smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000039354708 183017278 /nfs/dbraw/zinc/01/72/78/183017278.db2.gz ITBPROUWHKYZOD-IBGZPJMESA-N 1 1 322.408 2.925 10 30 DFEEMO C=CCNC(=O)C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000039354708 183017281 /nfs/dbraw/zinc/01/72/81/183017281.db2.gz ITBPROUWHKYZOD-IBGZPJMESA-N 1 1 322.408 2.925 10 30 DFEEMO CC[N@H+](CC/C(N)=N/O)Cc1ccc(Br)cc1F ZINC000042452990 183272228 /nfs/dbraw/zinc/27/22/28/183272228.db2.gz XDNVXVUYANYBNU-UHFFFAOYSA-N 1 1 318.190 2.547 10 30 DFEEMO CC[N@@H+](CC/C(N)=N/O)Cc1ccc(Br)cc1F ZINC000042452990 183272230 /nfs/dbraw/zinc/27/22/30/183272230.db2.gz XDNVXVUYANYBNU-UHFFFAOYSA-N 1 1 318.190 2.547 10 30 DFEEMO N/C(CC[N@@H+](Cc1cccc(Br)c1)C1CC1)=N/O ZINC000042531492 183282023 /nfs/dbraw/zinc/28/20/23/183282023.db2.gz QWRCYUXNOMLMML-UHFFFAOYSA-N 1 1 312.211 2.550 10 30 DFEEMO CC(C)(C)OC(=O)NCC[N@H+]1CC[C@H](c2cccc(C#N)c2)C1 ZINC000616613171 399490384 /nfs/dbraw/zinc/49/03/84/399490384.db2.gz YZXJVDXIYSCRQR-INIZCTEOSA-N 1 1 315.417 2.872 10 30 DFEEMO C[C@H]1C[C@@H](C(=O)Nc2cccc(N3CCC3=O)c2)CC[N@H+]1C ZINC000329725180 336070836 /nfs/dbraw/zinc/07/08/36/336070836.db2.gz ODWAUXZFKSTVGK-STQMWFEESA-N 1 1 301.390 2.742 10 30 DFEEMO O=C(NCC1(CO)CCCC1)[C@@H]1CC[N@@H+]1Cc1ccccc1 ZINC000329970477 336101384 /nfs/dbraw/zinc/10/13/84/336101384.db2.gz VABJNWPGWUAIBE-INIZCTEOSA-N 1 1 302.418 2.770 10 30 DFEEMO O=C(NCC1(CO)CCCC1)[C@@H]1CC[N@H+]1Cc1ccccc1 ZINC000329970477 336101385 /nfs/dbraw/zinc/10/13/85/336101385.db2.gz VABJNWPGWUAIBE-INIZCTEOSA-N 1 1 302.418 2.770 10 30 DFEEMO N#C[C@H]1C[N@H+](CC23CCC(CC2)C3)C[C@@]12c1ccccc1NC2=O ZINC000333711597 336208658 /nfs/dbraw/zinc/20/86/58/336208658.db2.gz PYARFLYHJRHZIL-HMZDGZNZSA-N 1 1 321.424 2.912 10 30 DFEEMO C#C[C@]1(O)CC[C@H]2[N@H+]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C ZINC000004213152 181085251 /nfs/dbraw/zinc/08/52/51/181085251.db2.gz NTHOJXSFNBUDMY-ZRNYENFQSA-N 1 1 311.425 2.921 10 30 in-man DFEEMO CC(C)[N@H+]1CCC[C@H](CNC(=O)C[C@@H](C)N2CCCCC2=O)C1 ZINC000329943855 336097993 /nfs/dbraw/zinc/09/79/93/336097993.db2.gz WKWXALFDGYYVQZ-HZPDHXFCSA-N 1 1 323.481 2.854 10 30 DFEEMO Cc1[nH+]cc2n1CC[C@H](C(=O)N[C@H]1CCc3ccccc3C1=O)C2 ZINC000330193401 336122845 /nfs/dbraw/zinc/12/28/45/336122845.db2.gz YMZXZMYJXLCABN-YOEHRIQHSA-N 1 1 323.396 2.908 