smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](Cn1ccnc1)NC(=O)c1ccncc1[O-] ZINC000218286933 359049200 /nfs/dbraw/zinc/04/92/00/359049200.db2.gz SAWKJFBZDOZCRQ-JTQLQIEISA-N 1 1 260.297 1.192 50 70 CDIAMO Cc1[nH+]c(N)nc(N[C@H]2C[C@@H]3OCC[C@H]23)c1Cl ZINC000218063622 359038119 /nfs/dbraw/zinc/03/81/19/359038119.db2.gz TWSFKZFWQWUHSY-CSMHCCOUSA-N 1 1 254.721 1.610 50 70 CDIAMO CCOCCC(=O)N1CC[N@H+](C)[C@@H](c2ccccc2)C1 ZINC000217431764 359002419 /nfs/dbraw/zinc/00/24/19/359002419.db2.gz ALTOMEKLWLAAJR-OAHLLOKOSA-N 1 1 276.380 1.928 50 70 CDIAMO CCOCCC(=O)N1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000217431764 359002423 /nfs/dbraw/zinc/00/24/23/359002423.db2.gz ALTOMEKLWLAAJR-OAHLLOKOSA-N 1 1 276.380 1.928 50 70 CDIAMO OCCOc1ccccc1C[N@@H+]1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000217054107 358976490 /nfs/dbraw/zinc/97/64/90/358976490.db2.gz LRNXQUZDOPGTTC-FOLVSLTJSA-N 1 1 277.364 1.260 50 70 CDIAMO C/C=C(\C)C[N@H+]1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000216907449 358968553 /nfs/dbraw/zinc/96/85/53/358968553.db2.gz PPWOCPDIYYXMTQ-JIJVXSHRSA-N 1 1 265.357 1.081 50 70 CDIAMO COc1ccc(/C=C/C[N@@H+]2CCn3nc(CO)cc3C2)cc1 ZINC000217182461 358984177 /nfs/dbraw/zinc/98/41/77/358984177.db2.gz ZJJRFJKMKCNDTN-NSCUHMNNSA-N 1 1 299.374 1.913 50 70 CDIAMO COc1ccc(/C=C/C[N@H+]2CCn3nc(CO)cc3C2)cc1 ZINC000217182461 358984180 /nfs/dbraw/zinc/98/41/80/358984180.db2.gz ZJJRFJKMKCNDTN-NSCUHMNNSA-N 1 1 299.374 1.913 50 70 CDIAMO CC[C@@H](NC(=O)CCC[NH+]1CCOCC1)c1nc(C)no1 ZINC000218750159 359064902 /nfs/dbraw/zinc/06/49/02/359064902.db2.gz NMFHTJWLFVRTPR-GFCCVEGCSA-N 1 1 296.371 1.058 50 70 CDIAMO COc1ccccc1CCC(=O)N1C[C@@H]2CC[N@@H+](C)[C@@H]2C1 ZINC000218275287 359048149 /nfs/dbraw/zinc/04/81/49/359048149.db2.gz LOPCUYRUNGAEIX-LSDHHAIUSA-N 1 1 288.391 1.790 50 70 CDIAMO Cc1[nH+]cn(CCNC(=O)Cc2ccc(O)c(F)c2)c1C ZINC000217644744 359016184 /nfs/dbraw/zinc/01/61/84/359016184.db2.gz FSPFOSBFSSLBCD-UHFFFAOYSA-N 1 1 291.326 1.704 50 70 CDIAMO CC[C@H](Cn1ccnc1)NC(=O)c1ccncc1[O-] ZINC000218286984 359049642 /nfs/dbraw/zinc/04/96/42/359049642.db2.gz SAWKJFBZDOZCRQ-SNVBAGLBSA-N 1 1 260.297 1.192 50 70 CDIAMO Cc1cccc2oc(CNC(=O)C[NH+]3CCCC3)nc21 ZINC000218760953 359064370 /nfs/dbraw/zinc/06/43/70/359064370.db2.gz GGBGHPNWZVQQBG-UHFFFAOYSA-N 1 1 273.336 1.848 50 70 CDIAMO C[N@@H+]1CCC[C@]2(CCCN(C(=O)c3ccncc3O)C2)C1 