smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[N@@H+](C)C[C@@H]1CNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000408181067 138209733 /nfs/dbraw/zinc/20/97/33/138209733.db2.gz AGBLEBBGIDSQJB-KBPBESRZSA-N 2 1 313.446 -0.796 10 0 DBAEMP NC(=O)[C@@H]1CCCN(C(=O)C[N@H+]2C[C@@H]3CCC[C@H]([NH3+])[C@@H]3C2)C1 ZINC000262377999 283318575 /nfs/dbraw/zinc/31/85/75/283318575.db2.gz YIGDDEMEGSEFRS-DGAVXFQQSA-N 2 1 308.426 -0.231 10 0 DBAEMP COC(=O)CCn1nc(C)c(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)c1C ZINC000262084086 374934471 /nfs/dbraw/zinc/93/44/71/374934471.db2.gz FUZKUJZCIXYODX-OCCSQVGLSA-N 2 1 310.398 -0.267 10 0 DBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2C[NH+]3CCN2CCC3)C[C@H]1C ZINC000367054238 377459894 /nfs/dbraw/zinc/45/98/94/377459894.db2.gz WLIIUMOAAXGWAL-QLFBSQMISA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2C[NH+]3CCN2CCC3)C[C@H]1C ZINC000367054238 377459901 /nfs/dbraw/zinc/45/99/01/377459901.db2.gz WLIIUMOAAXGWAL-QLFBSQMISA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2C[N@@H+]3CCN2CCC3)C[C@H]1C ZINC000367054238 377459907 /nfs/dbraw/zinc/45/99/07/377459907.db2.gz WLIIUMOAAXGWAL-QLFBSQMISA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2C[N@H+]3CCN2CCC3)C[C@H]1C ZINC000367054238 377459913 /nfs/dbraw/zinc/45/99/13/377459913.db2.gz WLIIUMOAAXGWAL-QLFBSQMISA-N 2 1 310.442 -0.710 10 0 DBAEMP COCC[N@@H+](C)CCCNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000117034241 379882256 /nfs/dbraw/zinc/88/22/56/379882256.db2.gz JWCBBFXZZSEDGF-AWEZNQCLSA-N 2 1 316.446 -0.073 10 0 DBAEMP COCC[N@@H+]1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@H]1C ZINC000247215166 380102197 /nfs/dbraw/zinc/10/21/97/380102197.db2.gz UYAVYQLBNXJUFQ-KGLIPLIRSA-N 2 1 314.430 -0.321 10 0 DBAEMP O[C@@H](CN1CC[NH+]2CCC[C@@H]2C1)CN1CC[N@H+]2CCC[C@H]2C1 ZINC000248719665 380111153 /nfs/dbraw/zinc/11/11/53/380111153.db2.gz DNRFTAVOYBLZQS-FVQHAEBGSA-N 2 1 308.470 -0.093 10 0 DBAEMP O[C@@H](CN1CC[N@@H+]2CCC[C@@H]2C1)CN1CC[NH+]2CCC[C@H]2C1 ZINC000248719665 380111161 /nfs/dbraw/zinc/11/11/61/380111161.db2.gz DNRFTAVOYBLZQS-FVQHAEBGSA-N 2 1 308.470 -0.093 10 0 DBAEMP O[C@@H](CN1CC[N@H+]2CCC[C@@H]2C1)CN1CC[NH+]2CCC[C@H]2C1 ZINC000248719665 380111168 /nfs/dbraw/zinc/11/11/68/380111168.db2.gz DNRFTAVOYBLZQS-FVQHAEBGSA-N 2 1 308.470 -0.093 10 0 DBAEMP COCC[N@@H+](C)CCNC(=O)N1CC[NH+](C[C@H](C)O)[C@@H](C)C1 ZINC000248650802 380111322 /nfs/dbraw/zinc/11/13/22/380111322.db2.gz UUQWWSCKXGTBKX-KBPBESRZSA-N 2 1 316.446 -0.339 10 0 DBAEMP COCC[NH+](C)CCNC(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000248650802 380111329 /nfs/dbraw/zinc/11/13/29/380111329.db2.gz UUQWWSCKXGTBKX-KBPBESRZSA-N 2 1 316.446 -0.339 10 0 DBAEMP COCC[NH+](C)CCNC(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000248650802 380111334 /nfs/dbraw/zinc/11/13/34/380111334.db2.gz UUQWWSCKXGTBKX-KBPBESRZSA-N 2 1 316.446 -0.339 10 0 DBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(=O)NC(N)=O)CC1 ZINC000105903250 392640501 /nfs/dbraw/zinc/64/05/01/392640501.db2.gz OHOPYHWIJUIIIE-NSHDSACASA-N 2 1 300.403 -0.404 10 0 DBAEMP CC[C@@H](O)CN1CCN(C(=O)NCC[N@@H+](C)CCOC)CC1 ZINC000185048047 545036628 /nfs/dbraw/zinc/03/66/28/545036628.db2.gz YHIKUSRKCPDKQA-CQSZACIVSA-N 2 1 316.446 -0.337 10 0 DBAEMP CC[C@@H](O)C[NH+]1CCN(C(=O)NCC[N@@H+](C)CCOC)CC1 ZINC000185048047 545036631 /nfs/dbraw/zinc/03/66/31/545036631.db2.gz YHIKUSRKCPDKQA-CQSZACIVSA-N 2 1 316.446 -0.337 10 0 DBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@H]1C ZINC000249007668 290110104 /nfs/dbraw/zinc/11/01/04/290110104.db2.gz VKYLZXHKPAIFNF-MNOVXSKESA-N 2 1 307.398 -0.418 10 0 DBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@H]1C ZINC000249007668 290110108 /nfs/dbraw/zinc/11/01/08/290110108.db2.gz VKYLZXHKPAIFNF-MNOVXSKESA-N 2 1 307.398 -0.418 10 0 DBAEMP CC(C)[C@@H](C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000262060711 519789269 /nfs/dbraw/zinc/78/92/69/519789269.db2.gz AVDMQJBSCCRBCE-MRLBHPIUSA-N 2 1 313.442 -0.183 10 0 DBAEMP O=C(NC[C@@H]1CCCN(C(=O)[C@H]2COCC[NH2+]2)C1)[C@@H]1CCC[NH2+]1 ZINC000261758341 526512481 /nfs/dbraw/zinc/51/24/81/526512481.db2.gz FQYLPNDWAKNAHT-MELADBBJSA-N 2 1 324.425 -0.918 10 0 DBAEMP CNC(=O)C[NH+]1CCC(NC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)CC1 ZINC000171901256 283315061 /nfs/dbraw/zinc/31/50/61/283315061.db2.gz UIRUOQJCRMCSIY-CQSZACIVSA-N 2 1 323.441 -0.314 10 0 DBAEMP CNC(=O)C[NH+]1CCC(NC(=O)N2CC[N@H+]3CCC[C@@H]3C2)CC1 ZINC000171901256 283315067 /nfs/dbraw/zinc/31/50/67/283315067.db2.gz UIRUOQJCRMCSIY-CQSZACIVSA-N 2 1 323.441 -0.314 10 0 DBAEMP C[N@@H+](CCCN1CC[NH+](C)CC1)C[C@H](O)CN1CCCC1=O ZINC000119130292 374251111 /nfs/dbraw/zinc/25/11/11/374251111.db2.gz GSDODBSEBDULKK-HNNXBMFYSA-N 2 1 312.458 -0.461 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@@H]2C[NH+]3CCN2CCC3)CC[N@H+]1C[C@@H](C)O ZINC000368251548 379685746 /nfs/dbraw/zinc/68/57/46/379685746.db2.gz GEUAXVNVLKDSHH-OAGGEKHMSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@@H]2C[N@@H+]3CCN2CCC3)CC[NH+]1C[C@@H](C)O ZINC000368251548 379685753 /nfs/dbraw/zinc/68/57/53/379685753.db2.gz GEUAXVNVLKDSHH-OAGGEKHMSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@@H]2C[N@H+]3CCN2CCC3)CC[NH+]1C[C@@H](C)O ZINC000368251548 379685764 /nfs/dbraw/zinc/68/57/64/379685764.db2.gz GEUAXVNVLKDSHH-OAGGEKHMSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@H]2C[NH+]3CCN2CCC3)CC[N@H+]1C[C@@H](C)O ZINC000368251546 379686152 /nfs/dbraw/zinc/68/61/52/379686152.db2.gz GEUAXVNVLKDSHH-BZUAXINKSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@H]2C[N@@H+]3CCN2CCC3)CC[NH+]1C[C@@H](C)O ZINC000368251546 379686159 /nfs/dbraw/zinc/68/61/59/379686159.db2.gz GEUAXVNVLKDSHH-BZUAXINKSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@H]2C[N@H+]3CCN2CCC3)CC[NH+]1C[C@@H](C)O ZINC000368251546 379686164 /nfs/dbraw/zinc/68/61/64/379686164.db2.gz GEUAXVNVLKDSHH-BZUAXINKSA-N 2 1 324.469 -0.320 10 0 DBAEMP CNC(=O)C[NH+]1CCC(NC(=O)N2CC[N@@H+]3CCC[C@H]3C2)CC1 ZINC000171901257 379697585 /nfs/dbraw/zinc/69/75/85/379697585.db2.gz UIRUOQJCRMCSIY-AWEZNQCLSA-N 2 1 323.441 -0.314 10 0 DBAEMP CNC(=O)C[NH+]1CCC(NC(=O)N2CC[N@H+]3CCC[C@H]3C2)CC1 ZINC000171901257 379697596 /nfs/dbraw/zinc/69/75/96/379697596.db2.gz UIRUOQJCRMCSIY-AWEZNQCLSA-N 2 1 323.441 -0.314 10 0 DBAEMP C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)[C@@H]2C[N@H+](C)CCO2)CC1 ZINC000125500782 379891725 /nfs/dbraw/zinc/89/17/25/379891725.db2.gz XHMRAXDMCSWBDV-HIFRSBDPSA-N 2 1 313.442 -0.132 10 0 DBAEMP C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)[C@@H]2C[N@@H+](C)CCO2)CC1 ZINC000125500782 379891732 /nfs/dbraw/zinc/89/17/32/379891732.db2.gz XHMRAXDMCSWBDV-HIFRSBDPSA-N 2 1 313.442 -0.132 10 0 DBAEMP COCC[N@@H+]1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@@H]1C ZINC000247215156 380103665 /nfs/dbraw/zinc/10/36/65/380103665.db2.gz UYAVYQLBNXJUFQ-KBPBESRZSA-N 2 1 314.430 -0.321 10 0 DBAEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)C[NH2+]C3CC3)CC2)C1 ZINC000154681515 381690669 /nfs/dbraw/zinc/69/06/69/381690669.db2.gz PAVXBEXKMAXIRL-INIZCTEOSA-N 2 1 324.469 -0.008 10 0 DBAEMP C[N@H+]1CCO[C@@H]2CN(c3cc(N4CCC[C@@H]4CO)ncn3)C[C@H]21 ZINC000301669334 393413689 /nfs/dbraw/zinc/41/36/89/393413689.db2.gz PTRCEIOGMXVADG-MGPQQGTHSA-N 2 1 319.409 -0.043 10 0 DBAEMP CN1CCO[C@@H]2CN(c3cc(N4CCC[C@@H]4CO)ncn3)C[C@H]21 ZINC000301669334 393413693 /nfs/dbraw/zinc/41/36/93/393413693.db2.gz PTRCEIOGMXVADG-MGPQQGTHSA-N 