smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)NCC[NH+]1CCOCC1 ZINC000012437927 207375706 /nfs/dbraw/zinc/37/57/06/207375706.db2.gz KGQJKSVZOSKNAN-SFHVURJKSA-N 2 2 374.485 -0.132 10 0 FBAELP O=C(C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)NCC[NH+]1CCOCC1 ZINC000012437927 207375703 /nfs/dbraw/zinc/37/57/03/207375703.db2.gz KGQJKSVZOSKNAN-SFHVURJKSA-N 2 2 374.485 -0.132 10 0 FBAELP CCOC(=O)N1CCN(c2nc[nH+]c(NN3CC[NH+](C)CC3)c2N)CC1 ZINC000040757059 136120636 /nfs/dbraw/zinc/12/06/36/136120636.db2.gz GMRFZVWJSQYOIU-UHFFFAOYSA-N 2 2 364.454 -0.088 10 0 FBAELP COCC(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)N(C)Cc2c[nH+]c3ccccn23)C1 ZINC000065454831 221220268 /nfs/dbraw/zinc/22/02/68/221220268.db2.gz OGBAYKPMHSXOBG-AUUYWEPGSA-N 2 2 371.441 -0.013 10 0 FBAELP CC(C)(C[NH+]1CCOCC1)NC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)C1CC1)C2 ZINC000065506427 208684572 /nfs/dbraw/zinc/68/45/72/208684572.db2.gz JGFDJLPCRFIGIV-DNVCBOLYSA-N 2 2 364.490 -0.329 10 0 FBAELP C[N@H+]1C[C@@H](NC(=O)N2CCOCC2)C[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000067909723 483716367 /nfs/dbraw/zinc/71/63/67/483716367.db2.gz LUEJWXISBCIJAE-GJZGRUSLSA-N 2 2 364.450 -0.496 10 0 FBAELP C[N@@H+]1C[C@@H](NC(=O)N2CCOCC2)C[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000067909723 483716366 /nfs/dbraw/zinc/71/63/66/483716366.db2.gz LUEJWXISBCIJAE-GJZGRUSLSA-N 2 2 364.450 -0.496 10 0 FBAELP O=S(=O)(NC[C@H]1OC[C@@H]([NH2+]Cc2c[nH+]c[nH]2)[C@@H]1O)c1ccccc1 ZINC000077264666 205038909 /nfs/dbraw/zinc/03/89/09/205038909.db2.gz VYCNKZDPSREZBQ-KFWWJZLASA-N 2 2 352.416 -0.394 10 0 FBAELP Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H]([NH2+]Cc3c[nH+]c[nH]3)[C@@H]2O)cc1 ZINC000077264803 205039148 /nfs/dbraw/zinc/03/91/48/205039148.db2.gz WDGYZUFJVHZGEK-OAGGEKHMSA-N 2 2 366.443 -0.085 10 0 FBAELP Cn1c(C[NH+]2CCC(O)CC2)nnc1C1CC[NH+](C(CO)CO)CC1 ZINC000077554835 483747767 /nfs/dbraw/zinc/74/77/67/483747767.db2.gz XHOSCWGPAVASIT-UHFFFAOYSA-N 2 2 353.467 -0.696 10 0 FBAELP COCCN1CCC[C@]2(CC[N@@H+](CC(=O)N3CC[NH+](C)CC3)C2)C1=O ZINC000092004463 209010741 /nfs/dbraw/zinc/01/07/41/209010741.db2.gz AVLKJOMKBICLGY-GOSISDBHSA-N 2 2 352.479 -0.279 10 0 FBAELP COCCN1CCC[C@]2(CC[N@H+](CC(=O)N3CC[NH+](C)CC3)C2)C1=O ZINC000092004463 209010738 /nfs/dbraw/zinc/01/07/38/209010738.db2.gz AVLKJOMKBICLGY-GOSISDBHSA-N 2 2 352.479 -0.279 10 0 FBAELP COCCN1CCC[C@@]2(CC[N@@H+](CC(=O)N3CC[NH+](C)CC3)C2)C1=O ZINC000092004464 661814382 /nfs/dbraw/zinc/81/43/82/661814382.db2.gz AVLKJOMKBICLGY-SFHVURJKSA-N 2 2 352.479 -0.279 10 0 FBAELP COCCN1CCC[C@@]2(CC[N@H+](CC(=O)N3CC[NH+](C)CC3)C2)C1=O ZINC000092004464 661814379 /nfs/dbraw/zinc/81/43/79/661814379.db2.gz AVLKJOMKBICLGY-SFHVURJKSA-N 2 2 352.479 -0.279 10 0 FBAELP Cc1cc(N2CC[NH+](CC(=O)N3CC[NH+](C)CC3)CC2)n2ncnc2n1 ZINC000093172306 485101127 /nfs/dbraw/zinc/10/11/27/485101127.db2.gz QEZYIIZXJLQHIM-UHFFFAOYSA-N 2 2 358.450 -0.671 10 0 FBAELP Cc1nc2c(cnn2C)c(N2CC[NH+](CC(=O)N3CC[NH+](C)CC3)CC2)n1 ZINC000093172421 485100597 /nfs/dbraw/zinc/10/05/97/485100597.db2.gz DTZLCAINSHFUNN-UHFFFAOYSA-N 2 2 372.477 -0.432 10 0 FBAELP [NH3+]C[C@@H]1O[C@H](n2c[nH+]c3c2NC=N[C@@H]3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000098088032 222228125 /nfs/dbraw/zinc/22/81/25/222228125.db2.gz GHSSKLIKSJXMME-IEEZVJAPSA-N 2 2 358.402 -0.488 10 0 FBAELP C[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3C[N@@H+](C)CCO3)cn2)CC1 ZINC000104780496 243137416 /nfs/dbraw/zinc/13/74/16/243137416.db2.gz PNICWWZMKIPCJC-MRXNPFEDSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3C[N@H+](C)CCO3)cn2)CC1 ZINC000104780496 243137411 /nfs/dbraw/zinc/13/74/11/243137411.db2.gz PNICWWZMKIPCJC-MRXNPFEDSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3C[N@@H+](C)CCO3)cn2)CC1 ZINC000104780497 243137457 /nfs/dbraw/zinc/13/74/57/243137457.db2.gz PNICWWZMKIPCJC-INIZCTEOSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3C[N@H+](C)CCO3)cn2)CC1 ZINC000104780497 243137445 /nfs/dbraw/zinc/13/74/45/243137445.db2.gz PNICWWZMKIPCJC-INIZCTEOSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2cc(CNC(=O)NC[C@@H]3C[N@@H+](C)CCO3)ccn2)CC1 ZINC000104783742 243136129 /nfs/dbraw/zinc/13/61/29/243136129.db2.gz ISIFXAMLWDPEPO-MRXNPFEDSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2cc(CNC(=O)NC[C@@H]3C[N@H+](C)CCO3)ccn2)CC1 ZINC000104783742 243136122 /nfs/dbraw/zinc/13/61/22/243136122.db2.gz ISIFXAMLWDPEPO-MRXNPFEDSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2cc(CNC(=O)NC[C@H]3C[N@@H+](C)CCO3)ccn2)CC1 ZINC000104783748 243135358 /nfs/dbraw/zinc/13/53/58/243135358.db2.gz