smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(F)ccc1N1CCC([NH2+][C@@H]2C[C@@H]3OCC[C@H]23)CC1 ZINC000217184155 542876306 /nfs/dbraw/zinc/87/63/06/542876306.db2.gz ZPGFMPIGGPCRKP-NUJGCVRESA-N 1 0 304.409 2.870 50 70 DFIARO COc1ccnc(C(=O)N2CCCC[C@@H]2CC[NH+]2CCCC2)c1 ZINC000218563489 333394014 /nfs/dbraw/zinc/39/40/14/333394014.db2.gz CDWZXRKZUVBOTI-OAHLLOKOSA-N 1 0 317.433 2.571 50 70 DFIARO COc1ccc([C@@H]2C[C@H](C)N(C(=O)[C@@H]([NH3+])C(C)(C)C)C2)cc1 ZINC000159980883 197378086 /nfs/dbraw/zinc/37/80/86/197378086.db2.gz ZUKMKDPDVVHYRZ-JGGQBBKZSA-N 1 0 304.434 2.773 50 70 DFIARO C[C@@H]1CO[C@@H](c2ccccc2Cl)CN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000159837701 425969212 /nfs/dbraw/zinc/96/92/12/425969212.db2.gz ZTYSHPYFWHOZKA-XJKCOSOUSA-N 1 0 322.836 2.628 50 70 DFIARO CC(C)c1cc(C(=O)NCCC[NH+](C)C)n(-c2ccccc2)n1 ZINC000218421313 426567130 /nfs/dbraw/zinc/56/71/30/426567130.db2.gz ARARNKSDOARTOG-UHFFFAOYSA-N 1 0 314.433 2.677 50 70 DFIARO OCC1(C[NH+]2CCCC2)CCN(Cc2cc(F)cc(F)c2)CC1 ZINC000218484722 426568581 /nfs/dbraw/zinc/56/85/81/426568581.db2.gz TUFBJGPLGFJSQJ-UHFFFAOYSA-N 1 0 324.415 2.635 50 70 DFIARO [NH3+][C@@H]1CC[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1 ZINC000217637668 201519778 /nfs/dbraw/zinc/51/97/78/201519778.db2.gz BJWBRBULRATNAN-RKDXNWHRSA-N 1 0 306.715 2.968 50 70 DFIARO c1ccc(CO[C@@H]2COCC[C@H]2[NH2+]C2Cc3ccccc3C2)nc1 ZINC000218697180 542878659 /nfs/dbraw/zinc/87/86/59/542878659.db2.gz ARFMGAUNBYIGBN-WOJBJXKFSA-N 1 0 324.424 2.513 50 70 DFIARO CC(C)c1cc(C(=O)N2CC[N@H+](C)CC23CCCCC3)no1 ZINC000159736055 186138668 /nfs/dbraw/zinc/13/86/68/186138668.db2.gz UPJSAROXAXOGHK-UHFFFAOYSA-N 1 0 305.422 2.889 50 70 DFIARO CCC(CC)(C[NH3+])C(=O)N1CCC(Oc2ccc(F)cc2)CC1 ZINC000161200351 197474632 /nfs/dbraw/zinc/47/46/32/197474632.db2.gz VMIGBNLZMKOMOB-UHFFFAOYSA-N 1 0 322.424 2.961 50 70 DFIARO CN(Cc1cccs1)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C1CC1 ZINC000218298904 426567879 /nfs/dbraw/zinc/56/78/79/426567879.db2.gz ORCIICCTRJAEAG-TXEJJXNPSA-N 1 0 317.462 2.511 50 70 DFIARO CN(CCCNc1cc([C@H]2C[C@@H]([NH3+])C2)ncn1)c1ccccc1 ZINC000218220265 426565522 /nfs/dbraw/zinc/56/55/22/426565522.db2.gz FLVQPHHRRDIKKN-SHTZXODSSA-N 1 0 311.433 2.620 50 70 DFIARO CC(C)[NH2+]CCC(=O)N1[C@H](C)CO[C@H](c2ccccc2)[C@@H]1C ZINC000159548593 398964982 /nfs/dbraw/zinc/96/49/82/398964982.db2.gz JNCKAWIHCNGFQS-VKJFTORMSA-N 1 0 304.434 2.752 50 70 DFIARO COc1ccc([C@@H]2C[C@@H](C)N(C(=O)[C@@H]([NH3+])C(C)(C)C)C2)cc1 ZINC000159980754 