ZINC000216984723 358972468 /nfs/dbraw/zinc/97/24/68/358972468.db2.gz KPIGTTXKZYZDFP-INIZCTEOSA-N 1 1 289.379 1.735 50 70 CDIAMO C[N@H+]1CCC[C@]2(CCCN(C(=O)c3ccncc3O)C2)C1 ZINC000216984723 358972476 /nfs/dbraw/zinc/97/24/76/358972476.db2.gz KPIGTTXKZYZDFP-INIZCTEOSA-N 1 1 289.379 1.735 50 70 CDIAMO Cc1ncsc1CCNC(=O)[C@@H]([NH3+])c1c(C)n[nH]c1C ZINC000217051559 358977199 /nfs/dbraw/zinc/97/71/99/358977199.db2.gz WTBRTBRRFCPKOO-LBPRGKRZSA-N 1 1 293.396 1.150 50 70 CDIAMO Nc1cc(C(=O)NC[C@H]2CC[N@H+](C3CCCCC3)C2)[nH]n1 ZINC000218203270 359046020 /nfs/dbraw/zinc/04/60/20/359046020.db2.gz SYPVRQRVUBMVMX-LLVKDONJSA-N 1 1 291.399 1.376 50 70 CDIAMO CCOCCC(=O)N1CC[N@H+](C)[C@H](c2ccccc2)C1 ZINC000217431837 359002303 /nfs/dbraw/zinc/00/23/03/359002303.db2.gz ALTOMEKLWLAAJR-HNNXBMFYSA-N 1 1 276.380 1.928 50 70 CDIAMO CCOCCC(=O)N1CC[N@@H+](C)[C@H](c2ccccc2)C1 ZINC000217431837 359002307 /nfs/dbraw/zinc/00/23/07/359002307.db2.gz ALTOMEKLWLAAJR-HNNXBMFYSA-N 1 1 276.380 1.928 50 70 CDIAMO CCc1[nH+]ccn1CCC(=O)NCc1cnn2cccnc12 ZINC000217126030 358981095 /nfs/dbraw/zinc/98/10/95/358981095.db2.gz DFUNIXAESANTEX-UHFFFAOYSA-N 1 1 298.350 1.195 50 70 CDIAMO CCc1nccc(CN2C[C@H]3[C@H](C[NH+](C)C)[C@H]3C2)n1 ZINC000217349125 358994776 /nfs/dbraw/zinc/99/47/76/358994776.db2.gz IDRSAOKZANJTOM-ZSOGYDGISA-N 1 1 260.385 1.278 50 70 CDIAMO CCc1[nH+]ccn1CCC(=O)NCCn1cnc(C)c1C ZINC000216937460 189707127 /nfs/dbraw/zinc/70/71/27/189707127.db2.gz GDSBIZCKPRPJDD-UHFFFAOYSA-N 1 1 289.383 1.465 50 70 CDIAMO CC(C)=CCN1CCCn2nc([C@H](O)C[NH+](C)C)cc2C1 ZINC000218694863 391042236 /nfs/dbraw/zinc/04/22/36/391042236.db2.gz VCBYQBJYRWGCSC-MRXNPFEDSA-N 1 1 292.427 1.650 50 70 CDIAMO CCO[C@H]1C[N@@H+](Cc2cccc(-n3cccn3)c2)C[C@@H]1O ZINC000218110849 359040881 /nfs/dbraw/zinc/04/08/81/359040881.db2.gz VTTNPGHXIOPICD-HOTGVXAUSA-N 1 1 287.363 1.454 50 70 CDIAMO CCc1nccc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3OC)n1 ZINC000217672366 359018115 /nfs/dbraw/zinc/01/81/15/359018115.db2.gz YRCWMIZACVSKQM-JYAVWHMHSA-N 1 1 261.369 1.896 50 70 CDIAMO CCn1ncnc1CN1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000217890177 359030222 /nfs/dbraw/zinc/03/02/22/359030222.db2.gz DMNBXKDYZHIONS-OAHLLOKOSA-N 1 1 285.395 1.787 50 70 CDIAMO Cc1cc(CC(=O)NC[C@@H]2CC[N@H+](C3CCCC3)C2)on1 ZINC000218425748 359053738 /nfs/dbraw/zinc/05/37/38/359053738.db2.gz