ISIFXAMLWDPEPO-INIZCTEOSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2cc(CNC(=O)NC[C@H]3C[N@H+](C)CCO3)ccn2)CC1 ZINC000104783748 243135354 /nfs/dbraw/zinc/13/53/54/243135354.db2.gz ISIFXAMLWDPEPO-INIZCTEOSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ncccc2CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1 ZINC000104792606 243135721 /nfs/dbraw/zinc/13/57/21/243135721.db2.gz IBNCGZPXOYGHER-MRXNPFEDSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ncccc2CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1 ZINC000104792606 243135713 /nfs/dbraw/zinc/13/57/13/243135713.db2.gz IBNCGZPXOYGHER-MRXNPFEDSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ncccc2CNC(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000104792608 243139254 /nfs/dbraw/zinc/13/92/54/243139254.db2.gz IBNCGZPXOYGHER-INIZCTEOSA-N 2 2 362.478 -0.037 10 0 FBAELP C[NH+]1CCN(c2ncccc2CNC(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000104792608 243139248 /nfs/dbraw/zinc/13/92/48/243139248.db2.gz IBNCGZPXOYGHER-INIZCTEOSA-N 2 2 362.478 -0.037 10 0 FBAELP CC[NH+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@@H]2C[N@@H+](C)CCO2)CC1=O ZINC000105324442 535553975 /nfs/dbraw/zinc/55/39/75/535553975.db2.gz MOVOGUMAWYYCPM-BZUAXINKSA-N 2 2 352.479 -0.234 10 0 FBAELP CC[NH+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@@H]2C[N@H+](C)CCO2)CC1=O ZINC000105324442 535553974 /nfs/dbraw/zinc/55/39/74/535553974.db2.gz MOVOGUMAWYYCPM-BZUAXINKSA-N 2 2 352.479 -0.234 10 0 FBAELP CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@@H]2C[NH+](C)CCO2)CC1=O ZINC000105324442 535553969 /nfs/dbraw/zinc/55/39/69/535553969.db2.gz MOVOGUMAWYYCPM-BZUAXINKSA-N 2 2 352.479 -0.234 10 0 FBAELP CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)NC[C@@H]2C[NH+](C)CCO2)CC1=O ZINC000105324442 535553964 /nfs/dbraw/zinc/55/39/64/535553964.db2.gz MOVOGUMAWYYCPM-BZUAXINKSA-N 2 2 352.479 -0.234 10 0 FBAELP CC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCN(c3ccc4nncn4n3)CC2)CC1 ZINC000106093303 243143357 /nfs/dbraw/zinc/14/33/57/243143357.db2.gz FDNVLDWQQCFBDR-OAHLLOKOSA-N 2 2 372.477 -0.201 10 0 FBAELP CC[NH+]1CCN(C(=O)[C@H](C)[NH+]2CCN(c3ccc4nncn4n3)CC2)CC1 ZINC000106093306 535637664 /nfs/dbraw/zinc/63/76/64/535637664.db2.gz FDNVLDWQQCFBDR-HNNXBMFYSA-N 2 2 372.477 -0.201 10 0 FBAELP C[C@@H](O)C[N@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@H]1C ZINC000106097650 483852985 /nfs/dbraw/zinc/85/29/85/483852985.db2.gz YRQVKTJUHFXKCG-HZPDHXFCSA-N 2 2 356.511 -0.400 10 0 FBAELP C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@H]1C ZINC000106097650 483852981 /nfs/dbraw/zinc/85/29/81/483852981.db2.gz YRQVKTJUHFXKCG-HZPDHXFCSA-N 2 2 356.511 -0.400 10 0 FBAELP C[C@@H](O)C[N@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@@H]1C ZINC000106097651 483852939 /nfs/dbraw/zinc/85/29/39/483852939.db2.gz YRQVKTJUHFXKCG-JKSUJKDBSA-N 2 2 356.511 -0.400 10 0 FBAELP C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@@H]1C ZINC000106097651 483852937 /nfs/dbraw/zinc/85/29/37/483852937.db2.gz YRQVKTJUHFXKCG-JKSUJKDBSA-N 2 2 356.511 -0.400 10 0 FBAELP CC[C@@H]1CN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)CC[N@H+]1C[C@@H](C)O ZINC000106101268 483883869 /nfs/dbraw/zinc/88/38/69/483883869.db2.gz NCXCBVJQZJCPAA-IAGOWNOFSA-N 2 2 370.538 -0.010 10 0 FBAELP CC[C@@H]1CN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)CC[N@@H+]1C[C@@H](C)O ZINC000106101268 483883868 /nfs/dbraw/zinc/88/38/68/483883868.db2.gz NCXCBVJQZJCPAA-IAGOWNOFSA-N 2 2 370.538 -0.010 10 0 FBAELP CC[C@H]1CN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)CC[N@H+]1C[C@@H](C)O ZINC000106101270 483884023 /nfs/dbraw/zinc/88/40/23/483884023.db2.gz NCXCBVJQZJCPAA-SJORKVTESA-N 2 2 370.538 -0.010 10 0 FBAELP CC[C@H]1CN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)CC[N@@H+]1C[C@@H](C)O ZINC000106101270 483884021 /nfs/dbraw/zinc/88/40/21/483884021.db2.gz NCXCBVJQZJCPAA-SJORKVTESA-N 2 2 370.538 -0.010 10 0 FBAELP COCC[N@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@H]1C ZINC000106106812 485174517 /nfs/dbraw/zinc/17/45/17/485174517.db2.gz GPMDYTKSDSBUOB-MRXNPFEDSA-N 2 2 356.511 -0.134 10 0 FBAELP COCC[N@@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@H]1C ZINC000106106812 485174514 /nfs/dbraw/zinc/17/45/14/485174514.db2.gz GPMDYTKSDSBUOB-MRXNPFEDSA-N 2 2 356.511 -0.134 10 0 FBAELP COCC[N@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@@H]1C ZINC000106106814 485173686 /nfs/dbraw/zinc/17/36/86/485173686.db2.gz GPMDYTKSDSBUOB-INIZCTEOSA-N 2 2 356.511 -0.134 10 0 FBAELP