197377480 /nfs/dbraw/zinc/37/74/80/197377480.db2.gz ZUKMKDPDVVHYRZ-XNRPHZJLSA-N 1 0 304.434 2.773 50 70 DFIARO C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(Cc1cnc(-c3ccccc3)nc1)C2 ZINC000217193092 542876179 /nfs/dbraw/zinc/87/61/79/542876179.db2.gz YAFYAFZKXIQCKX-BWTSREIZSA-N 1 0 322.456 2.916 50 70 DFIARO CC(C)[C@H]1OCC[C@@H]1C[NH2+][C@@H](C)CC(=O)N1CCCCCC1 ZINC000160868536 425999382 /nfs/dbraw/zinc/99/93/82/425999382.db2.gz ORXHOZMOUDQSHY-LZLYRXPVSA-N 1 0 310.482 2.818 50 70 DFIARO CSc1ncccc1C(=O)NCCC12CCC[NH+]1CCC2 ZINC000218432064 278180847 /nfs/dbraw/zinc/18/08/47/278180847.db2.gz KKMJPGXWIYTYDY-UHFFFAOYSA-N 1 0 305.447 2.552 50 70 DFIARO COc1ccc(C(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)c(F)c1F ZINC000218081544 426564775 /nfs/dbraw/zinc/56/47/75/426564775.db2.gz ZCNXOPOYGBODTM-GFCCVEGCSA-N 1 0 324.371 2.674 50 70 DFIARO CC(=O)NC1CCC([NH2+]CCOc2cccc(Cl)c2)CC1 ZINC000161332223 197485355 /nfs/dbraw/zinc/48/53/55/197485355.db2.gz FBBLBCKQGSDHMT-UHFFFAOYSA-N 1 0 310.825 2.756 50 70 DFIARO CC(C)[C@H]1OCC[C@@H]1C[NH2+]C1CCN(Cc2ccncc2)CC1 ZINC000160795514 425996754 /nfs/dbraw/zinc/99/67/54/425996754.db2.gz ZMTCZVDVLYYEKU-IEBWSBKVSA-N 1 0 317.477 2.697 50 70 DFIARO C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)CCCOCc1ccccc1 ZINC000218211234 426565627 /nfs/dbraw/zinc/56/56/27/426565627.db2.gz LMIMJJXQUMANPV-MSOLQXFVSA-N 1 0 316.445 2.679 50 70 DFIARO Cc1cc(CN2CC(O)C2)c(C)c(C[N@H+]2CCCC[C@H]2C)c1 ZINC000216911983 426561500 /nfs/dbraw/zinc/56/15/00/426561500.db2.gz KILVGPPRXKSCSS-OAHLLOKOSA-N 1 0 302.462 2.854 50 70 DFIARO Cc1nccn1[C@@H](C)C(=O)NCCCC[NH+]1CCCCCC1 ZINC000218559408 333394092 /nfs/dbraw/zinc/39/40/92/333394092.db2.gz YGTHPUKWIRXWIP-HNNXBMFYSA-N 1 0 306.454 2.525 50 70 DFIARO COc1ccnc(C(=O)N2CCCC[C@H]2CC[NH+]2CCCC2)c1 ZINC000218563571 333394127 /nfs/dbraw/zinc/39/41/27/333394127.db2.gz CDWZXRKZUVBOTI-HNNXBMFYSA-N 1 0 317.433 2.571 50 70 DFIARO CN(Cc1ccsc1)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C1CC1 ZINC000218673831 563716673 /nfs/dbraw/zinc/71/66/73/563716673.db2.gz VARTWRKOOLIACN-BETUJISGSA-N 1 0 317.462 2.511 50 70 DFIARO O=C(Cc1cc(F)cc(F)c1)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000217655760 201520868 /nfs/dbraw/zinc/52/08/68/201520868.db2.gz LINCEHCWNRFISH-WMLDXEAASA-N 1 0 322.399 2.888 50 70 DFIARO Cc1[nH]c2c(cccc2C[N@@H+]2CCCn3nc(CO)cc3C2)c1C ZINC000217656090 542877080 /nfs/dbraw/zinc/87/70/80/542877080.db2.gz HHJPLNHMHQRMKK-UHFFFAOYSA-N 1 0 324.428 2.879 50 70 DFIARO