UIWFAEGIBJJWKC-ZDUSSCGKSA-N 1 1 291.395 1.906 50 70 CDIAMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(-c2ccncc2)n[nH]1 ZINC000218292163 359049153 /nfs/dbraw/zinc/04/91/53/359049153.db2.gz RYNWQHNJSNXTGI-CYBMUJFWSA-N 1 1 299.378 1.686 50 70 CDIAMO COCc1ncc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3OC)cn1 ZINC000217936353 359032912 /nfs/dbraw/zinc/03/29/12/359032912.db2.gz WNKNOZHJOQHLRI-NHAGDIPZSA-N 1 1 277.368 1.480 50 70 CDIAMO Cc1noc(C)c1CC[N@H+]1CCCn2nc(CO)cc2C1 ZINC000217125964 358981128 /nfs/dbraw/zinc/98/11/28/358981128.db2.gz UIBLFEUAOYYZNC-UHFFFAOYSA-N 1 1 290.367 1.429 50 70 CDIAMO C[C@@H](O)c1cc2n(n1)CC[N@H+](CCc1cscn1)C2 ZINC000217113432 358980241 /nfs/dbraw/zinc/98/02/41/358980241.db2.gz SBKNOVFVRWBGLJ-SNVBAGLBSA-N 1 1 278.381 1.451 50 70 CDIAMO C[C@@H](O)c1cc2n(n1)CC[N@@H+](CCc1cscn1)C2 ZINC000217113432 358980247 /nfs/dbraw/zinc/98/02/47/358980247.db2.gz SBKNOVFVRWBGLJ-SNVBAGLBSA-N 1 1 278.381 1.451 50 70 CDIAMO CSCCC(=O)N[C@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000218480155 359055423 /nfs/dbraw/zinc/05/54/23/359055423.db2.gz ZRHXTVOQAARVCO-AWEZNQCLSA-N 1 1 293.436 1.915 50 70 CDIAMO CSCCC(=O)N[C@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000218480155 359055427 /nfs/dbraw/zinc/05/54/27/359055427.db2.gz ZRHXTVOQAARVCO-AWEZNQCLSA-N 1 1 293.436 1.915 50 70 CDIAMO CC[N@H+]1CC[C@@H](CN(C)Cc2cnc(C)n2C)C1 ZINC000217448260 359003179 /nfs/dbraw/zinc/00/31/79/359003179.db2.gz QTZBMZPIZGBSHS-ZDUSSCGKSA-N 1 1 250.390 1.502 50 70 CDIAMO CCc1nnc(CN2CC[N@@H+](C)C[C@@H]2c2ccccc2)[nH]1 ZINC000159586094 364237918 /nfs/dbraw/zinc/23/79/18/364237918.db2.gz VLCGQTNDNJYKNU-CQSZACIVSA-N 1 1 285.395 1.856 50 70 CDIAMO Cc1ncsc1CCNC(=O)[C@H]([NH3+])c1c(C)n[nH]c1C ZINC000217051593 358976589 /nfs/dbraw/zinc/97/65/89/358976589.db2.gz WTBRTBRRFCPKOO-GFCCVEGCSA-N 1 1 293.396 1.150 50 70 CDIAMO C[N@H+]1CCN2CCN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2C1 ZINC000217403685 358999465 /nfs/dbraw/zinc/99/94/65/358999465.db2.gz DNSPDOXKRUZGDJ-AWEZNQCLSA-N 1 1 291.443 1.139 50 70 CDIAMO C[N@@H+]1CCN2CCN(Cc3cc(C(C)(C)C)[nH]n3)C[C@@H]2C1 ZINC000217403685 358999468 /nfs/dbraw/zinc/99/94/68/358999468.db2.gz DNSPDOXKRUZGDJ-AWEZNQCLSA-N 1 1 291.443 1.139 50 70 CDIAMO C[N@H+]1CCN2CCN(Cc3cc(C(C)(C)C)[nH]n3)C[C@@H]2C1 ZINC000217403685 358999472 /nfs/dbraw/zinc/99/94/72/358999472.db2.gz