COCC[N@@H+]1CCN(CC(=O)NCC(C)(C)[NH+]2CCOCC2)C[C@@H]1C ZINC000106106814 485173683 /nfs/dbraw/zinc/17/36/83/485173683.db2.gz GPMDYTKSDSBUOB-INIZCTEOSA-N 2 2 356.511 -0.134 10 0 FBAELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CC(=O)N3CCOCC3)CC2)C1 ZINC000106122273 243142708 /nfs/dbraw/zinc/14/27/08/243142708.db2.gz OXEZKUUAGPJEIE-QGZVFWFLSA-N 2 2 354.495 -0.428 10 0 FBAELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CC(=O)N3CCOCC3)CC2)C1 ZINC000106122273 243142704 /nfs/dbraw/zinc/14/27/04/243142704.db2.gz OXEZKUUAGPJEIE-QGZVFWFLSA-N 2 2 354.495 -0.428 10 0 FBAELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CC(=O)N3CCOCC3)CC2)C1 ZINC000106122279 535215193 /nfs/dbraw/zinc/21/51/93/535215193.db2.gz OXEZKUUAGPJEIE-KRWDZBQOSA-N 2 2 354.495 -0.428 10 0 FBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CC(=O)N3CCOCC3)CC2)C1 ZINC000106122279 535215188 /nfs/dbraw/zinc/21/51/88/535215188.db2.gz OXEZKUUAGPJEIE-KRWDZBQOSA-N 2 2 354.495 -0.428 10 0 FBAELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCN3C(=O)CCC3=O)CC2)C1 ZINC000106124150 243144095 /nfs/dbraw/zinc/14/40/95/243144095.db2.gz ZZNIXJQDIDNMKP-MRXNPFEDSA-N 2 2 352.479 -0.138 10 0 FBAELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCN3C(=O)CCC3=O)CC2)C1 ZINC000106124150 243144089 /nfs/dbraw/zinc/14/40/89/243144089.db2.gz ZZNIXJQDIDNMKP-MRXNPFEDSA-N 2 2 352.479 -0.138 10 0 FBAELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CCN3C(=O)CCC3=O)CC2)C1 ZINC000106124154 535216279 /nfs/dbraw/zinc/21/62/79/535216279.db2.gz ZZNIXJQDIDNMKP-INIZCTEOSA-N 2 2 352.479 -0.138 10 0 FBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCN3C(=O)CCC3=O)CC2)C1 ZINC000106124154 535216275 /nfs/dbraw/zinc/21/62/75/535216275.db2.gz ZZNIXJQDIDNMKP-INIZCTEOSA-N 2 2 352.479 -0.138 10 0 FBAELP C[C@H](NC(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1)C(=O)N(C)C ZINC000106128872 243143457 /nfs/dbraw/zinc/14/34/57/243143457.db2.gz OLCNSTUNKNQEEZ-HNNXBMFYSA-N 2 2 364.494 -0.128 10 0 FBAELP C[C@H](NC(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1)C(=O)N(C)C ZINC000106128872 243143448 /nfs/dbraw/zinc/14/34/48/243143448.db2.gz OLCNSTUNKNQEEZ-HNNXBMFYSA-N 2 2 364.494 -0.128 10 0 FBAELP C[C@@H](NC(=O)C[N@@H+](C)C1CC[NH+](CCn2cccn2)CC1)C(=O)N(C)C ZINC000106128876 243143163 /nfs/dbraw/zinc/14/31/63/243143163.db2.gz 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/nfs/dbraw/zinc/22/79/90/243227990.db2.gz ZQVCPQOSOZDSPO-HDICACEKSA-N 2 2 370.563 -0.039 10 0 FBAELP O=S(=O)(CCN1CC[NH+]2CCC[C@@H]2C1)CCN1CC[N@H+]2CCC[C@H]2C1 ZINC000178622196 243227985 /nfs/dbraw/zinc/22/79/85/243227985.db2.gz ZQVCPQOSOZDSPO-HDICACEKSA-N 2 2 370.563 -0.039 10 0 FBAELP O=S(=O)(CCN1CC[NH+]2CCC[C@@H]2C1)CCN1CC[N@@H+]2CCC[C@H]2C1 ZINC000178622196 243227978 /nfs/dbraw/zinc/22/79/78/243227978.db2.gz ZQVCPQOSOZDSPO-HDICACEKSA-N 2 2 370.563 -0.039 10 0 FBAELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000178747829 243225184 /nfs/dbraw/zinc/22/51/84/243225184.db2.gz PRAVKBJGUXVGMA-LBPRGKRZSA-N 2 2 360.418 -0.482 10 0 FBAELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000178747836 243225531 /nfs/dbraw/zinc/22/55/31/243225531.db2.gz PRAVKBJGUXVGMA-GFCCVEGCSA-N 2 2 360.418 -0.482 10 0 FBAELP COc1c(C[NH2+][C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(C)nn1C ZINC000178905020 243227074 /nfs/dbraw/zinc/22/70/74/243227074.db2.gz IRUXNAZIUVZEFO-CQSZACIVSA-N 2 2 351.451 -0.240 10 0 FBAELP COc1c(C[NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(C)nn1C ZINC000178905028 243227219 /nfs/dbraw/zinc/22/72/19/243227219.db2.gz IRUXNAZIUVZEFO-AWEZNQCLSA-N 2 2 351.451 -0.240 10 0 FBAELP CC(C)[N@H+]1CCO[C@H](CN2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000180477667 243233067 /nfs/dbraw/zinc/23/30/67/243233067.db2.gz QDQDLAWZMJLCGI-GOSISDBHSA-N 2 2 367.538 -0.513 10 0 FBAELP CC(C)[N@@H+]1CCO[C@H](CN2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000180477667 243233062 /nfs/dbraw/zinc/23/30/62/243233062.db2.gz QDQDLAWZMJLCGI-GOSISDBHSA-N 2 2 367.538 -0.513 10 0 FBAELP CC(C)[N@H+]1CCO[C@@H](CN2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000180477691 535213844 /nfs/dbraw/zinc/21/38/44/535213844.db2.gz QDQDLAWZMJLCGI-SFHVURJKSA-N 2 2 367.538 -0.513 10 0 FBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(CC(=O)N3CC[NH+](C)CC3)CC2)C1 ZINC000180477691 535213838 /nfs/dbraw/zinc/21/38/38/535213838.db2.gz QDQDLAWZMJLCGI-SFHVURJKSA-N 2 2 367.538 -0.513 10 0 FBAELP COCC[NH+]1CCN(CC(O)CN2CC[N@@H+](CCOC)[C@H](C)C2)C[C@H]1C ZINC000181800092 484456507 /nfs/dbraw/zinc/45/65/07/484456507.db2.gz