10 30 DFEEMO N#CCCCOc1cccc(C[NH2+]Cc2nnc3ccccn32)c1 ZINC000237823794 332392726 /nfs/dbraw/zinc/39/27/26/332392726.db2.gz ZDEFSHCFFFRXGM-UHFFFAOYSA-N 1 1 321.384 2.702 10 30 DFEEMO O=C(N[C@@H]1CC[N@H+](C2CC2)C1)N[C@@H]1CCCc2c(O)cccc21 ZINC000330108371 336114124 /nfs/dbraw/zinc/11/41/24/336114124.db2.gz NOTAWXOMVOZJHC-MLGOLLRUSA-N 1 1 315.417 2.510 10 30 DFEEMO O/N=C(/c1ccccc1)c1cccc(CC[NH+]2CCOCC2)c1 ZINC000029405440 398484871 /nfs/dbraw/zinc/48/48/71/398484871.db2.gz RAYQZOAYTWILBQ-VXPUYCOJSA-N 1 1 310.397 2.788 10 30 DFEEMO CC(C)(C)OC(=O)NCC[N@H+]1CC[C@@H](c2cccc(C#N)c2)C1 ZINC000616628112 399491345 /nfs/dbraw/zinc/49/13/45/399491345.db2.gz YZXJVDXIYSCRQR-MRXNPFEDSA-N 1 1 315.417 2.872 10 30 DFEEMO O=C(Nc1cnn(C(F)F)c1)[C@H]1CCC[N@H+]1C1CCOCC1 ZINC000329763011 336079096 /nfs/dbraw/zinc/07/90/96/336079096.db2.gz TZRUPAOZZZQTKU-GFCCVEGCSA-N 1 1 314.336 2.510 10 30 DFEEMO CC#CC[NH2+]Cc1cc(Br)c(Br)o1 ZINC000167687966 398995396 /nfs/dbraw/zinc/99/53/96/398995396.db2.gz JMLAIXCGDLXODA-UHFFFAOYSA-N 1 1 306.985 2.918 10 30 DFEEMO Nc1c(-c2nc3ccccc3s2)c(O)cn1[NH+]=C1CCCC1 ZINC000039963133 183025019 /nfs/dbraw/zinc/02/50/19/183025019.db2.gz ANLJYVIVSNYCAH-UHFFFAOYSA-N 1 1 312.398 2.738 10 30 DFEEMO CC[N@H+](Cc1ccc(Br)s1)C[C@H](C)/C(N)=N/O ZINC000042445100 183271218 /nfs/dbraw/zinc/27/12/18/183271218.db2.gz KEFPIMXBIYSQHZ-QMMMGPOBSA-N 1 1 320.256 2.715 10 30 DFEEMO CC[N@@H+](Cc1ccccc1Br)C[C@@H](C)/C(N)=N/O ZINC000042445078 183271246 /nfs/dbraw/zinc/27/12/46/183271246.db2.gz NMQZMJGGKCZAKH-SNVBAGLBSA-N 1 1 314.227 2.654 10 30 DFEEMO CC[N@H+](Cc1ccccc1Br)C[C@@H](C)/C(N)=N/O ZINC000042445078 183271247 /nfs/dbraw/zinc/27/12/47/183271247.db2.gz NMQZMJGGKCZAKH-SNVBAGLBSA-N 1 1 314.227 2.654 10 30 DFEEMO CC(C)(C)OC(=O)NCC[N@H+]1CC[C@@H](c2ccc(C#N)cc2)C1 ZINC000616622947 399490924 /nfs/dbraw/zinc/49/09/24/399490924.db2.gz ANFSKPLLXWHJRX-MRXNPFEDSA-N 1 1 315.417 2.872 10 30 DFEEMO N#C[C@@H]1C[N@H+](CC23CCC(CC2)C3)C[C@@]12c1ccccc1NC2=O ZINC000333711600 336208681 /nfs/dbraw/zinc/20/86/81/336208681.db2.gz PYARFLYHJRHZIL-WQZMYJITSA-N 1 1 321.424 2.912 10 30 DFEEMO CC(C)[N@@H+](CC/C(N)=N/O)Cc1ccc(Br)s1 ZINC000042529012 183280974 /nfs/dbraw/zinc/28/09/74/183280974.db2.gz URMVYKJZEAOUDN-UHFFFAOYSA-N 1 1 320.256 2.858 10 30 DFEEMO C=CC[N@H+](C[C@@H](C)O)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000248341480 