COc1ccc(C(=O)N2CC[C@H]([NH+]3CCCCC3)C2)c(F)c1F ZINC000218081629 426566315 /nfs/dbraw/zinc/56/63/15/426566315.db2.gz ZCNXOPOYGBODTM-LBPRGKRZSA-N 1 0 324.371 2.674 50 70 DFIARO C[NH2+]CC(=O)N[C@H](c1ccccc1Cl)c1ccccc1OC ZINC000160810312 197441328 /nfs/dbraw/zinc/44/13/28/197441328.db2.gz JZQCOBFUULRVEN-QGZVFWFLSA-N 1 0 318.804 2.774 50 70 DFIARO COc1ccc([C@H]2C[C@@H](C)N(C(=O)[C@@H]([NH3+])C(C)(C)C)C2)cc1 ZINC000159980506 197378091 /nfs/dbraw/zinc/37/80/91/197378091.db2.gz ZUKMKDPDVVHYRZ-IVMMDQJWSA-N 1 0 304.434 2.773 50 70 DFIARO O=[N+]([O-])c1ccccc1C[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000160903813 426000047 /nfs/dbraw/zinc/00/00/47/426000047.db2.gz HTDZSJPFZBFULJ-CQSZACIVSA-N 1 0 312.373 2.924 50 70 DFIARO Cc1nn(C)c(C)c1C[N@@H+]1CC[C@@H](CNc2cccc(C)n2)C1 ZINC000160915188 426001777 /nfs/dbraw/zinc/00/17/77/426001777.db2.gz KUUHPCBXHZRCTK-INIZCTEOSA-N 1 0 313.449 2.674 50 70 DFIARO c1ccc(C[C@@H]([NH2+]CCc2ccc3c(c2)OCO3)C2CC2)nc1 ZINC000161155704 426011659 /nfs/dbraw/zinc/01/16/59/426011659.db2.gz HKTCMXNUKJTJBI-QGZVFWFLSA-N 1 0 310.397 2.964 50 70 DFIARO Nc1nc(NCCc2ccccc2Cl)cc(C2CC([NH3+])C2)n1 ZINC000218204450 426564792 /nfs/dbraw/zinc/56/47/92/426564792.db2.gz SPQZHJJGAKAKIL-UHFFFAOYSA-N 1 0 317.824 2.572 50 70 DFIARO c1ccc(C[C@H]([NH2+]CCc2ccc3c(c2)OCO3)C2CC2)nc1 ZINC000161155596 426011200 /nfs/dbraw/zinc/01/12/00/426011200.db2.gz HKTCMXNUKJTJBI-KRWDZBQOSA-N 1 0 310.397 2.964 50 70 DFIARO Cn1nccc1C1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000160521311 425985726 /nfs/dbraw/zinc/98/57/26/425985726.db2.gz QHVPTIOSNKDLKH-UHFFFAOYSA-N 1 0 300.362 2.708 50 70 DFIARO CC(C)[C@H]1OCC[C@@H]1C[NH2+]C1CCN(CC(F)(F)F)CC1 ZINC000160793041 425996056 /nfs/dbraw/zinc/99/60/56/425996056.db2.gz CSPWTQSCVXCDCL-TZMCWYRMSA-N 1 0 308.388 2.664 50 70 DFIARO CCc1ccc(CN(C)C(=O)C[NH+]2CCCCCCC2)nc1 ZINC000218280298 426568715 /nfs/dbraw/zinc/56/87/15/426568715.db2.gz ZCCQIUZQFHSZRS-UHFFFAOYSA-N 1 0 303.450 2.869 50 70 DFIARO Cc1cc(CN2CC(O)C2)c(C)c(C[N@H+]2CCCC[C@@H]2C)c1 ZINC000216911959 426562354 /nfs/dbraw/zinc/56/23/54/426562354.db2.gz KILVGPPRXKSCSS-HNNXBMFYSA-N 1 0 302.462 2.854 50 70 DFIARO C[C@H](C(=O)NCc1ccc2ccccc2n1)[NH+]1CCC(C)CC1 ZINC000217475076 426563563 /nfs/dbraw/zinc/56/35/63/426563563.db2.gz JSZRIROCUBDJBC-OAHLLOKOSA-N 1 0 311.429 2.971 50 70 DFIARO Cn1cccc1C(=O)NC[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000217339455 274896333 /nfs/dbraw/zinc/89/63/33/274896333.db2.gz OAGJJWMBRSMTOB-GOSISDBHSA-N 1 0 311.429 2.982 50 70 