FPAPVVRUIIWFOM-QZTJIDSGSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[NH+](CC(O)CN2CC[N@@H+](CCOC)[C@H](C)C2)C[C@H]1C ZINC000181800092 484456501 /nfs/dbraw/zinc/45/65/01/484456501.db2.gz FPAPVVRUIIWFOM-QZTJIDSGSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[NH+](CC(O)CN2CC[N@H+](CCOC)[C@H](C)C2)C[C@H]1C ZINC000181800092 484456496 /nfs/dbraw/zinc/45/64/96/484456496.db2.gz FPAPVVRUIIWFOM-QZTJIDSGSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[N@@H+](CC(O)CN2CC[NH+](CCOC)[C@H](C)C2)C[C@H]1C ZINC000181800092 484456493 /nfs/dbraw/zinc/45/64/93/484456493.db2.gz FPAPVVRUIIWFOM-QZTJIDSGSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[N@H+](CC(O)CN2CC[NH+](CCOC)[C@H](C)C2)C[C@H]1C ZINC000181800092 484456482 /nfs/dbraw/zinc/45/64/82/484456482.db2.gz FPAPVVRUIIWFOM-QZTJIDSGSA-N 2 2 372.554 -0.348 10 0 FBAELP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000181844051 484265765 /nfs/dbraw/zinc/26/57/65/484265765.db2.gz QHASPURWOQOVOF-SJORKVTESA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000181844051 484265761 /nfs/dbraw/zinc/26/57/61/484265761.db2.gz QHASPURWOQOVOF-SJORKVTESA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@@H](O)C[NH+]1CCN(C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000181844071 484265266 /nfs/dbraw/zinc/26/52/66/484265266.db2.gz QHASPURWOQOVOF-IAGOWNOFSA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@@H](O)C[NH+]1CCN(C(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000181844071 484265257 /nfs/dbraw/zinc/26/52/57/484265257.db2.gz QHASPURWOQOVOF-IAGOWNOFSA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000181844089 484265308 /nfs/dbraw/zinc/26/53/08/484265308.db2.gz QHASPURWOQOVOF-IRXDYDNUSA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@H](O)C[NH+]1CCN(C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000181844089 484265304 /nfs/dbraw/zinc/26/53/04/484265304.db2.gz QHASPURWOQOVOF-IRXDYDNUSA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@@H](O)C[NH+]1CCN(C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000181844111 484265669 /nfs/dbraw/zinc/26/56/69/484265669.db2.gz QHASPURWOQOVOF-DLBZAZTESA-N 2 2 355.527 -0.032 10 0 FBAELP CC[C@@H](O)C[NH+]1CCN(C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000181844111 484265665 /nfs/dbraw/zinc/26/56/65/484265665.db2.gz QHASPURWOQOVOF-DLBZAZTESA-N 2 2 355.527 -0.032 10 0 FBAELP Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000186618257 484291535 /nfs/dbraw/zinc/29/15/35/484291535.db2.gz SSEKTPXBWWCADD-CQSZACIVSA-N 2 2 359.496 -0.330 10 0 FBAELP Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000186618257 484291518 /nfs/dbraw/zinc/29/15/18/484291518.db2.gz SSEKTPXBWWCADD-CQSZACIVSA-N 2 2 359.496 -0.330 10 0 FBAELP Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)NC[C@H]1C[N@@H+](C)CCO1 ZINC000186618273 484292535 /nfs/dbraw/zinc/29/25/35/484292535.db2.gz SSEKTPXBWWCADD-AWEZNQCLSA-N 2 2 359.496 -0.330 10 0 FBAELP Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000186618273 484292528 /nfs/dbraw/zinc/29/25/28/484292528.db2.gz SSEKTPXBWWCADD-AWEZNQCLSA-N 2 2 359.496 -0.330 10 0 FBAELP CN1CC[NH+](CC2CCN(C(=O)NC[C@@H]3C[N@@H+](C)CCO3)CC2)CC1 ZINC000192176244 243258033 /nfs/dbraw/zinc/25/80/33/243258033.db2.gz HCNFWVLPOQZKKU-QGZVFWFLSA-N 2 2 353.511 -0.014 10 0 FBAELP CN1CC[NH+](CC2CCN(C(=O)NC[C@@H]3C[N@H+](C)CCO3)CC2)CC1 ZINC000192176244 243258027 /nfs/dbraw/zinc/25/80/27/243258027.db2.gz HCNFWVLPOQZKKU-QGZVFWFLSA-N 2 2 353.511 -0.014 10 0 FBAELP CN1CC[NH+](CC2CCN(C(=O)NC[C@H]3C[N@@H+](C)CCO3)CC2)CC1 ZINC000192176249 243256715 /nfs/dbraw/zinc/25/67/15/243256715.db2.gz HCNFWVLPOQZKKU-KRWDZBQOSA-N 2 2 353.511 -0.014 10 0 FBAELP CN1CC[NH+](CC2CCN(C(=O)NC[C@H]3C[N@H+](C)CCO3)CC2)CC1 ZINC000192176249 243256711 /nfs/dbraw/zinc/25/67/11/243256711.db2.gz HCNFWVLPOQZKKU-KRWDZBQOSA-N 2 2 353.511 -0.014 10 0 FBAELP C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@@H]2CC23CC[NH2+]CC3)CC1 ZINC000237459912 243264886 /nfs/dbraw/zinc/26/48/86/243264886.db2.gz KMLQFSKAOBCSQC-CVEARBPZSA-N 2 2 364.490 -0.232 10 0 FBAELP C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@H]2CC23CC[NH2+]CC3)CC1 ZINC000237462090 243264091 /nfs/dbraw/zinc/26/40/91/243264091.db2.gz KMLQFSKAOBCSQC-HZPDHXFCSA-N 2 2 364.490 -0.232 10 0 FBAELP C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@@H]2CC23CC[NH2+]CC3)CC1 ZINC000237522994 243264267 /nfs/dbraw/zinc/26/42/67/243264267.db2.gz KMLQFSKAOBCSQC-HOTGVXAUSA-N 2 2 364.490 -0.232 10 0 FBAELP C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(C(=O)[C@H]2CC23CC[NH2+]CC3)CC1 ZINC000237524990 243264057 /nfs/dbraw/zinc/26/40/57/243264057.db2.gz KMLQFSKAOBCSQC-JKSUJKDBSA-N 2 2 364.490 -0.232 10 0 FBAELP CC(C)[NH+]1CCO[C@@H](CN2CCN(C(=O)[C@H]3C[N@@H+](C)CCO3)CC2)C1 ZINC000245469710 535212019 /nfs/dbraw/zinc/21/20/19/535212019.db2.gz VLTOYKAMIHONNJ-DLBZAZTESA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[NH+]1CCO[C@@H](CN2CCN(C(=O)[C@H]3C[N@H+](C)CCO3)CC2)C1 ZINC000245469710 535212017 /nfs/dbraw/zinc/21/20/17/535212017.db2.gz VLTOYKAMIHONNJ-DLBZAZTESA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)[C@H]3C[NH+](C)CCO3)CC2)C1 ZINC000245469710 535212015 /nfs/dbraw/zinc/21/20/15/535212015.db2.gz VLTOYKAMIHONNJ-DLBZAZTESA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CCN(C(=O)[C@H]3C[NH+](C)CCO3)CC2)C1 ZINC000245469710 535212012 /nfs/dbraw/zinc/21/20/12/535212012.db2.gz VLTOYKAMIHONNJ-DLBZAZTESA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[NH+]1CCO[C@H](CN2CCN(C(=O)[C@H]3C[N@@H+](C)CCO3)CC2)C1 ZINC000245469711 243268706 /nfs/dbraw/zinc/26/87/06/243268706.db2.gz VLTOYKAMIHONNJ-IAGOWNOFSA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[NH+]1CCO[C@H](CN2CCN(C(=O)[C@H]3C[N@H+](C)CCO3)CC2)C1 ZINC000245469711 243268697 /nfs/dbraw/zinc/26/86/97/243268697.db2.gz VLTOYKAMIHONNJ-IAGOWNOFSA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)[C@H]3C[NH+](C)CCO3)CC2)C1 ZINC000245469711 243268692 /nfs/dbraw/zinc/26/86/92/243268692.db2.gz VLTOYKAMIHONNJ-IAGOWNOFSA-N 2 2 354.495 -0.430 10 0 FBAELP CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)[C@H]3C[NH+](C)CCO3)CC2)C1 ZINC000245469711 243268685 /nfs/dbraw/zinc/26/86/85/243268685.db2.gz VLTOYKAMIHONNJ-IAGOWNOFSA-N 2 2 354.495 -0.430 10 0 FBAELP COCCN1CC[NH+](C[C@H](O)CN2CC[N@@H+](CCOC)[C@@H](C)C2)C[C@H]1C ZINC000245908465 484882717 /nfs/dbraw/zinc/88/27/17/484882717.db2.gz FPAPVVRUIIWFOM-BWTSREIZSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[NH+](C[C@H](O)CN2CC[N@H+](CCOC)[C@@H](C)C2)C[C@H]1C ZINC000245908465 484882714 /nfs/dbraw/zinc/88/27/14/484882714.db2.gz FPAPVVRUIIWFOM-BWTSREIZSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[N@@H+](C[C@H](O)CN2CC[NH+](CCOC)[C@@H](C)C2)C[C@H]1C ZINC000245908465 484882711 /nfs/dbraw/zinc/88/27/11/484882711.db2.gz FPAPVVRUIIWFOM-BWTSREIZSA-N 2 2 372.554 -0.348 10 0 FBAELP COCCN1CC[N@H+](C[C@H](O)CN2CC[NH+](CCOC)[C@@H](C)C2)C[C@H]1C ZINC000245908465 484882708 /nfs/dbraw/zinc/88/27/08/484882708.db2.gz FPAPVVRUIIWFOM-BWTSREIZSA-N 2 2 372.554 -0.348 10 0 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ZINC000261838864 243287050 /nfs/dbraw/zinc/28/70/50/243287050.db2.gz NPTVYKLJZOSFNF-CYBMUJFWSA-N 2 2 355.464 -0.613 10 0 FBAELP C[C@H]([NH3+])CC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000261838866 243286880 /nfs/dbraw/zinc/28/68/80/243286880.db2.gz NPTVYKLJZOSFNF-ZDUSSCGKSA-N 2 2 355.464 -0.613 10 0 FBAELP [NH3+][C@H](C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1)C1CCOCC1 ZINC000261839993 243286620 /nfs/dbraw/zinc/28/66/20/243286620.db2.gz IPAUCWFLUUPTEB-KRWDZBQOSA-N 2 2 352.479 -0.103 10 0 FBAELP [NH3+][C@H](C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1)C1CCOCC1 ZINC000261839993 243286617 /nfs/dbraw/zinc/28/66/17/243286617.db2.gz IPAUCWFLUUPTEB-KRWDZBQOSA-N 2 2 352.479 -0.103 10 0 FBAELP [NH3+][C@@H](C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1)C1CCOCC1 ZINC000261839996 243285311 /nfs/dbraw/zinc/28/53/11/243285311.db2.gz IPAUCWFLUUPTEB-QGZVFWFLSA-N 2 2 352.479 -0.103 10 0 FBAELP [NH3+][C@@H](C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1)C1CCOCC1 ZINC000261839996 243285307 /nfs/dbraw/zinc/28/53/07/243285307.db2.gz IPAUCWFLUUPTEB-QGZVFWFLSA-N 2 2 352.479 -0.103 10 0 FBAELP C[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)[C@@H](C[NH3+])C1 ZINC000261882845 243289224 /nfs/dbraw/zinc/28/92/24/243289224.db2.gz UIHPPKWOLIHWTB-BZUAXINKSA-N 2 2 352.479 -0.247 10 0 FBAELP C[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)[C@@H](C[NH3+])C1 ZINC000261882849 243289857 /nfs/dbraw/zinc/28/98/57/243289857.db2.gz UIHPPKWOLIHWTB-OWCLPIDISA-N 2 2 352.479 -0.247 10 0 FBAELP C[C@H](C(=O)N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1)[NH+]1CCOCC1 ZINC000261921241 243288602 /nfs/dbraw/zinc/28/86/02/243288602.db2.gz VBAXOLKEZNSEHX-BZUAXINKSA-N 2 2 352.479 -0.186 10 0 FBAELP C[C@H](C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1)[NH+]1CCOCC1 ZINC000261921244 243289007 /nfs/dbraw/zinc/28/90/07/243289007.db2.gz VBAXOLKEZNSEHX-OAGGEKHMSA-N 2 2 352.479 -0.186 10 0 FBAELP C[C@H](C(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1)[NH+]1CCOCC1 ZINC000261921247 243290008 /nfs/dbraw/zinc/29/00/08/243290008.db2.gz