2 1 319.409 -0.043 10 0 DBAEMP CN(C)C(=O)COc1ccccc1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000262173119 544654327 /nfs/dbraw/zinc/65/43/27/544654327.db2.gz VLCXRIAKXVUQIK-ZIAGYGMSSA-N 2 1 307.394 -0.177 10 0 DBAEMP CN(C)C(=O)COc1ccccc1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000262173117 544654552 /nfs/dbraw/zinc/65/45/52/544654552.db2.gz VLCXRIAKXVUQIK-UONOGXRCSA-N 2 1 307.394 -0.177 10 0 DBAEMP CC[NH+]1CCN(C(=O)[C@H](C)N2CCO[C@@H](C[NH+](C)C)C2)CC1 ZINC000247161476 276191110 /nfs/dbraw/zinc/19/11/10/276191110.db2.gz MIGPWGQOFMIHIB-GJZGRUSLSA-N 2 1 312.458 -0.199 10 0 DBAEMP C[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)C[C@@H]1C[NH2+]CCO1 ZINC000312526822 374430352 /nfs/dbraw/zinc/43/03/52/374430352.db2.gz FIVAYDINVBQDTO-AGIUHOORSA-N 2 1 303.428 -0.527 10 0 DBAEMP O=C(NCCC[NH+]1CCN(c2ncccn2)CC1)C1C[NH2+]C1 ZINC000263286468 375211041 /nfs/dbraw/zinc/21/10/41/375211041.db2.gz KPDQTTYMCSLOKZ-UHFFFAOYSA-N 2 1 304.398 -0.676 10 0 DBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCN2CCC3)C[C@H]1C ZINC000367054236 377459704 /nfs/dbraw/zinc/45/97/04/377459704.db2.gz WLIIUMOAAXGWAL-ILXRZTDVSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)[C@@H]2C[NH+]3CCN2CCC3)C[C@H]1C ZINC000367054236 377459714 /nfs/dbraw/zinc/45/97/14/377459714.db2.gz WLIIUMOAAXGWAL-ILXRZTDVSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+]3CCN2CCC3)C[C@H]1C ZINC000367054236 377459720 /nfs/dbraw/zinc/45/97/20/377459720.db2.gz WLIIUMOAAXGWAL-ILXRZTDVSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2C[N@H+]3CCN2CCC3)C[C@H]1C ZINC000367054236 377459730 /nfs/dbraw/zinc/45/97/30/377459730.db2.gz WLIIUMOAAXGWAL-ILXRZTDVSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000182535939 378327689 /nfs/dbraw/zinc/32/76/89/378327689.db2.gz BNOAYGBIOXAWKM-AWEZNQCLSA-N 2 1 308.426 -0.249 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@@H]2C[NH+]3CCN2CCC3)CC[N@H+]1C[C@H](C)O ZINC000368251550 379685341 /nfs/dbraw/zinc/68/53/41/379685341.db2.gz GEUAXVNVLKDSHH-XHSDSOJGSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@@H]2C[N@@H+]3CCN2CCC3)CC[NH+]1C[C@H](C)O ZINC000368251550 379685352 /nfs/dbraw/zinc/68/53/52/379685352.db2.gz GEUAXVNVLKDSHH-XHSDSOJGSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC[C@@H]1CN(C(=O)[C@@H]2C[N@H+]3CCN2CCC3)CC[NH+]1C[C@H](C)O ZINC000368251550 379685361 /nfs/dbraw/zinc/68/53/61/379685361.db2.gz GEUAXVNVLKDSHH-XHSDSOJGSA-N 2 1 324.469 -0.320 10 0 DBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(CC(=O)NC3CC3)CC2)C1 ZINC000105845612 379874040 /nfs/dbraw/zinc/87/40/40/379874040.db2.gz VZYSYZOJUFWHJO-MRXNPFEDSA-N 2 1 324.469 -0.008 10 0 DBAEMP OC(CN1CC[NH+]2CCC[C@H]2C1)CN1CC[N@H+]2CCC[C@H]2C1 ZINC000248719667 380110939 /nfs/dbraw/zinc/11/09/39/380110939.db2.gz DNRFTAVOYBLZQS-HOTGVXAUSA-N 2 1 308.470 -0.093 10 0 DBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)C[NH2+]C3CC3)CC2)C1 ZINC000154681421 381690143 /nfs/dbraw/zinc/69/01/43/381690143.db2.gz PAVXBEXKMAXIRL-MRXNPFEDSA-N 2 1 324.469 -0.008 10 0 DBAEMP CC[N@H+]1CCC[C@@H](NC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C1 ZINC000174645019 391930244 /nfs/dbraw/zinc/93/02/44/391930244.db2.gz LGMJMQSVHBHQSP-ZIAGYGMSSA-N 2 1 310.442 -0.003 10 0 DBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCCC(=O)NC(N)=O)CC1 ZINC000171589272 393477192 /nfs/dbraw/zinc/47/71/92/393477192.db2.gz QAMPEXFMBUJRJD-GFCCVEGCSA-N 2 1 314.430 -0.014 10 0 DBAEMP CC(C)[C@@H](C(=O)NC[C@@H]1C[NH2+]C[C@H]1O)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000262060713 544464594 /nfs/dbraw/zinc/46/45/94/544464594.db2.gz AVDMQJBSCCRBCE-QMIVOQANSA-N 2 1 313.442 -0.183 10 0 DBAEMP C[N@H+]1CCC[C@@H]1C(=O)Nc1ccn(CCN2CCOCC2)n1 ZINC000329489082 