DFIARO Cc1cc(C)cc(C[NH+]2CCC(c3ccnn3CCO)CC2)c1 ZINC000160657953 398971835 /nfs/dbraw/zinc/97/18/35/398971835.db2.gz OVRINLHGDYNKJS-UHFFFAOYSA-N 1 0 313.445 2.872 50 70 DFIARO COc1cccc(F)c1C(=O)NCCC12CCC[NH+]1CCC2 ZINC000218480463 201538948 /nfs/dbraw/zinc/53/89/48/201538948.db2.gz SNFFZBNYGRFHCI-UHFFFAOYSA-N 1 0 306.381 2.583 50 70 DFIARO Cc1ccccc1CSCC(=O)NC[C@H]1CCCC[N@H+]1C ZINC000217207752 542876488 /nfs/dbraw/zinc/87/64/88/542876488.db2.gz YGCANFNSELXXIZ-MRXNPFEDSA-N 1 0 306.475 2.829 50 70 DFIARO O=C(NC[C@@H]1CCC[NH2+]1)c1cc(C(F)(F)F)ccc1Cl ZINC000218657159 274981803 /nfs/dbraw/zinc/98/18/03/274981803.db2.gz RQLBUAXDFSTWLW-VIFPVBQESA-N 1 0 306.715 2.841 50 70 DFIARO Cc1sc2ccccc2c1C[N@H+]1CCN(C)[C@@H](CCO)C1 ZINC000217592082 542877356 /nfs/dbraw/zinc/87/73/56/542877356.db2.gz CFWOXLYCBKFZKD-AWEZNQCLSA-N 1 0 304.459 2.708 50 70 DFIARO CC(C)(C)c1cc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)[nH]n1 ZINC000217747788 542878145 /nfs/dbraw/zinc/87/81/45/542878145.db2.gz GNDWNUOYNUIWFE-DZGCQCFKSA-N 1 0 318.465 2.702 50 70 DFIARO COc1ccc(-c2nc3c([nH]2)C[N@H+](CCCSC)CC3)cn1 ZINC000218674030 542878898 /nfs/dbraw/zinc/87/88/98/542878898.db2.gz RHDFHGWEVUILSZ-UHFFFAOYSA-N 1 0 318.446 2.592 50 70 DFIARO O=C([C@H](O)c1ccccc1)N1CCC[N@@H+](C2CCCCC2)CC1 ZINC000217512760 426563870 /nfs/dbraw/zinc/56/38/70/426563870.db2.gz OLZQTEASCBBQGN-GOSISDBHSA-N 1 0 316.445 2.587 50 70 DFIARO Fc1ccc(OCC[NH2+]C2CCN(CC(F)F)CC2)c(F)c1 ZINC000160079920 323215291 /nfs/dbraw/zinc/21/52/91/323215291.db2.gz SEZHHWNZKSBYIQ-UHFFFAOYSA-N 1 0 320.330 2.663 50 70 DFIARO CC(=O)c1cc(CN2CCN(C)[C@@H](c3ccccc3)C2)n(C)c1 ZINC000217154654 563713169 /nfs/dbraw/zinc/71/31/69/563713169.db2.gz FCUNHDHESOZWQW-LJQANCHMSA-N 1 0 311.429 2.716 50 70 DFIARO Cc1ccccc1CSCC(=O)NC[C@@H]1CCCC[N@H+]1C ZINC000217207745 542876453 /nfs/dbraw/zinc/87/64/53/542876453.db2.gz YGCANFNSELXXIZ-INIZCTEOSA-N 1 0 306.475 2.829 50 70 DFIARO CC1(NC(=O)NC2CC[NH+](Cc3ccsc3)CC2)CCC1 ZINC000161296815 426017138 /nfs/dbraw/zinc/01/71/38/426017138.db2.gz MYLGMRKPZFPIRK-UHFFFAOYSA-N 1 0 307.463 2.954 50 70 DFIARO CCc1ccc(C(=O)N2CCC(C[NH+]3CCCCC3)CC2)[nH]1 ZINC000218477509 426567780 /nfs/dbraw/zinc/56/77/80/426567780.db2.gz WHXNMMQFKBFBCO-UHFFFAOYSA-N 1 0 303.450 2.915 50 70 DFIARO Cc1ccc2[nH]c([C@@H](C)NC(=O)CCC[NH+]3CCCC3)nc2c1 ZINC000217149149 563712997 /nfs/dbraw/zinc/71/29/97/563712997.db2.gz MAHZXXRISIHPKX-CQSZACIVSA-N 1 0 314.433 2.925 50 70 DFIARO CC(C)c1cc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)[nH]n1 