DNSPDOXKRUZGDJ-AWEZNQCLSA-N 1 1 291.443 1.139 50 70 CDIAMO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)c1ccncc1O ZINC000217919191 359031482 /nfs/dbraw/zinc/03/14/82/359031482.db2.gz BINWYKLDHQJBKC-LLVKDONJSA-N 1 1 263.341 1.201 50 70 CDIAMO CN(C[C@@H]1CCC[N@@H+](C)C1)C(=O)c1ccncc1O ZINC000217919191 359031488 /nfs/dbraw/zinc/03/14/88/359031488.db2.gz BINWYKLDHQJBKC-LLVKDONJSA-N 1 1 263.341 1.201 50 70 CDIAMO CC(=O)c1cc(CN2C[C@H]3[C@H](C[NH+](C)C)[C@H]3C2)n(C)c1 ZINC000217605291 359013453 /nfs/dbraw/zinc/01/34/53/359013453.db2.gz BXGASHYKYOZHBL-PHZGNYQRSA-N 1 1 275.396 1.467 50 70 CDIAMO OCc1cc2n(n1)CCC[N@@H+](C1CSCCSC1)C2 ZINC000218513131 359056325 /nfs/dbraw/zinc/05/63/25/359056325.db2.gz CXBFROYKRZMNFE-UHFFFAOYSA-N 1 1 299.465 1.430 50 70 CDIAMO OCc1cc2n(n1)CCC[N@H+](C1CSCCSC1)C2 ZINC000218513131 359056327 /nfs/dbraw/zinc/05/63/27/359056327.db2.gz CXBFROYKRZMNFE-UHFFFAOYSA-N 1 1 299.465 1.430 50 70 CDIAMO CC(C)[N@H+]1CC[C@@H](CNC(=O)CCc2cccnc2)C1 ZINC000218744003 359063807 /nfs/dbraw/zinc/06/38/07/359063807.db2.gz ZSTRFWGNIXCNPC-HNNXBMFYSA-N 1 1 275.396 1.861 50 70 CDIAMO OCc1cc2n(n1)CC[N@@H+](CCCc1ccco1)C2 ZINC000217587761 359012599 /nfs/dbraw/zinc/01/25/99/359012599.db2.gz FXUMQRIXFGMETQ-UHFFFAOYSA-N 1 1 261.325 1.417 50 70 CDIAMO CC(C)Cc1cc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)[nH]n1 ZINC000217979895 359034346 /nfs/dbraw/zinc/03/43/46/359034346.db2.gz HFNIDBVHPDGEFI-JYAVWHMHSA-N 1 1 263.385 1.811 50 70 CDIAMO Cc1c[nH]c(CNC(=O)C[NH+]2CCCC2)c(C)c1=O ZINC000218652627 359061335 /nfs/dbraw/zinc/06/13/35/359061335.db2.gz ATGFECXSGSCZGV-UHFFFAOYSA-N 1 1 263.341 1.116 50 70 CDIAMO COc1cc(OC)nc(NC[C@H]2CC[N@H+](C(C)C)C2)n1 ZINC000159776974 363291657 /nfs/dbraw/zinc/29/16/57/363291657.db2.gz MZPZVKVIYZXUID-LLVKDONJSA-N 1 1 280.372 1.636 50 70 CDIAMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(-c2ccncc2)n[nH]1 ZINC000218292248 359049533 /nfs/dbraw/zinc/04/95/33/359049533.db2.gz RYNWQHNJSNXTGI-ZDUSSCGKSA-N 1 1 299.378 1.686 50 70 CDIAMO CC[C@@H](OC)C(=O)NCCCn1cc[nH+]c1C(C)C ZINC000218301576 359049218 /nfs/dbraw/zinc/04/92/18/359049218.db2.gz OSXTZQJGARZLRL-GFCCVEGCSA-N 1 1 267.373 1.938 50 70 CDIAMO Cc1[nH+]ccn1CCC(=O)NC[C@@H](C)Oc1cccnc1 ZINC000218542576 359057195 /nfs/dbraw/zinc/05/71/95/359057195.db2.gz UERYSQNYDMJVSI-GFCCVEGCSA-N 1 1 288.351 1.560 50 70 