544483128 /nfs/dbraw/zinc/48/31/28/544483128.db2.gz HIIQYCMESHBUMC-CYBMUJFWSA-N 2 1 307.398 0.248 10 0 DBAEMP CN(C)C(=O)COc1ccccc1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000262173115 544654584 /nfs/dbraw/zinc/65/45/84/544654584.db2.gz VLCXRIAKXVUQIK-KGLIPLIRSA-N 2 1 307.394 -0.177 10 0 DBAEMP CC[NH+]1CCN(C(=O)[C@@H](C)N2CCO[C@H](C[NH+](C)C)C2)CC1 ZINC000105925224 279343177 /nfs/dbraw/zinc/34/31/77/279343177.db2.gz MIGPWGQOFMIHIB-HUUCEWRRSA-N 2 1 312.458 -0.199 10 0 DBAEMP CN1CC[N@@H+](C)C[C@H]1CNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000408181070 535946883 /nfs/dbraw/zinc/94/68/83/535946883.db2.gz AGBLEBBGIDSQJB-ZIAGYGMSSA-N 2 1 313.446 -0.796 10 0 DBAEMP C[NH+](C)[C@@H]1CCN(C(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000408024823 138203155 /nfs/dbraw/zinc/20/31/55/138203155.db2.gz HZKIDYXAIFJBDC-CYBMUJFWSA-N 2 1 311.430 -0.504 10 0 DBAEMP C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000182535918 378328146 /nfs/dbraw/zinc/32/81/46/378328146.db2.gz BNOAYGBIOXAWKM-CQSZACIVSA-N 2 1 308.426 -0.249 10 0 DBAEMP [NH3+]C[C@H]1CCC[C@H]1C(=O)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000261854456 303425448 /nfs/dbraw/zinc/42/54/48/303425448.db2.gz QUIOMDXJIIALKI-MGPQQGTHSA-N 2 1 308.426 -0.216 10 0 DBAEMP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@H]([NH3+])CC(N)=O ZINC000389912142 664169517 /nfs/dbraw/zinc/16/95/17/664169517.db2.gz JOGLJJCMUUXGOC-BNOWGMLFSA-N 2 1 304.394 -0.174 10 0 DBAEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@H]([NH3+])CC(N)=O ZINC000389912142 664169530 /nfs/dbraw/zinc/16/95/30/664169530.db2.gz JOGLJJCMUUXGOC-BNOWGMLFSA-N 2 1 304.394 -0.174 10 0 DBAEMP NC(=O)[C@H]1CCC[N@@H+](CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072447711 191169259 /nfs/dbraw/zinc/16/92/59/191169259.db2.gz YKUSLVQPTCLJQY-LBPRGKRZSA-N 2 1 318.425 -0.226 10 0 DBAEMP C[N@H+]1CC2(C[C@@H]1C(=O)NCCc1nnc(N)s1)CC[NH2+]CC2 ZINC000072477089 191180082 /nfs/dbraw/zinc/18/00/82/191180082.db2.gz ADEVNEWEFZLAGQ-SNVBAGLBSA-N 2 1 324.454 -0.147 10 0 DBAEMP 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308.426 -0.044 10 0 DBAEMP CCc1[nH+]ccn1CC(=O)N1C[C@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000077286406 664852794 /nfs/dbraw/zinc/85/27/94/664852794.db2.gz RPPUDRKOZITAFF-NEPJUHHUSA-N 2 1 307.398 -0.102 10 0 DBAEMP O=C(N[C@H]1CCCC[NH2+]C1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000333663673 378562120 /nfs/dbraw/zinc/56/21/20/378562120.db2.gz LYKHZPZIVYHKLW-UONOGXRCSA-N 2 1 323.441 -0.266 10 0 DBAEMP C[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)C[C@H]1C[NH2+]CCO1 ZINC000312526826 378567407 /nfs/dbraw/zinc/56/74/07/378567407.db2.gz FIVAYDINVBQDTO-FRRDWIJNSA-N 2 1 303.428 -0.527 10 0 DBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@@H]1C ZINC000248644594 378572774 /nfs/dbraw/zinc/57/27/74/378572774.db2.gz SAXGADIWYOUQFE-IHRRRGAJSA-N 2 1 314.430 -0.587 10 0 DBAEMP C[C@H](O)CN1CCN(C(=O)NC[C@H]2CN(C)CCO2)C[C@@H]1C ZINC000248644594 378572780 /nfs/dbraw/zinc/57/27/80/378572780.db2.gz SAXGADIWYOUQFE-IHRRRGAJSA-N 2 1 314.430 -0.587 10 0 DBAEMP Cn1cc([C@@H]2C[NH2+]CCN2C(=O)C[C@H]2CSCC[NH2+]2)cn1 ZINC000181371175 379748868 /nfs/dbraw/zinc/74/88/68/379748868.db2.gz KDGZUPCULUIRFW-STQMWFEESA-N 2 1 309.439 -0.012 10 0 DBAEMP O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000262152406 380172295 /nfs/dbraw/zinc/17/22/95/380172295.db2.gz HWJBBTKWFJGRJF-JYJNAYRXSA-N 2 1 319.405 -0.416 10 0 DBAEMP O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000262152406 380172298 /nfs/dbraw/zinc/17/22/98/380172298.db2.gz HWJBBTKWFJGRJF-JYJNAYRXSA-N 2 1 319.405 -0.416 10 0 DBAEMP CC(C)[N@H+]1CCO[C@H](CN2CCN([C@H]3CCNC3=O)CC2)C1 ZINC000245675931 