ZINC000217835884 542878137 /nfs/dbraw/zinc/87/81/37/542878137.db2.gz DXDDIIJUSNVDGC-XJKSGUPXSA-N 1 0 304.438 2.527 50 70 DFIARO CN(C)c1ccc(CCC(=O)N2CCC[C@H]([NH+](C)C)CC2)cc1 ZINC000217969630 426566464 /nfs/dbraw/zinc/56/64/64/426566464.db2.gz OGUAMSPUMFCZIB-KRWDZBQOSA-N 1 0 317.477 2.628 50 70 DFIARO CC[N@@H+](Cc1ccc(Sc2nncn2C)o1)C[C@H]1CCCO1 ZINC000218633554 426567743 /nfs/dbraw/zinc/56/77/43/426567743.db2.gz LHLMVUUNGHLIMB-GFCCVEGCSA-N 1 0 322.434 2.560 50 70 DFIARO C[C@@H](C(=O)NCc1ccc2ccccc2n1)[NH+]1CCC(C)CC1 ZINC000217474987 426563723 /nfs/dbraw/zinc/56/37/23/426563723.db2.gz JSZRIROCUBDJBC-HNNXBMFYSA-N 1 0 311.429 2.971 50 70 DFIARO Cc1ccc2[nH]c([C@H](C)NC(=O)CCC[NH+]3CCCC3)nc2c1 ZINC000217149161 563713347 /nfs/dbraw/zinc/71/33/47/563713347.db2.gz MAHZXXRISIHPKX-AWEZNQCLSA-N 1 0 314.433 2.925 50 70 DFIARO Cc1ccc(OCCNc2cc([C@H]3C[C@@H]([NH3+])C3)ncn2)cc1C ZINC000218674726 542879133 /nfs/dbraw/zinc/87/91/33/542879133.db2.gz DXCNKTJXSUKTOL-SHTZXODSSA-N 1 0 312.417 2.789 50 70 DFIARO Cc1cccc(C)c1OCC[NH2+]C1CCC2(CC1)OCCO2 ZINC000161332086 426019770 /nfs/dbraw/zinc/01/97/70/426019770.db2.gz OWPQOORJJYVIPW-UHFFFAOYSA-N 1 0 305.418 2.958 50 70 DFIARO CC(=O)NC1CCC([NH2+]CC2(O)CCC(C(C)(C)C)CC2)CC1 ZINC000161504040 323215723 /nfs/dbraw/zinc/21/57/23/323215723.db2.gz URSMTWNGGDEWQD-UHFFFAOYSA-N 1 0 324.509 2.991 50 70 DFIARO O=[N+]([O-])c1ccccc1C[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000160903967 426000491 /nfs/dbraw/zinc/00/04/91/426000491.db2.gz HTDZSJPFZBFULJ-AWEZNQCLSA-N 1 0 312.373 2.924 50 70 DFIARO CN1CC[C@H](C[NH2+]C2CCC3(CC2)OCCO3)c2ccccc21 ZINC000161337625 398975847 /nfs/dbraw/zinc/97/58/47/398975847.db2.gz UFBOKVVHVFYZKI-OAHLLOKOSA-N 1 0 316.445 2.885 50 70 DFIARO CC(C)[C@H]1OCC[C@@H]1C[NH2+]C1CCN(c2ccccn2)CC1 ZINC000160849354 425999468 /nfs/dbraw/zinc/99/94/68/425999468.db2.gz NMNNHTGSGDIJQE-CRAIPNDOSA-N 1 0 303.450 2.701 50 70 DFIARO CC(C)[C@H]1OCC[C@@H]1C[NH2+]C1CCN(Cc2cccnc2)CC1 ZINC000160907126 426001473 /nfs/dbraw/zinc/00/14/73/426001473.db2.gz CIZOUONNYNFIFB-IEBWSBKVSA-N 1 0 317.477 2.697 50 70 DFIARO O=C(c1ccc(Oc2ccc(F)cc2F)cc1)N1CC[NH2+]CC1 ZINC000159361182 425959061 /nfs/dbraw/zinc/95/90/61/425959061.db2.gz WRJDAMCCQWBHBQ-UHFFFAOYSA-N 1 0 318.323 2.803 50 70 DFIARO CSc1ccc(CC(=O)N2CCC[N@@H+]3CCC[C@H]3C2)cc1 ZINC000218237071 426567659 /nfs/dbraw/zinc/56/76/59/426567659.db2.gz JBHYCTDXSOUXLY-HNNXBMFYSA-N 1 0 304.459 2.648 50 70 DFIARO Cc1c(C(=O)NCC[NH2+]C2CCCCCC2)cnn1C(C)(C)C ZINC000159622319 186131396 /nfs/dbraw/zinc/13/13/96/186131396.db2.gz