426990345 /nfs/dbraw/zinc/99/03/45/426990345.db2.gz ZGJVNCWXLWTILY-IUODEOHRSA-N 1 1 308.809 2.702 10 30 DFEEMO Cc1[nH+]cc2n1CC[C@H](C(=O)N[C@@H]1CCc3ccccc3C1=O)C2 ZINC000330193400 336122891 /nfs/dbraw/zinc/12/28/91/336122891.db2.gz YMZXZMYJXLCABN-WMLDXEAASA-N 1 1 323.396 2.908 10 30 DFEEMO C=CCO[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2CCOCc1ccccc1 ZINC000253378080 257106646 /nfs/dbraw/zinc/10/66/46/257106646.db2.gz ZFUUYISCKWWXPC-GUDVDZBRSA-N 1 1 317.429 2.638 10 30 DFEEMO C=CCO[C@@H]1CC[C@@H]2[C@H]1OCC[N@H+]2CCOCc1ccccc1 ZINC000253378080 257106647 /nfs/dbraw/zinc/10/66/47/257106647.db2.gz ZFUUYISCKWWXPC-GUDVDZBRSA-N 1 1 317.429 2.638 10 30 DFEEMO N#Cc1cnc2ccc(NCC[NH+]3CCOCC3)cc2c1Cl ZINC000090568239 185304101 /nfs/dbraw/zinc/30/41/01/185304101.db2.gz NXTXUCDBMOMEQS-UHFFFAOYSA-N 1 1 316.792 2.504 10 30 DFEEMO CCC(C)=[NH+]n1cc(O)c(-c2nc3ccccc3s2)c1N ZINC000039963132 183025367 /nfs/dbraw/zinc/02/53/67/183025367.db2.gz KHOKTDDHPUJHRH-GIJQJNRQSA-N 1 1 300.387 2.594 10 30 DFEEMO O=C(NCC1(CO)CCCC1)[C@H]1CC[N@@H+]1Cc1ccccc1 ZINC000329970478 336101228 /nfs/dbraw/zinc/10/12/28/336101228.db2.gz VABJNWPGWUAIBE-MRXNPFEDSA-N 1 1 302.418 2.770 10 30 DFEEMO O=C(NCC1(CO)CCCC1)[C@H]1CC[N@H+]1Cc1ccccc1 ZINC000329970478 336101230 /nfs/dbraw/zinc/10/12/30/336101230.db2.gz VABJNWPGWUAIBE-MRXNPFEDSA-N 1 1 302.418 2.770 10 30 DFEEMO C#CC[N@@H+](CC=C)Cc1c[nH]nc1-c1ccc(OC)cc1OC ZINC000020600899 518259165 /nfs/dbraw/zinc/25/91/65/518259165.db2.gz RISWQQZUAYOGMU-UHFFFAOYSA-N 1 1 311.385 2.715 10 30 DFEEMO C#CC[N@H+](CC=C)Cc1c[nH]nc1-c1ccc(OC)cc1OC ZINC000020600899 518259171 /nfs/dbraw/zinc/25/91/71/518259171.db2.gz RISWQQZUAYOGMU-UHFFFAOYSA-N 1 1 311.385 2.715 10 30 DFEEMO N#Cc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4ccccn4)C3)nc2c1 ZINC000035446859 425844203 /nfs/dbraw/zinc/84/42/03/425844203.db2.gz MLFZNJFBVZFCTJ-AWEZNQCLSA-N 1 1 303.369 2.819 10 30 DFEEMO N#Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccccn4)C3)[nH]c2c1 ZINC000035446859 425844204 /nfs/dbraw/zinc/84/42/04/425844204.db2.gz MLFZNJFBVZFCTJ-AWEZNQCLSA-N 1 1 303.369 2.819 10 30 DFEEMO N#Cc1ccc2nc([C@H]3CC[N@@H+](Cc4ccccn4)C3)[nH]c2c1 ZINC000035446859 425844205 /nfs/dbraw/zinc/84/42/05/425844205.db2.gz MLFZNJFBVZFCTJ-AWEZNQCLSA-N 1 1 303.369 2.819 10 30 DFEEMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc21 ZINC000004215479 560197460 /nfs/dbraw/zinc/19/74/60/560197460.db2.gz VJFMSYZSFUWQPZ-WXPXUSHHSA-N 1 1 310.397 2.870 10 30 in-vitro DFEEMO CC[N@H+](Cc1ccc(Br)s1)C[C@@H](C)/C(N)=N/O ZINC000042445098 183270864 /nfs/dbraw/zinc/27/08/64/183270864.db2.gz KEFPIMXBIYSQHZ-MRVPVSSYSA-N 1 1 320.256 2.715 10 30 DFEEMO CC[N@H+](CC/C(N)=N/O)Cc1cc(Br)ccc1F ZINC000042452348 183271683 /nfs/dbraw/zinc/27/16/83/183271683.db2.gz YZGHSULCEAIXAM-UHFFFAOYSA-N 1 1 318.190 2.547 10 30 DFEEMO CC[N@@H+](CC/C(N)=N/O)Cc1cc(Br)ccc1F ZINC000042452348 183271686 /nfs/dbraw/zinc/27/16/86/183271686.db2.gz YZGHSULCEAIXAM-UHFFFAOYSA-N 1 1 318.190 2.547 10 30 DFEEMO N#C[C@H]1C[N@H+](CC23CCC(CC2)C3)C[C@]12c1ccccc1NC2=O ZINC000333711599 336208661 /nfs/dbraw/zinc/20/86/61/336208661.db2.gz PYARFLYHJRHZIL-VDOJBYNZSA-N 1 1 321.424 2.912 10 30 DFEEMO N#Cc1cccc(-c2c[nH]c3[nH+]ccc(N4CCOCC4)c23)c1 ZINC000584598770 337370582 /nfs/dbraw/zinc/37/05/82/337370582.db2.gz IYNMQFNGSMLVJY-UHFFFAOYSA-N 1 1 304.353 2.938 10 30 DFEEMO CC(C)(C)OC(=O)NCC[N@H+]1CC[C@H](c2ccc(C#N)cc2)C1 ZINC000616611115 399489081 /nfs/dbraw/zinc/48/90/81/399489081.db2.gz ANFSKPLLXWHJRX-INIZCTEOSA-N 1 1 315.417 2.872 10 30 DFEEMO N/C(CC[N@@H+](Cc1ccc(Br)cc1)C1CC1)=N/O ZINC000042531550 183282272 /nfs/dbraw/zinc/28/22/72/183282272.db2.gz SQTFEYAPOUQOMV-UHFFFAOYSA-N 1 1 312.211 2.550 10 30 DFEEMO CC[N@H+](Cc1ccc(Br)cc1)C[C@H](C)/C(N)=N/O ZINC000042445032 183270917 /nfs/dbraw/zinc/27/09/17/183270917.db2.gz RWPGVDAXUJWOPG-JTQLQIEISA-N 1 1 314.227 2.654 10 30 DFEEMO CC[N@H+](Cc1cccc(Br)c1)C[C@H](C)/C(N)=N/O ZINC000042444987 183270882 /nfs/dbraw/zinc/27/08/82/183270882.db2.gz GXZPRAHKBFOXBW-JTQLQIEISA-N 1 1 314.227 2.654 10 30 DFEEMO CC[N@@H+](Cc1ccccc1Br)C[C@H](C)/C(N)=N/O ZINC000042445080 183271237 /nfs/dbraw/zinc/27/12/37/183271237.db2.gz NMQZMJGGKCZAKH-JTQLQIEISA-N 1 1 314.227 2.654 10 30 DFEEMO CC[N@H+](Cc1ccccc1Br)C[C@H](C)/C(N)=N/O ZINC000042445080 183271239 /nfs/dbraw/zinc/27/12/39/183271239.db2.gz NMQZMJGGKCZAKH-JTQLQIEISA-N 1 1 314.227 2.654 10 30 DFEEMO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+]([C@H]2CCN(C3CC3)C2=O)C1 ZINC000330158369 336119124 /nfs/dbraw/zinc/11/91/24/336119124.db2.gz QALMPFSVAMWBJO-LZWOXQAQSA-N 1 1 321.465 2.607 10 30 DFEEMO C#CC[N@H+](C)[C@@H](CC=C)Cc1cc(OC)c(OC)c(OC)c1 