381568799 /nfs/dbraw/zinc/56/87/99/381568799.db2.gz HJAFAMPWHHAUGZ-CABCVRRESA-N 2 1 310.442 -0.398 10 0 DBAEMP CC(C)N1CCO[C@H](CN2CCN([C@H]3CCNC3=O)CC2)C1 ZINC000245675931 381568807 /nfs/dbraw/zinc/56/88/07/381568807.db2.gz HJAFAMPWHHAUGZ-CABCVRRESA-N 2 1 310.442 -0.398 10 0 DBAEMP C[NH+](C)CCNC(=O)[C@@H]1C[C@@H]2CN(c3ncccn3)C[C@@H]2[N@@H+]1C ZINC000247957988 257112758 /nfs/dbraw/zinc/11/27/58/257112758.db2.gz DJBVTUPPVUGRJJ-RDBSUJKOSA-N 2 1 318.425 -0.337 10 0 DBAEMP C[NH+](C)CCNC(=O)[C@@H]1C[C@@H]2CN(c3ncccn3)C[C@@H]2[N@H+]1C ZINC000247957988 257112759 /nfs/dbraw/zinc/11/27/59/257112759.db2.gz DJBVTUPPVUGRJJ-RDBSUJKOSA-N 2 1 318.425 -0.337 10 0 DBAEMP CC(C)(C(=O)NCC[NH+]1CCSCC1)N1CC[NH2+]CC1 ZINC000226390198 391961845 /nfs/dbraw/zinc/96/18/45/391961845.db2.gz TZBIEBVJQJELNC-UHFFFAOYSA-N 2 1 300.472 -0.165 10 0 DBAEMP O=C(NC[C@@H]1CCCN(C(=O)[C@@H]2COCC[NH2+]2)C1)[C@H]1CCC[NH2+]1 ZINC000261758342 544651015 /nfs/dbraw/zinc/65/10/15/544651015.db2.gz FQYLPNDWAKNAHT-MJBXVCDLSA-N 2 1 324.425 -0.918 10 0 DBAEMP O=C(NC[C@@H]1CCCN(C(=O)[C@@H]2COCC[NH2+]2)C1)[C@@H]1CCC[NH2+]1 ZINC000261758340 544651225 /nfs/dbraw/zinc/65/12/25/544651225.db2.gz FQYLPNDWAKNAHT-IHRRRGAJSA-N 2 1 324.425 -0.918 10 0 DBAEMP CC[C@H]1CN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC[N@H+]1C[C@H](C)O ZINC000249002579 523246904 /nfs/dbraw/zinc/24/69/04/523246904.db2.gz QBGXPPIDUFJPRN-RYUDHWBXSA-N 2 1 321.425 -0.027 10 0 DBAEMP C[NH+]1CCN(C(=O)CCNC(=O)N[C@H]2CCCC[NH2+]C2)CC1 ZINC000333933311 523871670 /nfs/dbraw/zinc/87/16/70/523871670.db2.gz HOQDTQORWUPVCO-ZDUSSCGKSA-N 2 1 311.430 -0.408 10 0 DBAEMP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]([NH3+])CC(N)=O ZINC000389912151 664169465 /nfs/dbraw/zinc/16/94/65/664169465.db2.gz JOGLJJCMUUXGOC-XBFCOCLRSA-N 2 1 304.394 -0.174 10 0 DBAEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]([NH3+])CC(N)=O ZINC000389912151 664169467 /nfs/dbraw/zinc/16/94/67/664169467.db2.gz JOGLJJCMUUXGOC-XBFCOCLRSA-N 2 1 304.394 -0.174 10 0 DBAEMP COCC[N@H+](C)CCNC(=O)N1CC[NH+](CCOC)[C@H](C)C1 ZINC000117490648 379561470 /nfs/dbraw/zinc/56/14/70/379561470.db2.gz WURIQBKSAKNXGH-CQSZACIVSA-N 2 1 316.446 -0.073 10 0 DBAEMP COCC[N@@H+](C)CCNC(=O)N1CC[NH+](CCOC)[C@H](C)C1 ZINC000117490648 379561479 /nfs/dbraw/zinc/56/14/79/379561479.db2.gz WURIQBKSAKNXGH-CQSZACIVSA-N 2 1 316.446 -0.073 10 0 DBAEMP COCC[NH+](C)CCNC(=O)N1CC[N@H+](CCOC)[C@H](C)C1 ZINC000117490648 379561482 /nfs/dbraw/zinc/56/14/82/379561482.db2.gz WURIQBKSAKNXGH-CQSZACIVSA-N 2 1 316.446 -0.073 10 0 DBAEMP COCC[NH+](C)CCNC(=O)N1CC[N@@H+](CCOC)[C@H](C)C1 ZINC000117490648 379561490 /nfs/dbraw/zinc/56/14/90/379561490.db2.gz WURIQBKSAKNXGH-CQSZACIVSA-N 2 1 316.446 -0.073 10 0 DBAEMP Cn1cc([C@H]2C[NH2+]CCN2C(=O)C[C@@H]2CSCC[NH2+]2)cn1 ZINC000181371158 379750292 /nfs/dbraw/zinc/75/02/92/379750292.db2.gz KDGZUPCULUIRFW-CHWSQXEVSA-N 2 1 309.439 -0.012 10 0 DBAEMP CC[C@@H](CO)[NH+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC1 ZINC000188981506 379778885 /nfs/dbraw/zinc/77/88/85/379778885.db2.gz CELASWPCESNLBN-NSHDSACASA-N 2 1 307.398 -0.416 10 0 DBAEMP COCC[N@@H+](C)CCNC(=O)N1CC[NH+](C[C@H](C)O)[C@H](C)C1 ZINC000248650803 380110420 /nfs/dbraw/zinc/11/04/20/380110420.db2.gz UUQWWSCKXGTBKX-KGLIPLIRSA-N 2 1 316.446 -0.339 10 0 DBAEMP COCC[NH+](C)CCNC(=O)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000248650803 380110425 /nfs/dbraw/zinc/11/04/25/380110425.db2.gz UUQWWSCKXGTBKX-KGLIPLIRSA-N 2 1 316.446 -0.339 10 0 DBAEMP COCC[NH+](C)CCNC(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000248650803 380110428 /nfs/dbraw/zinc/11/04/28/380110428.db2.gz UUQWWSCKXGTBKX-KGLIPLIRSA-N 2 1 316.446 -0.339 10 0 DBAEMP OC[C@@H]1C[C@@H](O)C[NH+]1CCCCCC[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000248396709 