VANKGAXCYKXTBZ-UHFFFAOYSA-N 1 0 320.481 2.989 50 70 DFIARO CC[N@H+](Cc1ccc(C#N)cc1Br)C(C)(C)CO ZINC000159773187 398966463 /nfs/dbraw/zinc/96/64/63/398966463.db2.gz FAJCDRJOJHDEBP-UHFFFAOYSA-N 1 0 311.223 2.914 50 70 DFIARO COc1ccc(C(=O)N2CCC[C@H]2C[NH3+])cc1-c1ccccc1 ZINC000160144796 398969346 /nfs/dbraw/zinc/96/93/46/398969346.db2.gz ZUTNHDMIEAHGNT-INIZCTEOSA-N 1 0 310.397 2.926 50 70 DFIARO [NH3+][C@H]1C[C@@H](c2nnc(COc3ccc(F)cc3F)n2C2CC2)C1 ZINC000218261891 201536365 /nfs/dbraw/zinc/53/63/65/201536365.db2.gz NLEYHDXGWDQNNP-HOMQSWHASA-N 1 0 320.343 2.675 50 70 DFIARO CC[N@H+](C)C1(CNc2cc([C@H]3C[C@@H](O)C3)ncn2)CCCCC1 ZINC000218095821 426565947 /nfs/dbraw/zinc/56/59/47/426565947.db2.gz STYLOAVRTIIHFY-SHTZXODSSA-N 1 0 318.465 2.781 50 70 DFIARO O=c1cc([C@H]2C[C@@H]([NH2+]C3CCCCC3)C2)nc(N2CCCC2)[nH]1 ZINC000218364661 426567307 /nfs/dbraw/zinc/56/73/07/426567307.db2.gz CUBUEGSCRWGIBC-CTYIDZIISA-N 1 0 316.449 2.538 50 70 DFIARO O=c1cc(C[NH+]2CCCCCC2)oc(CN2CCCCC2)c1O ZINC000218242270 426567560 /nfs/dbraw/zinc/56/75/60/426567560.db2.gz BDSWQXONXFVOFL-UHFFFAOYSA-N 1 0 320.433 2.707 50 70 DFIARO C[C@@H]1CO[C@H](c2ccccc2Cl)CN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000159837416 277947463 /nfs/dbraw/zinc/94/74/63/277947463.db2.gz ZTYSHPYFWHOZKA-IOASZLSFSA-N 1 0 322.836 2.628 50 70 DFIARO Cc1nccn1[C@H](C)C(=O)NCCCC[NH+]1CCCCCC1 ZINC000218559479 333394086 /nfs/dbraw/zinc/39/40/86/333394086.db2.gz YGTHPUKWIRXWIP-OAHLLOKOSA-N 1 0 306.454 2.525 50 70 DFIARO [NH3+]Cc1ccc(C(=O)N2CC[C@H](Cc3ccc(F)cc3)C2)cc1 ZINC000160388307 197405439 /nfs/dbraw/zinc/40/54/39/197405439.db2.gz CPJISJUFNGXLIS-MRXNPFEDSA-N 1 0 312.388 2.989 50 70 DFIARO CC(C)Cc1cc(C(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)[nH]n1 ZINC000217689822 542878063 /nfs/dbraw/zinc/87/80/63/542878063.db2.gz KQHDSZGLKRRGSO-WMLDXEAASA-N 1 0 318.465 2.603 50 70 DFIARO Cc1nn(C)c(C)c1C[N@@H+]1CC[C@H](CNc2cccc(C)n2)C1 ZINC000160915282 426001370 /nfs/dbraw/zinc/00/13/70/426001370.db2.gz KUUHPCBXHZRCTK-MRXNPFEDSA-N 1 0 313.449 2.674 50 70 DFIARO CCOc1cccc(C(=O)NCCC23CCC[NH+]2CCC3)c1 ZINC000218226620 426567724 /nfs/dbraw/zinc/56/77/24/426567724.db2.gz JKUZFNRUNFYEMV-UHFFFAOYSA-N 1 0 302.418 2.834 50 70 DFIARO CN(C)C(=[NH2+])NCc1ccc(Br)cc1C(F)(F)F ZINC000160769224 337383480 /nfs/dbraw/zinc/38/34/80/337383480.db2.gz KBZVOMNIAYNYEM-UHFFFAOYSA-N 1 0 324.144 2.844 50 70 DFIARO [NH3+]Cc1ccc(C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)cc1 ZINC000160388174 197405080 /nfs/dbraw/zinc/40/50/80/197405080.db2.gz CPJISJUFNGXLIS-INIZCTEOSA-N 1 0 312.388 2.989 50 70 DFIARO CCO[C@H]1C[N@H+](Cc2cnc(-c3ccccc3C)s2)C[C@@H]1O ZINC000218113452 426564751 /nfs/dbraw/zinc/56/47/51/426564751.db2.gz IDMPDNITZCBGML-HOTGVXAUSA-N 1 0 318.442 2.700 50 70 DFIARO COc1ccc([C@H]2C[C@H](C)N(C(=O)[C@@H]([NH3+])C(C)(C)C)C2)cc1 ZINC000159980629 197377560 /nfs/dbraw/zinc/37/75/60/197377560.db2.gz ZUKMKDPDVVHYRZ-DUVNUKRYSA-N 1 0 304.434 2.773 50 70 DFIARO Cc1ccc(C)c(CC(=O)N2CCC([NH2+]CC3CC3)CC2)c1 ZINC000159851034 197368835 /nfs/dbraw/zinc/36/88/35/197368835.db2.gz KYCDQAUIYYRGQO-UHFFFAOYSA-N 1 0 300.446 2.837 50 70 DFIARO CC[NH2+]CC1CCN(C(=O)c2cc(Cl)c(Cl)n2C)CC1 ZINC000161083204 426007943 /nfs/dbraw/zinc/00/79/43/426007943.db2.gz ZSIJSKMUGNSKFB-UHFFFAOYSA-N 1 0 318.248 2.794 50 70 DFIARO CC1CC[NH+](Cc2ccc(C(=O)N(C)Cc3ncc[nH]3)o2)CC1 ZINC000217037848 426563318 /nfs/dbraw/zinc/56/33/18/426563318.db2.gz JZPYZLKQJYIKCU-UHFFFAOYSA-N 1 0 316.405 2.507 50 70 DFIARO CO[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cc3cc(C)ccc3[nH]c1=O)C2 ZINC000217418081 426563993 /nfs/dbraw/zinc/56/39/93/426563993.db2.gz IGLFCEOBTGXFJK-UOIKSKOESA-N 1 0 312.413 2.693 50 70 DFIARO O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H]([NH2+]Cc2ccco2)C1 ZINC000161215562 398975720 /nfs/dbraw/zinc/97/57/20/398975720.db2.gz FKFGIALNUIQCSV-ZIAGYGMSSA-N 1 0 324.380 2.977 50 70 DFIARO CCO[C@@H]1COCC[C@H]1[NH2+]C1CCN(c2cccc(C)c2)CC1 ZINC000218238341 201534543 /nfs/dbraw/zinc/53/45/43/201534543.db2.gz WXYFKYDBHUDLJF-RTBURBONSA-N 1 0 318.461 2.747 50 70 DFIARO Cc1ccc2nccc(C(=O)N3C[C@H]4CC[C@@H](C3)[C@H]4[NH+](C)C)c2c1 ZINC000217941730 426564389 /nfs/dbraw/zinc/56/43/89/426564389.db2.gz WNUFGXLGTXZOPF-QWHZDKJVSA-N 1 0 323.440 2.955 50 70 DFIARO [NH3+]C1CC(c2cc(NCc3ccc4ccccc4n3)ncn2)C1 ZINC000218018114 426564440 /nfs/dbraw/zinc/56/44/40/426564440.db2.gz OXLCYWQYYLTFTA-UHFFFAOYSA-N 1 0 305.385 2.842 50 70 DFIARO O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H]([NH2+]Cc2ccco2)C1 ZINC000161215439 398975696 /nfs/dbraw/zinc/97/56/96/398975696.db2.gz FKFGIALNUIQCSV-KBPBESRZSA-N 1 0 324.380 2.977 50 70 DFIARO CCOC(=O)CC1CC[NH+](Cc2ccc(F)c(C#N)c2)CC1 ZINC000160767430 425995064 /nfs/dbraw/zinc/99/50/64/425995064.db2.gz ITJSKTIYJBXYEM-UHFFFAOYSA-N 1 0 304.365 2.863 50 70 DFIARO O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@@H]([NH2+]Cc2ccco2)C1 ZINC000161215690 398975864 /nfs/dbraw/zinc/97/58/64/398975864.db2.gz FKFGIALNUIQCSV-KGLIPLIRSA-N 1 0 324.380 2.977 50 70 DFIARO