VBAXOLKEZNSEHX-OWCLPIDISA-N 2 2 352.479 -0.186 10 0 FBAELP C[C@H](C(=O)N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1)[NH+]1CCOCC1 ZINC000261921249 243289320 /nfs/dbraw/zinc/28/93/20/243289320.db2.gz VBAXOLKEZNSEHX-PMPSAXMXSA-N 2 2 352.479 -0.186 10 0 FBAELP O=C1C[C@H]([NH2+][C@@H]2CCC[C@H]2[C@H]2COCC[NH2+]2)CN1CC[NH+]1CCOCC1 ZINC000261962952 243292759 /nfs/dbraw/zinc/29/27/59/243292759.db2.gz PTZYNXPYWWBGSZ-BSDSXHPESA-N 3 2 366.506 -0.334 10 0 FBAELP O=C1C[C@H]([NH2+][C@@H]2CCC[C@@H]2[C@@H]2COCC[NH2+]2)CN1CC[NH+]1CCOCC1 ZINC000261962954 243292465 /nfs/dbraw/zinc/29/24/65/243292465.db2.gz PTZYNXPYWWBGSZ-FJIDUMEYSA-N 3 2 366.506 -0.334 10 0 FBAELP O=C1C[C@H]([NH2+][C@@H]2CCC[C@H]2[C@@H]2COCC[NH2+]2)CN1CC[NH+]1CCOCC1 ZINC000261962956 243291664 /nfs/dbraw/zinc/29/16/64/243291664.db2.gz PTZYNXPYWWBGSZ-MLHJIOFPSA-N 3 2 366.506 -0.334 10 0 FBAELP O=C1C[C@H]([NH2+][C@@H]2CCC[C@@H]2[C@H]2COCC[NH2+]2)CN1CC[NH+]1CCOCC1 ZINC000261962959 243291572 /nfs/dbraw/zinc/29/15/72/243291572.db2.gz PTZYNXPYWWBGSZ-WNRNVDISSA-N 3 2 366.506 -0.334 10 0 FBAELP C[C@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)CC1 ZINC000262006561 243293711 /nfs/dbraw/zinc/29/37/11/243293711.db2.gz NWBMCRMABPUJEK-GDBMZVCRSA-N 2 2 352.479 -0.105 10 0 FBAELP C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)[C@H]([NH3+])C2CCOCC2)CC1 ZINC000262006567 243294936 /nfs/dbraw/zinc/29/49/36/243294936.db2.gz NWBMCRMABPUJEK-GOEBONIOSA-N 2 2 352.479 -0.105 10 0 FBAELP C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)[C@@H]([NH3+])C2CCOCC2)CC1 ZINC000262006573 243293359 /nfs/dbraw/zinc/29/33/59/243293359.db2.gz NWBMCRMABPUJEK-HOCLYGCPSA-N 2 2 352.479 -0.105 10 0 FBAELP C[C@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)[C@@H]([NH3+])C2CCOCC2)CC1 ZINC000262006580 243293427 /nfs/dbraw/zinc/29/34/27/243293427.db2.gz NWBMCRMABPUJEK-ZBFHGGJFSA-N 2 2 352.479 -0.105 10 0 FBAELP [NH3+]CC1(C(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)CCOCC1 ZINC000262059451 243293620 /nfs/dbraw/zinc/29/36/20/243293620.db2.gz ARWWVTWRRQPHRQ-UHFFFAOYSA-N 2 2 352.479 -0.101 10 0 FBAELP [NH3+]CC1(C(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)CCOCC1 ZINC000262059451 243293614 /nfs/dbraw/zinc/29/36/14/243293614.db2.gz ARWWVTWRRQPHRQ-UHFFFAOYSA-N 2 2 352.479 -0.101 10 0 FBAELP O=S(=O)(c1ccccc1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O)N1CCOCC1 ZINC000262078643 243296873 /nfs/dbraw/zinc/29/68/73/243296873.db2.gz DSRJEOWGDFRDMX-CABCVRRESA-N 2 2 355.460 -0.623 10 0 FBAELP O=S(=O)(c1ccccc1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O)N1CCOCC1 ZINC000262078644 243296851 /nfs/dbraw/zinc/29/68/51/243296851.db2.gz DSRJEOWGDFRDMX-GJZGRUSLSA-N 2 2 355.460 -0.623 10 0 FBAELP O=S(=O)(c1ccccc1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O)N1CCOCC1 ZINC000262078645 243296783 /nfs/dbraw/zinc/29/67/83/243296783.db2.gz DSRJEOWGDFRDMX-HUUCEWRRSA-N 2 2 355.460 -0.623 10 0 FBAELP O=S(=O)(c1ccccc1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O)N1CCOCC1 ZINC000262078646 243297531 /nfs/dbraw/zinc/29/75/31/243297531.db2.gz DSRJEOWGDFRDMX-LSDHHAIUSA-N 2 2 355.460 -0.623 10 0 FBAELP C[C@H]1OCC[NH2+][C@@H]1C(=O)N1CCC(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000262105312 243298276 /nfs/dbraw/zinc/29/82/76/243298276.db2.gz FACZQYJFHFKIPZ-PBHICJAKSA-N 2 2 352.479 -0.234 10 0 FBAELP C[NH+]1CCN(S(=O)(=O)c2ccccc2CNC(=O)C2C[NH2+]C2)CC1 ZINC000262201894 243302605 /nfs/dbraw/zinc/30/26/05/243302605.db2.gz HOAPHAKVMYDUAM-UHFFFAOYSA-N 2 2 352.460 -0.542 10 0 FBAELP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCC(=O)N3CC[NH2+]CC3)CC2)C1 ZINC000262203862 243303586 /nfs/dbraw/zinc/30/35/86/243303586.db2.gz SNDVQAUPCZSYGH-GOSISDBHSA-N 3 2 367.538 -0.465 10 0 FBAELP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCC(=O)N3CC[NH2+]CC3)CC2)C1 ZINC000262203862 243303583 /nfs/dbraw/zinc/30/35/83/243303583.db2.gz SNDVQAUPCZSYGH-GOSISDBHSA-N 3 2 367.538 -0.465 10 0 FBAELP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CCC(=O)N3CC[NH2+]CC3)CC2)C1 ZINC000262203863 535214374 /nfs/dbraw/zinc/21/43/74/535214374.db2.gz SNDVQAUPCZSYGH-SFHVURJKSA-N 3 2 367.538 -0.465 10 0 FBAELP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCC(=O)N3CC[NH2+]CC3)CC2)C1 ZINC000262203863 535214369 /nfs/dbraw/zinc/21/43/69/535214369.db2.gz SNDVQAUPCZSYGH-SFHVURJKSA-N 3 2 367.538 -0.465 10 0 FBAELP C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC[C@H]([NH3+])C3)CC2)CC1 ZINC000262269267 243308863 /nfs/dbraw/zinc/30/88/63/243308863.db2.gz IALAPEWMYODGJN-CABCVRRESA-N 2 2 373.523 -0.860 10 0 FBAELP C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC[C@H]([NH3+])C3)CC2)CC1 ZINC000262269273 243308462 /nfs/dbraw/zinc/30/84/62/243308462.db2.gz IALAPEWMYODGJN-GJZGRUSLSA-N 2 2 373.523 -0.860 10 0 FBAELP C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC[C@@H]([NH3+])C3)CC2)CC1 ZINC000262269284 243309069 /nfs/dbraw/zinc/30/90/69/243309069.db2.gz IALAPEWMYODGJN-LSDHHAIUSA-N 2 2 373.523 -0.860 10 0 FBAELP COC[C@@H]([NH3+])C(=O)Nc1cc(C(=O)N2CC[NH+](C)CC2)ccc1OC ZINC000262302724 243308284 /nfs/dbraw/zinc/30/82/84/243308284.db2.gz BSXLAYLVXDXEKW-CYBMUJFWSA-N 2 2 350.419 -0.005 10 0 FBAELP COC[C@H]([NH3+])C(=O)Nc1cc(C(=O)N2CC[NH+](C)CC2)ccc1OC ZINC000262302727 243307454 /nfs/dbraw/zinc/30/74/54/243307454.db2.gz BSXLAYLVXDXEKW-ZDUSSCGKSA-N 2 2 350.419 -0.005 10 0 FBAELP COC[C@H]([NH3+])C(=O)NCc1ccccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000262311092 243310044 /nfs/dbraw/zinc/31/00/44/243310044.db2.gz PBARNPQXNIXYIV-AWEZNQCLSA-N 2 2 370.475 -0.787 10 0 FBAELP COC[C@@H]([NH3+])C(=O)NCc1ccccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000262311094 536663161 /nfs/dbraw/zinc/66/31/61/536663161.db2.gz PBARNPQXNIXYIV-CQSZACIVSA-N 2 2 370.475 -0.787 10 0 FBAELP C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)C2(C[NH3+])CCOCC2)CC1 ZINC000262327644 243310230 /nfs/dbraw/zinc/31/02/30/243310230.db2.gz RXFNJYQPQAQKPD-HNNXBMFYSA-N 2 2 352.479 -0.103 10 0 FBAELP C[C@H](C(=O)N1CCCC1)[NH+]1CCN(C(=O)C2(C[NH3+])CCOCC2)CC1 ZINC000262327646 243311660 /nfs/dbraw/zinc/31/16/60/243311660.db2.gz RXFNJYQPQAQKPD-OAHLLOKOSA-N 2 2 352.479 -0.103 10 0 FBAELP C[NH2+][C@H](C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1)c1cnn(C)c1 ZINC000262334571 536379435 /nfs/dbraw/zinc/37/94/35/536379435.db2.gz DZAJUKQKNFULAZ-KRWDZBQOSA-N 2 2 362.478 -0.163 10 0 FBAELP C[NH2+][C@H](C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1)c1cnn(C)c1 ZINC000262334571 536379434 /nfs/dbraw/zinc/37/94/34/536379434.db2.gz DZAJUKQKNFULAZ-KRWDZBQOSA-N 2 2 362.478 -0.163 10 0 FBAELP C[NH2+][C@@H](C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1)c1cnn(C)c1 ZINC000262334572 536334490 /nfs/dbraw/zinc/33/44/90/536334490.db2.gz DZAJUKQKNFULAZ-QGZVFWFLSA-N 2 2 362.478 -0.163 10 0 FBAELP C[NH2+][C@@H](C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1)c1cnn(C)c1 ZINC000262334572 536334487 /nfs/dbraw/zinc/33/44/87/536334487.db2.gz DZAJUKQKNFULAZ-QGZVFWFLSA-N 2 2 362.478 -0.163 10 0 FBAELP COC[C@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000262338629 243311236 /nfs/dbraw/zinc/31/12/36/243311236.db2.gz HREICOQPVUZYAP-AWEZNQCLSA-N 2 2 356.448 -0.465 10 0 FBAELP COC[C@@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000262338633 536672405 /nfs/dbraw/zinc/67/24/05/536672405.db2.gz HREICOQPVUZYAP-CQSZACIVSA-N 2 2 356.448 -0.465 10 0 FBAELP C[C@H]1OCC[NH2+][C@@H]1C(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000262350148 243313468 /nfs/dbraw/zinc/31/34/68/243313468.db2.gz UJHSHAPZNZETPC-PBHICJAKSA-N 2 2 361.446 -0.387 10 0 FBAELP COC[C@H]([NH3+])C(=O)Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000262362589 243312630 /nfs/dbraw/zinc/31/26/30/243312630.db2.gz KQLFRGMHMHCLGG-HNNXBMFYSA-N 2 2 350.419 -0.339 10 0 FBAELP COC[C@@H]([NH3+])C(=O)Nc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000262362591 243312781 /nfs/dbraw/zinc/31/27/81/243312781.db2.gz KQLFRGMHMHCLGG-OAHLLOKOSA-N 2 2 350.419 -0.339 10 0 FBAELP COC[C@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CCC[N@@H+](C)CC2)c1 ZINC000262455908 243319272 /nfs/dbraw/zinc/31/92/72/243319272.db2.gz WNKBYYWPVLLZFA-HNNXBMFYSA-N 2 2 370.475 -0.075 10 0 FBAELP COC[C@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CCC[N@H+](C)CC2)c1 ZINC000262455908 243319267 /nfs/dbraw/zinc/31/92/67/243319267.db2.gz WNKBYYWPVLLZFA-HNNXBMFYSA-N 2 2 370.475 -0.075 10 0 FBAELP COC[C@@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CCC[N@@H+](C)CC2)c1 ZINC000262455909 536672349 /nfs/dbraw/zinc/67/23/49/536672349.db2.gz WNKBYYWPVLLZFA-OAHLLOKOSA-N 2 2 370.475 -0.075 10 0 FBAELP COC[C@@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CCC[N@H+](C)CC2)c1 ZINC000262455909 536672346 /nfs/dbraw/zinc/67/23/46/536672346.db2.gz WNKBYYWPVLLZFA-OAHLLOKOSA-N 2 2 370.475 -0.075 10 0 FBAELP CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]([NH3+])COC)c2)CC1 ZINC000262540708 535724988 /nfs/dbraw/zinc/72/49/88/535724988.db2.gz NFAFYTBFKJMZLN-HNNXBMFYSA-N 2 2 370.475 -0.075 10 0 FBAELP CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@H]([NH3+])COC)c2)CC1 ZINC000262540710 535725138 /nfs/dbraw/zinc/72/51/38/535725138.db2.gz NFAFYTBFKJMZLN-OAHLLOKOSA-N 2 2 370.475 -0.075 10 0 FBAELP C[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)c2)CC1 ZINC000262564831 243325631 /nfs/dbraw/zinc/32/56/31/243325631.db2.gz XQAMIBNGSMTRQY-HIFRSBDPSA-N 2 2 368.459 -0.716 10 0 FBAELP C[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)c2)CC1 ZINC000262564846 243325315 /nfs/dbraw/zinc/32/53/15/243325315.db2.gz XQAMIBNGSMTRQY-ZFWWWQNUSA-N 2 2 368.459 -0.716 10 0 FBAELP COCC[NH2+]CC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000262670356 243332130 /nfs/dbraw/zinc/33/21/30/243332130.db2.gz NMGAFFVGBUOFAI-INIZCTEOSA-N 2 2 351.447 -0.194 10 0 FBAELP COCC[NH2+]CC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000262670357 243330545 /nfs/dbraw/zinc/33/05/45/243330545.db2.gz NMGAFFVGBUOFAI-MRXNPFEDSA-N 2 2 351.447 -0.194 10 0 FBAELP Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)CNC(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000263236992 243346393 /nfs/dbraw/zinc/34/63/93/243346393.db2.gz JZTYOMLALIPHMU-KRWDZBQOSA-N 2 2 364.494 -0.219 10 0 FBAELP C[NH+]1CCN(C(=O)Cn2cc(NC(=O)[C@H]3CC(F)(F)C[NH2+]3)cn2)CC1 ZINC000263287562 536405156 /nfs/dbraw/zinc/40/51/56/536405156.db2.gz VEWJANWLFKIVLS-GFCCVEGCSA-N 2 2 356.377 -0.407 10 0 FBAELP C[NH+]1CCN(C(=O)Cn2cc(NC(=O)[C@@H]3CC(F)(F)C[NH2+]3)cn2)CC1 ZINC000263287563 536404617 /nfs/dbraw/zinc/40/46/17/536404617.db2.gz VEWJANWLFKIVLS-LBPRGKRZSA-N 2 2 356.377 -0.407 10 0 FBAELP C[C@@H]1CN(c2cc(N3CCN(C)C(=O)C3)[nH+]cn2)C[C@@H]1[NH+]1CCOCC1 ZINC000274910548 483662601 /nfs/dbraw/zinc/66/26/01/483662601.db2.gz NBAHGYPHUGFXCK-CABCVRRESA-N 2 2 360.462 -0.088 10 0 FBAELP C[C@H]1CN(c2cc(N3CCN(C)C(=O)C3)[nH+]cn2)C[C@@H]1[NH+]1CCOCC1 ZINC000274910549 483662737 /nfs/dbraw/zinc/66/27/37/483662737.db2.gz NBAHGYPHUGFXCK-GJZGRUSLSA-N 2 2 360.462 -0.088 10 0 FBAELP C[C@@H]1CN(c2cc(N3CCN(C)C(=O)C3)[nH+]cn2)C[C@H]1[NH+]1CCOCC1 ZINC000274910550 483662753 /nfs/dbraw/zinc/66/27/53/483662753.db2.gz NBAHGYPHUGFXCK-HUUCEWRRSA-N 2 2 360.462 -0.088 10 0 FBAELP C[C@H]1CN(c2cc(N3CCN(C)C(=O)C3)[nH+]cn2)C[C@H]1[NH+]1CCOCC1 ZINC000274910551 483662501 /nfs/dbraw/zinc/66/25/01/483662501.db2.gz NBAHGYPHUGFXCK-LSDHHAIUSA-N 2 2 360.462 -0.088 10 0 FBAELP [NH3+]C[C@@H]1O[C@H](n2c[nH+]c3c2NC=N[C@@H]3NCc2ccccc2)[C@@H](O)[C@@H]1O ZINC000301054685 210043095 /nfs/dbraw/zinc/04/30/95/210043095.db2.gz GHSSKLIKSJXMME-JJPKOIDZSA-N 2 2 358.402 -0.488 10 0 FBAELP [NH3+]C[C@@H]1O[C@H](n2c[nH+]c3c2NC=N[C@@H]3NCc2ccccc2)[C@H](O)[C@H]1O ZINC000301054686 223105723 /nfs/dbraw/zinc/10/57/23/223105723.db2.gz GHSSKLIKSJXMME-LBYCQVNQSA-N 2 2 358.402 -0.488 10 0 FBAELP C[C@H](C(=O)N1CCC(C(=O)N2CC[NH+](C)CC2)CC1)[NH+]1CCOCC1 ZINC000328781727 244676121 /nfs/dbraw/zinc/67/61/21/244676121.db2.gz FWAFIRNCEHQGIG-OAHLLOKOSA-N 2 2 352.479 -0.280 10 0 FBAELP C[C@H]1CN(C(=O)CN2CCN(C)C(=O)C2)CC[N@H+]1C1CC[NH+](C)CC1 ZINC000333318152 245003947 /nfs/dbraw/zinc/00/39/47/245003947.db2.gz KQGQBWXQHOKNOA-HNNXBMFYSA-N 2 2 351.495 -0.613 10 0 FBAELP C[C@H]1CN(C(=O)CN2CCN(C)C(=O)C2)CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000333318152 245003943 /nfs/dbraw/zinc/00/39/43/245003943.db2.gz KQGQBWXQHOKNOA-HNNXBMFYSA-N 2 2 351.495 -0.613 10 0 FBAELP C[C@@H]1CN(C(=O)CN2CCN(C)C(=O)C2)CC[N@H+]1C1CC[NH+](C)CC1 ZINC000333318157 245004386 /nfs/dbraw/zinc/00/43/86/245004386.db2.gz KQGQBWXQHOKNOA-OAHLLOKOSA-N 2 2 351.495 -0.613 10 0 FBAELP C[C@@H]1CN(C(=O)CN2CCN(C)C(=O)C2)CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000333318157 245004382 /nfs/dbraw/zinc/00/43/82/245004382.db2.gz KQGQBWXQHOKNOA-OAHLLOKOSA-N 2 2 351.495 -0.613 10 0 FBAELP CO[C@@H]1C[N@H+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C[C@H]1c1c[nH]nn1 ZINC000668577063 483835166 /nfs/dbraw/zinc/83/51/66/483835166.db2.gz QYKYGARVDIXQSU-GOEBONIOSA-N 2 2 358.450 -0.039 10 0 FBAELP O=C(NC[C@H](O)C[NH+]1CCOCC1)C1CCC([NH+]2CCOCC2)CC1 ZINC000900149863 662274165 /nfs/dbraw/zinc/27/41/65/662274165.db2.gz CAKRLQVAZQPXTR-JCYILVPMSA-N 2 2 355.479 -0.313 10 0 FBAELP O=C(NC[C@@H](O)C[NH+]1CCOCC1)C1CCC([NH+]2CCOCC2)CC1 ZINC000900149866 662273975 /nfs/dbraw/zinc/27/39/75/662273975.db2.gz CAKRLQVAZQPXTR-OFLPRAFFSA-N 2 2 355.479 -0.313 10 0 FBAELP CO[C@H]1C[C@@H](C(=O)N2CCN(C(=O)N3CC[NH+](C)CC3)CC2)[N@@H+](C)C1 ZINC000900617386 662282507 /nfs/dbraw/zinc/28/25/07/662282507.db2.gz VORVDYNKFWDQSS-GJZGRUSLSA-N 2 2 353.467 -0.783 10 0 FBAELP CO[C@H]1C[C@@H](C(=O)N2CCN(C(=O)N3CC[NH+](C)CC3)CC2)[N@H+](C)C1 ZINC000900617386 662282505 /nfs/dbraw/zinc/28/25/05/662282505.db2.gz VORVDYNKFWDQSS-GJZGRUSLSA-N 2 2 353.467 -0.783 10 0 FBAELP