670765448 /nfs/dbraw/zinc/76/54/48/670765448.db2.gz QMVPNMNNAXKYHN-YHUYYLMFSA-N 2 1 316.442 -0.598 10 0 DBAEMP OC[C@@H]1C[C@H](O)C[NH+]1CCCCCC[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000248396709 670765453 /nfs/dbraw/zinc/76/54/53/670765453.db2.gz QMVPNMNNAXKYHN-YHUYYLMFSA-N 2 1 316.442 -0.598 10 0 DBAEMP OC[C@@H]1C[C@H](O)C[NH+]1CCCCCC[N@H+]1C[C@H](O)C[C@H]1CO ZINC000248396709 670765465 /nfs/dbraw/zinc/76/54/65/670765465.db2.gz QMVPNMNNAXKYHN-YHUYYLMFSA-N 2 1 316.442 -0.598 10 0 DBAEMP C[N@H+]1CC2(C[C@H]1C(=O)NCc1cc(=O)[nH]cn1)CC[NH2+]CC2 ZINC000072457629 191172511 /nfs/dbraw/zinc/17/25/11/191172511.db2.gz CJKIHHHJPHUQOS-LBPRGKRZSA-N 2 1 305.382 -0.540 10 0 DBAEMP COCCn1nc(C(=O)N2CCC[N@@H+](C)CC2)c2c1CC[NH2+]C2 ZINC000299784149 378051100 /nfs/dbraw/zinc/05/11/00/378051100.db2.gz ZDWITHHIYBOAGW-UHFFFAOYSA-N 2 1 321.425 -0.047 10 0 DBAEMP O=C(N[C@@H]1CCCC[NH2+]C1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000333663672 378561484 /nfs/dbraw/zinc/56/14/84/378561484.db2.gz LYKHZPZIVYHKLW-KGLIPLIRSA-N 2 1 323.441 -0.266 10 0 DBAEMP CC(C)[C@@H](CNC(=O)N(C)[C@H]1C[NH2+]C[C@@H]1O)[NH+]1CCOCC1 ZINC000333910061 378567987 /nfs/dbraw/zinc/56/79/87/378567987.db2.gz LBKFKNUUTHUPGS-RDBSUJKOSA-N 2 1 314.430 -0.683 10 0 DBAEMP CC[NH+]1CCN(C(=O)[C@H](C)N2CCO[C@H](C[NH+](C)C)C2)CC1 ZINC000105925227 285305352 /nfs/dbraw/zinc/30/53/52/285305352.db2.gz MIGPWGQOFMIHIB-LSDHHAIUSA-N 2 1 312.458 -0.199 10 0 DBAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCCC(=O)NC(N)=O)CC1 ZINC000171589268 393477072 /nfs/dbraw/zinc/47/70/72/393477072.db2.gz QAMPEXFMBUJRJD-LBPRGKRZSA-N 2 1 314.430 -0.014 10 0 DBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@H]1C ZINC000188761878 287093518 /nfs/dbraw/zinc/09/35/18/287093518.db2.gz VKYLZXHKPAIFNF-GHMZBOCLSA-N 2 1 307.398 -0.418 10 0 DBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@H]1C ZINC000188761878 287093520 /nfs/dbraw/zinc/09/35/20/287093520.db2.gz VKYLZXHKPAIFNF-GHMZBOCLSA-N 2 1 307.398 -0.418 10 0 DBAEMP Cn1cc([C@H]2C[NH2+]CCN2C(=O)C[C@H]2CSCC[NH2+]2)cn1 ZINC000181371193 279349710 /nfs/dbraw/zinc/34/97/10/279349710.db2.gz KDGZUPCULUIRFW-QWHCGFSZSA-N 2 1 309.439 -0.012 10 0 DBAEMP CC[C@H]1CN(C(=O)N[C@@H]2[C@H]3C[NH2+]C[C@H]32)C[C@@H]1[NH+]1CCOCC1 ZINC000333815155 523239067 /nfs/dbraw/zinc/23/90/67/523239067.db2.gz JYSVKVRBLSHYIJ-SBJFKYEJSA-N 2 1 308.426 -0.044 10 0 DBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)[C@H]2C[NH+]3CCN2CCC3)C[C@@H]1C ZINC000367054239 377459259 /nfs/dbraw/zinc/45/92/59/377459259.db2.gz WLIIUMOAAXGWAL-SOUVJXGZSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)[C@H]2C[NH+]3CCN2CCC3)C[C@@H]1C ZINC000367054239 377459261 /nfs/dbraw/zinc/45/92/61/377459261.db2.gz WLIIUMOAAXGWAL-SOUVJXGZSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2C[N@@H+]3CCN2CCC3)C[C@@H]1C ZINC000367054239 377459266 /nfs/dbraw/zinc/45/92/66/377459266.db2.gz WLIIUMOAAXGWAL-SOUVJXGZSA-N 2 1 310.442 -0.710 10 0 DBAEMP C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2C[N@H+]3CCN2CCC3)C[C@@H]1C ZINC000367054239 377459270 /nfs/dbraw/zinc/45/92/70/377459270.db2.gz WLIIUMOAAXGWAL-SOUVJXGZSA-N 2 1 310.442 -0.710 10 0 DBAEMP O=C(N[C@@H]1CCCC[NH2+]C1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000333663675 378561452 /nfs/dbraw/zinc/56/14/52/378561452.db2.gz LYKHZPZIVYHKLW-ZIAGYGMSSA-N 2 1 323.441 -0.266 10 0 DBAEMP C[NH+]1CCN(C(=O)CCNC(=O)N2CC[N@@H+]3CCC[C@H]3C2)CC1 ZINC000171900761 379695537 /nfs/dbraw/zinc/69/55/37/379695537.db2.gz YGFGENSQPKRDRZ-AWEZNQCLSA-N 2 1 323.441 -0.360 10 0 DBAEMP C[NH+]1CCN(C(=O)CCNC(=O)N2CC[N@H+]3CCC[C@H]3C2)CC1 ZINC000171900761 379695546 /nfs/dbraw/zinc/69/55/46/379695546.db2.gz