CDIAMO Cc1nn(C)c(C)c1C[N@@H+](C)[C@@H]1CCCC[C@@H]1O ZINC000217651855 359016276 /nfs/dbraw/zinc/01/62/76/359016276.db2.gz GYEPMTLHRROTEM-KGLIPLIRSA-N 1 1 251.374 1.772 50 70 CDIAMO CC[N@@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OC)C1 ZINC000218746054 359064774 /nfs/dbraw/zinc/06/47/74/359064774.db2.gz VOUQUTFFERBVHY-IUCAKERBSA-N 1 1 288.800 1.850 50 70 CDIAMO CC[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](OC)C1 ZINC000218746054 359064778 /nfs/dbraw/zinc/06/47/78/359064778.db2.gz VOUQUTFFERBVHY-IUCAKERBSA-N 1 1 288.800 1.850 50 70 CDIAMO COc1ccccc1/C=C/C[N@@H+]1CCn2nc(CO)cc2C1 ZINC000217198307 189708936 /nfs/dbraw/zinc/70/89/36/189708936.db2.gz SXBIXQJRRLEGBF-GQCTYLIASA-N 1 1 299.374 1.913 50 70 CDIAMO COc1ccccc1/C=C/C[N@H+]1CCn2nc(CO)cc2C1 ZINC000217198307 189708937 /nfs/dbraw/zinc/70/89/37/189708937.db2.gz SXBIXQJRRLEGBF-GQCTYLIASA-N 1 1 299.374 1.913 50 70 CDIAMO OCc1cc2n(n1)CC[N@H+](CCSc1ccccc1)C2 ZINC000218213116 359045869 /nfs/dbraw/zinc/04/58/69/359045869.db2.gz XXNPACPRCQMIFL-UHFFFAOYSA-N 1 1 289.404 1.983 50 70 CDIAMO OCc1cc2n(n1)CC[N@@H+](CCSc1ccccc1)C2 ZINC000218213116 359045872 /nfs/dbraw/zinc/04/58/72/359045872.db2.gz XXNPACPRCQMIFL-UHFFFAOYSA-N 1 1 289.404 1.983 50 70 CDIAMO Cc1ccc(O)c(C[N@@H+]2CCCn3nc(CO)cc3C2)n1 ZINC000216979658 358972434 /nfs/dbraw/zinc/97/24/34/358972434.db2.gz FYCMGKGSVRNQAG-UHFFFAOYSA-N 1 1 288.351 1.190 50 70 CDIAMO Cc1ccc(O)c(C[N@H+]2CCCn3nc(CO)cc3C2)n1 ZINC000216979658 358972439 /nfs/dbraw/zinc/97/24/39/358972439.db2.gz FYCMGKGSVRNQAG-UHFFFAOYSA-N 1 1 288.351 1.190 50 70 CDIAMO CC[C@@H]1CCCC[N@H+]1CC(=O)N(C)Cc1cnccn1 ZINC000218101553 359040336 /nfs/dbraw/zinc/04/03/36/359040336.db2.gz FEZOWGYUCMNIAV-CQSZACIVSA-N 1 1 276.384 1.700 50 70 CDIAMO Cc1[nH+]ccn1CCC(=O)N[C@H](C)CCn1cccn1 ZINC000218517769 359056395 /nfs/dbraw/zinc/05/63/95/359056395.db2.gz UCQXOHQWSZKWHR-GFCCVEGCSA-N 1 1 275.356 1.373 50 70 CDIAMO CC(C)=CCN1CCCn2nc([C@@H](O)C[NH+](C)C)cc2C1 ZINC000218694796 277324832 /nfs/dbraw/zinc/32/48/32/277324832.db2.gz VCBYQBJYRWGCSC-INIZCTEOSA-N 1 1 292.427 1.650 50 70 CDIAMO COc1ccnc(C(=O)NCCn2c[nH+]c(C)c2C)c1 ZINC000218777662 359065530 /nfs/dbraw/zinc/06/55/30/359065530.db2.gz JKQCZCAEBRDYNI-UHFFFAOYSA-N 1 1 274.324 1.334 50 70 CDIAMO Nc1cc(C(=O)NC[C@@H]2CC[N@H+](C3CCCCC3)C2)[nH]n1 ZINC000218203191 359045856 /nfs/dbraw/zinc/04/58/56/359045856.db2.gz