Cc1ccc(C(=O)N2CCCC[C@@H]2C[NH+]2CCCC2)c(O)c1 ZINC000217560870 542877181 /nfs/dbraw/zinc/87/71/81/542877181.db2.gz NEHMUTTUJSYHRX-OAHLLOKOSA-N 1 0 302.418 2.791 50 70 DFIARO CC[N@@H+](Cc1ccc(Sc2nncn2C)o1)C[C@@H]1CCCO1 ZINC000218633486 426567921 /nfs/dbraw/zinc/56/79/21/426567921.db2.gz LHLMVUUNGHLIMB-LBPRGKRZSA-N 1 0 322.434 2.560 50 70 DFIARO CN1CC[C@@H](C[NH2+]C2CCC3(CC2)OCCO3)c2ccccc21 ZINC000161337725 398975590 /nfs/dbraw/zinc/97/55/90/398975590.db2.gz UFBOKVVHVFYZKI-HNNXBMFYSA-N 1 0 316.445 2.885 50 70 DFIARO Cn1cccc1C(=O)NC[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000217339381 542877342 /nfs/dbraw/zinc/87/73/42/542877342.db2.gz OAGJJWMBRSMTOB-SFHVURJKSA-N 1 0 311.429 2.982 50 70 DFIARO Cc1ccc(C(=O)N2CCCC[C@H]2C[NH+]2CCCC2)c(O)c1 ZINC000217560957 542877412 /nfs/dbraw/zinc/87/74/12/542877412.db2.gz NEHMUTTUJSYHRX-HNNXBMFYSA-N 1 0 302.418 2.791 50 70 DFIARO Cc1n[nH]c(CN2CC[N@@H+](C)[C@@H](c3ccccc3)C2)c1Cl ZINC000217145365 563713033 /nfs/dbraw/zinc/71/30/33/563713033.db2.gz LGAXCYOZSCJNQM-OAHLLOKOSA-N 1 0 304.825 2.860 50 70 DFIARO C[N@H+](CCc1ccccn1)Cc1cnc(-c2ccccn2)nc1 ZINC000217161463 563713272 /nfs/dbraw/zinc/71/32/72/563713272.db2.gz HLWNCJPZAPZAPW-UHFFFAOYSA-N 1 0 305.385 2.608 50 70 DFIARO O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H]([NH2+]Cc2ccco2)C1 ZINC000161215316 398975758 /nfs/dbraw/zinc/97/57/58/398975758.db2.gz FKFGIALNUIQCSV-UONOGXRCSA-N 1 0 324.380 2.977 50 70 DFIARO [NH3+][C@H]1C[C@H](c2cc(N3CC(c4ccncc4)C3)nc(C3CC3)n2)C1 ZINC000218582744 257274105 /nfs/dbraw/zinc/27/41/05/257274105.db2.gz DBWBDEFCSRQCMT-FZNQNYSPSA-N 1 0 321.428 2.558 50 70 DFIARO Cc1cccc2[nH]c(CN(C)C(=O)C[NH+]3CCCCCC3)nc21 ZINC000218122020 426566520 /nfs/dbraw/zinc/56/65/20/426566520.db2.gz ZOFSSAUSQIMZQY-UHFFFAOYSA-N 1 0 314.433 2.706 50 70 DFIARO CC(C)[NH2+]CCC(=O)N1[C@H](C)CO[C@@H](c2ccccc2)[C@@H]1C ZINC000159548873 398964790 /nfs/dbraw/zinc/96/47/90/398964790.db2.gz JNCKAWIHCNGFQS-RVKKMQEKSA-N 1 0 304.434 2.752 50 70 DFIARO COc1ccc(C(=O)N2CCC[C@@H]2C[NH3+])cc1-c1ccccc1 ZINC000160144652 398968495 /nfs/dbraw/zinc/96/84/95/398968495.db2.gz ZUTNHDMIEAHGNT-MRXNPFEDSA-N 1 0 310.397 2.926 50 70 DFIARO CN(C)c1ccc(CCC(=O)N2CCC[C@@H]([NH+](C)C)CC2)cc1 ZINC000217969536 426565446 /nfs/dbraw/zinc/56/54/46/426565446.db2.gz OGUAMSPUMFCZIB-QGZVFWFLSA-N 1 0 317.477 2.628 50 70 DFIARO O=c1occ(C[NH+]2CCCCC2)c([O-])c1C[NH+]1CCCCCC1 ZINC000218506209 426567798 /nfs/dbraw/zinc/56/77/98/426567798.db2.gz ISUFHKJJRWJRTR-UHFFFAOYSA-N 1 0 320.433 2.707 50 70 DFIARO