YGFGENSQPKRDRZ-AWEZNQCLSA-N 2 1 323.441 -0.360 10 0 DBAEMP COCCC[N@@H+](C)CCNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000175735035 379715892 /nfs/dbraw/zinc/71/58/92/379715892.db2.gz CNQDZRPYCNQBEY-AWEZNQCLSA-N 2 1 316.446 -0.073 10 0 DBAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCN2C(=O)CNC2=O)CC1 ZINC000171588901 392576899 /nfs/dbraw/zinc/57/68/99/392576899.db2.gz PMIXJPKAOAXICN-GFCCVEGCSA-N 2 1 312.414 -0.437 10 0 DBAEMP C[C@H]1C[N@@H+]2CCCC[C@@H]2CN1S(=O)(=O)N1CC[NH2+]CC1 ZINC000094441019 665833873 /nfs/dbraw/zinc/83/38/73/665833873.db2.gz RKKDQTOOGOZCTK-QWHCGFSZSA-N 2 1 302.444 -0.305 10 0 DBAEMP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)[C@@H]([NH3+])CC(N)=O ZINC000389912146 664169231 /nfs/dbraw/zinc/16/92/31/664169231.db2.gz JOGLJJCMUUXGOC-KWCYVHTRSA-N 2 1 304.394 -0.174 10 0 DBAEMP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NC(=O)[C@@H]([NH3+])CC(N)=O ZINC000389912146 664169232 /nfs/dbraw/zinc/16/92/32/664169232.db2.gz JOGLJJCMUUXGOC-KWCYVHTRSA-N 2 1 304.394 -0.174 10 0 DBAEMP C[C@@H](O)C[N@@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@@H]1C ZINC000188761896 379776167 /nfs/dbraw/zinc/77/61/67/379776167.db2.gz VKYLZXHKPAIFNF-WDEREUQCSA-N 2 1 307.398 -0.418 10 0 DBAEMP C[C@@H](O)C[N@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@@H]1C ZINC000188761896 379776170 /nfs/dbraw/zinc/77/61/70/379776170.db2.gz VKYLZXHKPAIFNF-WDEREUQCSA-N 2 1 307.398 -0.418 10 0 DBAEMP CN1CCCN(C/C=C/C[N@@H+]2CCCN(C)C(=O)C2)CC1=O ZINC000191145911 379788409 /nfs/dbraw/zinc/78/84/09/379788409.db2.gz OOXHBHSNMMEITR-ONEGZZNKSA-N 2 1 308.426 -0.129 10 0 DBAEMP CN1CCCN(C/C=C/C[N@H+]2CCCN(C)C(=O)C2)CC1=O ZINC000191145911 379788416 /nfs/dbraw/zinc/78/84/16/379788416.db2.gz OOXHBHSNMMEITR-ONEGZZNKSA-N 2 1 308.426 -0.129 10 0 DBAEMP O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000262152400 380171332 /nfs/dbraw/zinc/17/13/32/380171332.db2.gz HWJBBTKWFJGRJF-ARFHVFGLSA-N 2 1 319.405 -0.416 10 0 DBAEMP O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000262152400 380171340 /nfs/dbraw/zinc/17/13/40/380171340.db2.gz HWJBBTKWFJGRJF-ARFHVFGLSA-N 2 1 319.405 -0.416 10 0 DBAEMP C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)[C@H]2C[N@H+](C)CCO2)CC1 ZINC000125501252 393505789 /nfs/dbraw/zinc/50/57/89/393505789.db2.gz XHMRAXDMCSWBDV-UKRRQHHQSA-N 2 1 313.442 -0.132 10 0 DBAEMP C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000125501252 393505795 /nfs/dbraw/zinc/50/57/95/393505795.db2.gz XHMRAXDMCSWBDV-UKRRQHHQSA-N 2 1 313.442 -0.132 10 0 DBAEMP CN(C)C(=O)CC[NH+]1CCN(C(=O)[C@@H]2CCC[C@@H]2C[NH3+])CC1 ZINC000261877289 276750570 /nfs/dbraw/zinc/75/05/70/276750570.db2.gz YNCQBOVVQKIOMY-ZIAGYGMSSA-N 2 1 310.442 -0.016 10 0 DBAEMP CC[C@@H]1CN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC[N@H+]1C[C@H](C)O ZINC000249002576 280380151 /nfs/dbraw/zinc/38/01/51/280380151.db2.gz QBGXPPIDUFJPRN-NWDGAFQWSA-N 2 1 321.425 -0.027 10 0 DBAEMP CCCNC(=O)NC(=O)C[N@H+]1CC2(CC[NH2+]CC2)[C@@H]2COC[C@@H]21 ZINC000333835390 519884258 /nfs/dbraw/zinc/88/42/58/519884258.db2.gz KCRCEKSLDIJTBD-OLZOCXBDSA-N 2 1 324.425 -0.077 10 0 DBAEMP CNC(=O)NC(=O)CC[N@@H+](C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000105903245 524077233 /nfs/dbraw/zinc/07/72/33/524077233.db2.gz DIINISHZCFBFSA-LBPRGKRZSA-N 2 1 314.430 -0.143 10 0 DBAEMP O=C(N[C@H]1CCCC[NH2+]C1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000333663670 295850714 /nfs/dbraw/zinc/85/07/14/295850714.db2.gz LYKHZPZIVYHKLW-KBPBESRZSA-N 2 1 323.441 -0.266 10 0 DBAEMP CNC(=O)C[NH+]1CCC(NC(=O)N2CC[C@@H]([NH+](C)C)C2)CC1 ZINC000408024629 138203245 /nfs/dbraw/zinc/20/32/45/138203245.db2.gz FBYJZDDUBPJCOV-CYBMUJFWSA-N 2 1 311.430 -0.458 10 0 DBAEMP