ZINC000584594884 337374005 /nfs/dbraw/zinc/37/40/05/337374005.db2.gz AIZCYGKYAAZOSX-HNNXBMFYSA-N 1 1 303.402 2.765 10 30 DFEEMO CC(C)[N@H+](CC/C(N)=N/O)Cc1ccccc1Br ZINC000042529001 183280949 /nfs/dbraw/zinc/28/09/49/183280949.db2.gz PCAVPOMZMGDVNB-UHFFFAOYSA-N 1 1 314.227 2.796 10 30 DFEEMO CC(C)[N@@H+](CC/C(N)=N/O)Cc1ccccc1Br ZINC000042529001 183280951 /nfs/dbraw/zinc/28/09/51/183280951.db2.gz PCAVPOMZMGDVNB-UHFFFAOYSA-N 1 1 314.227 2.796 10 30 DFEEMO CC(C)[N@@H+](CC/C(N)=N/O)Cc1ccc(Br)cc1 ZINC000042529113 183281077 /nfs/dbraw/zinc/28/10/77/183281077.db2.gz MGASAMTWFLJGCF-UHFFFAOYSA-N 1 1 314.227 2.796 10 30 DFEEMO CC(C)[N@@H+](CC/C(N)=N/O)Cc1cccc(Br)c1 ZINC000042529056 183281134 /nfs/dbraw/zinc/28/11/34/183281134.db2.gz JBEBLFNAIPPJKQ-UHFFFAOYSA-N 1 1 314.227 2.796 10 30 DFEEMO CC(C)(C)OC(=O)NCC[N@H+]1CC[C@@H](c2ccccc2C#N)C1 ZINC000616626064 399491662 /nfs/dbraw/zinc/49/16/62/399491662.db2.gz QERNVOIXFDOMTO-OAHLLOKOSA-N 1 1 315.417 2.872 10 30 DFEEMO C[C@H](CC(=O)NCC[N@H+]1CCCC[C@H]1C)N1CCCCC1=O ZINC000329949340 336098639 /nfs/dbraw/zinc/09/86/39/336098639.db2.gz ZWDOZWISONEKQU-HUUCEWRRSA-N 1 1 309.454 2.608 10 30 DFEEMO O=C(N[C@@H]1CC[N@H+](C2CC2)C1)N[C@H]1CCCc2c(O)cccc21 ZINC000330108372 336114128 /nfs/dbraw/zinc/11/41/28/336114128.db2.gz NOTAWXOMVOZJHC-WBMJQRKESA-N 1 1 315.417 2.510 10 30 DFEEMO CCCCCCCCCC[C@H](O)C[N@@H+](C[C@@H](C)O)C[C@H](C)O ZINC000143345585 398901516 /nfs/dbraw/zinc/90/15/16/398901516.db2.gz LFPZGOJEBFIUNK-KSZLIROESA-N 1 1 317.514 2.942 10 30 DFEEMO CC[C@H](C/C(N)=N/O)[N@@H+](C)Cc1cc(Br)cs1 ZINC000042399481 183264675 /nfs/dbraw/zinc/26/46/75/183264675.db2.gz YJLMQEABQYNPMS-SECBINFHSA-N 1 1 320.256 2.858 10 30 DFEEMO N#Cc1cccc(C[N@H+]2CC[C@H]3[C@@H]2CCN3Cc2cccnc2)c1 ZINC000503719542 257208684 /nfs/dbraw/zinc/20/86/84/257208684.db2.gz NFRRUPNZXLMRLU-PMACEKPBSA-N 1 1 318.424 2.802 10 30 DFEEMO N#Cc1cccc(CN2CC[C@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)c1 ZINC000503719542 257208686 /nfs/dbraw/zinc/20/86/86/257208686.db2.gz NFRRUPNZXLMRLU-PMACEKPBSA-N 1 1 318.424 2.802 10 30 DFEEMO N#C[C@@H]1C[N@H+](CC23CCC(CC2)C3)C[C@]12c1ccccc1NC2=O ZINC000333711598 336208686 /nfs/dbraw/zinc/20/86/86/336208686.db2.gz PYARFLYHJRHZIL-IYLMUMIBSA-N 1 1 321.424 2.912 10 30 DFEEMO N/C(CC[N@@H+](Cc1ccc(Br)s1)C1CC1)=N/O ZINC000042531435 183281771 /nfs/dbraw/zinc/28/17/71/183281771.db2.gz MFAWTCUMVVOQHV-UHFFFAOYSA-N 1 1 318.240 2.612 10 30 DFEEMO O=C(NC[C@@H]1CCCC[N@H+]1C1CC1)c1ncoc1[C@@H]1CCCO1 ZINC000329903667 336093789 /nfs/dbraw/zinc/09/37/89/336093789.db2.gz IMZVHDQIVBCUFJ-KBPBESRZSA-N 1 1 319.405 2.848 10 30 DFEEMO C#CC[N@H+](C)[C@H](CC=C)Cc1cc(OC)c(OC)c(OC)c1 ZINC000584594887 337373945 /nfs/dbraw/zinc/37/39/45/337373945.db2.gz AIZCYGKYAAZOSX-OAHLLOKOSA-N 1 1 303.402 2.765 10 30 DFEEMO C=CCO[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2CCOCc1ccccc1 ZINC000253378081 257106545 /nfs/dbraw/zinc/10/65/45/257106545.db2.gz ZFUUYISCKWWXPC-QRVBRYPASA-N 1 1 317.429 2.638 10 30 DFEEMO C=CCO[C@@H]1CC[C@@H]2[C@@H]1OCC[N@H+]2CCOCc1ccccc1 ZINC000253378081 257106546 /nfs/dbraw/zinc/10/65/46/257106546.db2.gz ZFUUYISCKWWXPC-QRVBRYPASA-N 1 1 317.429 2.638 10 30 DFEEMO COc1c(CNC(=O)[C@@H]2CCC[N@H+]2C2CCCC2)c(C)nn1C ZINC000329684877 336044472 /nfs/dbraw/zinc/04/44/72/336044472.db2.gz YGSZBNRDXAQBQA-HNNXBMFYSA-N 1 1 320.437 2.601 10 30 DFEEMO Cc1[nH+]cc2n1CC[C@H](C(=O)N[C@]1(C)CCO[C@@H]1C1CC1)C2 ZINC000330172694 336120555 /nfs/dbraw/zinc/12/05/55/336120555.db2.gz GQWFORIFYSBYJW-YSVLISHTSA-N 1 1 303.406 2.668 10 30 DFEEMO CC(C)(C)OC(=O)N[C@H](C[NH+]1CCC1)c1ccc(C#N)cc1 ZINC000584643743 398396237 /nfs/dbraw/zinc/39/62/37/398396237.db2.gz MFVDBGUPYIUROO-OAHLLOKOSA-N 1 1 301.390 2.830 10 30 DFEEMO C[NH+]1CCN(/N=C/C(Br)=C/c2ccccc2)CC1 ZINC000020927180 182254304 /nfs/dbraw/zinc/25/43/04/182254304.db2.gz SPGPVJVHLDSDDT-ILYHAJGMSA-N 1 1 308.223 2.656 10 30 DFEEMO N#Cc1ccc(N2C[C@@]3(CC2=O)CCCC[N@H+]3CC2CC2)cc1 ZINC000063527417 184284930 /nfs/dbraw/zinc/28/49/30/184284930.db2.gz DUJHZQRUAVNMOA-IBGZPJMESA-N 1 1 309.413 2.930 10 30 DFEEMO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+]([C@@H]2CCN(C3CC3)C2=O)C1 ZINC000330158371 336119148 /nfs/dbraw/zinc/11/91/48/336119148.db2.gz QALMPFSVAMWBJO-SQWLQELKSA-N 1 1 321.465 2.607 10 30 DFEEMO CN(C)/C=[NH+]/c1ncc(Br)cc1Br ZINC000005248044 181221073 /nfs/dbraw/zinc/22/10/73/181221073.db2.gz SGSJVDZCLWPDGX-LFYBBSHMSA-N 1 1 306.989 2.828 10 30 DFEEMO C=CC[N@H+](C[C@H](C)O)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104985257 425967010 /nfs/dbraw/zinc/96/70/10/425967010.db2.gz ZGJVNCWXLWTILY-SWLSCSKDSA-N 1 1 308.809 2.702 10 30 DFEEMO 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