C[NH+](C)[C@H]1CCN(C(=O)NCCC(=O)N2CC[NH+](C)CC2)C1 ZINC000408024824 138203278 /nfs/dbraw/zinc/20/32/78/138203278.db2.gz HZKIDYXAIFJBDC-ZDUSSCGKSA-N 2 1 311.430 -0.504 10 0 DBAEMP C[C@@H](NC(N)=O)C(=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@@H+]3C)CC1 ZINC000154402046 375062927 /nfs/dbraw/zinc/06/29/27/375062927.db2.gz JTXDKELZIXWIQA-HABKJSAYSA-N 2 1 323.441 -0.187 10 0 DBAEMP O=C1c2ccccc2C(=O)N1C[C@@H](O)C[N@H+]1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000382100933 375596685 /nfs/dbraw/zinc/59/66/85/375596685.db2.gz OINNUEISOCPXKZ-XQQFMLRXSA-N 2 1 315.373 -0.205 10 0 DBAEMP 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WRBIDYJUZGWQDL-JHZNUDOXSA-N 2 1 308.426 -0.037 10 0 DBAEMP C[C@@H]1C(=O)NCCCN1C/C=C\C[N@H+]1CCCNC(=O)[C@H]1C ZINC000588564340 544689653 /nfs/dbraw/zinc/68/96/53/544689653.db2.gz WRBIDYJUZGWQDL-JHZNUDOXSA-N 2 1 308.426 -0.037 10 0 DBAEMP C[NH+]1CCN(C(=O)CCNC(=O)N[C@@H]2CCCC[NH2+]C2)CC1 ZINC000333933310 523871765 /nfs/dbraw/zinc/87/17/65/523871765.db2.gz HOQDTQORWUPVCO-CYBMUJFWSA-N 2 1 311.430 -0.408 10 0 DBAEMP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000408181069 535946798 /nfs/dbraw/zinc/94/67/98/535946798.db2.gz AGBLEBBGIDSQJB-UONOGXRCSA-N 2 1 313.446 -0.796 10 0 DBAEMP NC(=O)[C@@H]1CCC[N@@H+](CCNc2ncnc3c2CC[NH2+]CC3)C1 ZINC000072447712 191168966 /nfs/dbraw/zinc/16/89/66/191168966.db2.gz YKUSLVQPTCLJQY-GFCCVEGCSA-N 2 1 318.425 -0.226 10 0 DBAEMP CCN1CCN(C(=O)[C@@H](C)[N@@H+]2CC[C@@H](NC(=O)NC)C2)CC1 ZINC000408254881 138212623 /nfs/dbraw/zinc/21/26/23/138212623.db2.gz FXIXDWXZHOJRMC-CHWSQXEVSA-N 2 1 311.430 -0.458 10 0 DBAEMP CCN1CCN(C(=O)[C@@H](C)[N@H+]2CC[C@@H](NC(=O)NC)C2)CC1 ZINC000408254881 138212624 /nfs/dbraw/zinc/21/26/24/138212624.db2.gz FXIXDWXZHOJRMC-CHWSQXEVSA-N 2 1 311.430 -0.458 10 0 DBAEMP O=C(NCc1cccc(C[NH+]2CCOCC2)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000262304344 284007060 /nfs/dbraw/zinc/00/70/60/284007060.db2.gz ARWBRJZSWXGATB-HOTGVXAUSA-N 2 1 319.405 -0.142 10 0 DBAEMP COC(=O)CCn1nc(C)c(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)c1C ZINC000262084088 374934244 /nfs/dbraw/zinc/93/42/44/374934244.db2.gz FUZKUJZCIXYODX-TZMCWYRMSA-N 2 1 310.398 -0.267 10 0 DBAEMP CC[C@@H]1CN(C[C@@H](O)CN2CCOCC2)CC[N@H+]1C[C@H](C)O ZINC000247014907 380102597 /nfs/dbraw/zinc/10/25/97/380102597.db2.gz CICXKYARMMYDMP-XHSDSOJGSA-N 2 1 315.458 -0.544 10 0 DBAEMP CC[C@@H]1C[N@H+](C[C@@H](O)CN2CCOCC2)CCN1C[C@H](C)O ZINC000247014907 380102606 /nfs/dbraw/zinc/10/26/06/380102606.db2.gz CICXKYARMMYDMP-XHSDSOJGSA-N 2 1 315.458 -0.544 10 0 DBAEMP O=C(NC[C@@H]1CCCN(C(=O)[C@H]2COCC[NH2+]2)C1)[C@H]1CCC[NH2+]1 ZINC000261758339 380154605 /nfs/dbraw/zinc/15/46/05/380154605.db2.gz FQYLPNDWAKNAHT-BFHYXJOUSA-N 2 1 324.425 -0.918 10 0 DBAEMP CC(C)[N@H+]1CCO[C@@H](CN2CCN([C@H]3CCNC3=O)CC2)C1 ZINC000245675937 381569245 /nfs/dbraw/zinc/56/92/45/381569245.db2.gz HJAFAMPWHHAUGZ-GJZGRUSLSA-N 2 1 310.442 -0.398 10 0 DBAEMP CC(C)N1CCO[C@@H](CN2CCN([C@H]3CCNC3=O)CC2)C1 ZINC000245675937 381569253 /nfs/dbraw/zinc/56/92/53/381569253.db2.gz HJAFAMPWHHAUGZ-GJZGRUSLSA-N 2 1 310.442 -0.398 10 0 DBAEMP C[C@H](O)C[N@@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@@H]1C ZINC000249007669 290110004 /nfs/dbraw/zinc/11/00/04/290110004.db2.gz VKYLZXHKPAIFNF-QWRGUYRKSA-N 2 1 307.398 -0.418 10 0 DBAEMP C[C@H](O)C[N@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@@H]1C ZINC000249007669 290110011 /nfs/dbraw/zinc/11/00/11/290110011.db2.gz VKYLZXHKPAIFNF-QWRGUYRKSA-N 2 1 307.398 -0.418 10 0 DBAEMP CC[C@H](CO)[NH+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)CC1 ZINC000188981525 522204688 /nfs/dbraw/zinc/20/46/88/522204688.db2.gz CELASWPCESNLBN-LLVKDONJSA-N 2 1 307.398 -0.416 10 0 DBAEMP