SYPVRQRVUBMVMX-NSHDSACASA-N 1 1 291.399 1.376 50 70 CDIAMO CCc1[nH+]ccn1CCC(=O)N[C@H](C)Cc1cccnc1 ZINC000217349812 358995251 /nfs/dbraw/zinc/99/52/51/358995251.db2.gz ZVKITJWEGKTRQY-CYBMUJFWSA-N 1 1 286.379 1.978 50 70 CDIAMO C/C=C(\C)C[N@H+]1CCCn2nc([C@H](O)CO)cc2C1 ZINC000216907479 358968386 /nfs/dbraw/zinc/96/83/86/358968386.db2.gz PPWOCPDIYYXMTQ-ADLJWPQSSA-N 1 1 265.357 1.081 50 70 CDIAMO Cc1cc(F)ccc1CN1CC[N@H+](C)[C@@H](CO)C1 ZINC000217179865 358984380 /nfs/dbraw/zinc/98/43/80/358984380.db2.gz PWYHBMSDISNSQD-CQSZACIVSA-N 1 1 252.333 1.242 50 70 CDIAMO CCC[N@H+]1CC[C@@H](NC(=O)CN(C)Cc2cccnc2)C1 ZINC000217503348 359006275 /nfs/dbraw/zinc/00/62/75/359006275.db2.gz QQVPSCNIQODMKV-OAHLLOKOSA-N 1 1 290.411 1.114 50 70 CDIAMO CCc1[nH+]ccn1CCNC(=O)[C@H]1CCC[C@H](O)C1 ZINC000217990623 359034285 /nfs/dbraw/zinc/03/42/85/359034285.db2.gz LWLRDZCCOMETMW-RYUDHWBXSA-N 1 1 265.357 1.113 50 70 CDIAMO C[N@H+]1CCC[C@]2(CCCN(C(=O)c3cccc(N)n3)C2)C1 ZINC000217206313 358985498 /nfs/dbraw/zinc/98/54/98/358985498.db2.gz FJGFPHIIQNMKBA-INIZCTEOSA-N 1 1 288.395 1.612 50 70 CDIAMO OCc1cc2n(n1)CC[N@@H+](CCc1c[nH]c3ccccc13)C2 ZINC000217828623 359028147 /nfs/dbraw/zinc/02/81/47/359028147.db2.gz TVJFNTOAVYYPCA-UHFFFAOYSA-N 1 1 296.374 1.915 50 70 CDIAMO CC[C@H](NC(=O)CCC[NH+]1CCOCC1)c1nc(C)no1 ZINC000218750201 359064893 /nfs/dbraw/zinc/06/48/93/359064893.db2.gz NMFHTJWLFVRTPR-LBPRGKRZSA-N 1 1 296.371 1.058 50 70 CDIAMO Cc1[nH+]ccn1CCC(=O)NCc1cncn1CC(C)C ZINC000218416423 398208138 /nfs/dbraw/zinc/20/81/38/398208138.db2.gz UZHUZQGKWGICTK-UHFFFAOYSA-N 1 1 289.383 1.751 50 70 CDIAMO COc1cc(OC)nc(NC[C@@H]2CC[N@H+](C(C)C)C2)n1 ZINC000159777114 363293745 /nfs/dbraw/zinc/29/37/45/363293745.db2.gz MZPZVKVIYZXUID-NSHDSACASA-N 1 1 280.372 1.636 50 70 CDIAMO COc1ccnc(C(=O)N2C[C@H]3CC[C@@H](C2)[N@@H+](C)C3)c1 ZINC000218102713 359040144 /nfs/dbraw/zinc/04/01/44/359040144.db2.gz VRIXKXGEVCZNIC-RYUDHWBXSA-N 1 1 275.352 1.256 50 70 CDIAMO C[N@H+]1CCCC[C@@H]1CNC(=O)C(=O)Nc1ccccc1 ZINC000216994451 358973252 /nfs/dbraw/zinc/97/32/52/358973252.db2.gz WVGVPFAWZXBNIV-CYBMUJFWSA-N 1 1 275.352 1.226 50 70 CDIAMO CC[C@H](OC)C(=O)NCCCn1cc[nH+]c1C(C)C ZINC000218301621 359049214 /nfs/dbraw/zinc/04/92/14/359049214.db2.gz OSXTZQJGARZLRL-LBPRGKRZSA-N 1 1 267.373 1.938 50 70 CDIAMO CCc1[nH+]ccn1CCNC(=O)Cc1ccsc1 ZINC000218084096 359039226 /nfs/dbraw/zinc/03/92/26/359039226.db2.gz AHELQWTZOVEQOH-UHFFFAOYSA-N 1 1 263.366 1.866 50 70 CDIAMO C[N@H+]1CCC[C@@]2(CCCN(C(=O)c3cccc(N)n3)C2)C1 ZINC000217206304 358985086 /nfs/dbraw/zinc/98/50/86/358985086.db2.gz FJGFPHIIQNMKBA-MRXNPFEDSA-N 1 1 288.395 1.612 50 70 CDIAMO C[N@H+]1CCCC[C@H]1CNC(=O)C(=O)Nc1ccccc1 ZINC000216994464 358973772 /nfs/dbraw/zinc/97/37/72/358973772.db2.gz WVGVPFAWZXBNIV-ZDUSSCGKSA-N 1 1 275.352 1.226 50 70 CDIAMO O[C@@H]1COCC[C@H]1[NH2+]C1CCN(C2CCCC2)CC1 ZINC000218118920 359041792 /nfs/dbraw/zinc/04/17/92/359041792.db2.gz QNALVYRXWXXZLJ-HUUCEWRRSA-N 1 1 268.401 1.133 50 70 CDIAMO Cc1[nH+]ccn1CCC(=O)NC[C@H](C)Oc1cccnc1 ZINC000218542648 359056936 /nfs/dbraw/zinc/05/69/36/359056936.db2.gz UERYSQNYDMJVSI-LBPRGKRZSA-N 1 1 288.351 1.560 50 70 CDIAMO CSc1ccccc1C(=O)N[C@@H]1C[C@@H](CO)[N@@H+](C)C1 ZINC000218613999 359059122 /nfs/dbraw/zinc/05/91/22/359059122.db2.gz WZROWJDJNCJZMT-MNOVXSKESA-N 1 1 280.393 1.203 50 70 CDIAMO C[N@@H+]1CCC[C@@]2(CCCN(C(=O)c3ccncc3O)C2)C1 ZINC000216984708 358972334 /nfs/dbraw/zinc/97/23/34/358972334.db2.gz KPIGTTXKZYZDFP-MRXNPFEDSA-N 1 1 289.379 1.735 50 70 CDIAMO C[N@H+]1CCC[C@@]2(CCCN(C(=O)c3ccncc3O)C2)C1 ZINC000216984708 358972339 /nfs/dbraw/zinc/97/23/39/358972339.db2.gz KPIGTTXKZYZDFP-MRXNPFEDSA-N 1 1 289.379 1.735 50 70 CDIAMO Cc1ccc(C(=O)N2CC[NH+](CCCCO)CC2)c(O)c1 ZINC000216977192 358972984 /nfs/dbraw/zinc/97/29/84/358972984.db2.gz GAGGDMOEVGLRPK-UHFFFAOYSA-N 1 1 292.379 1.231 50 70 CDIAMO CC[N@H+]1CC[C@H](CN(C)Cc2cnc(C)n2C)C1 ZINC000217448356 359003284 /nfs/dbraw/zinc/00/32/84/359003284.db2.gz QTZBMZPIZGBSHS-CYBMUJFWSA-N 1 1 250.390 1.502 50 70 CDIAMO CC(C)[N@H+]1CC[C@H](CNC(=O)CCc2cccnc2)C1 ZINC000218744047 359063600 /nfs/dbraw/zinc/06/36/00/359063600.db2.gz ZSTRFWGNIXCNPC-OAHLLOKOSA-N 1 1 275.396 1.861 50 70 CDIAMO Cc1ccnn1CCC(=O)NCCn1c[nH+]c(C)c1C ZINC000217416115 359001073 /nfs/dbraw/zinc/00/10/73/359001073.db2.gz JQXBIFXJXSSLAX-UHFFFAOYSA-N 1 1 275.356 1.211 50 70 CDIAMO OCc1cc2n(n1)CCC[N@H+](Cc1ccncc1Cl)C2 ZINC000217402725 358999279 /nfs/dbraw/zinc/99/92/79/358999279.db2.gz IIDNVEBXCZMULV-UHFFFAOYSA-N 1 1 292.770 1.830 50 70 CDIAMO OCc1cc2n(n1)CCC[N@@H+](Cc1ccncc1Cl)C2 ZINC000217402725 358999284 /nfs/dbraw/zinc/99/92/84/358999284.db2.gz IIDNVEBXCZMULV-UHFFFAOYSA-N 1 1 292.770 1.830 50 70 CDIAMO CCC[N@H+]1CC[C@H](NC(=O)CN(C)Cc2cccnc2)C1 ZINC000217503420 359005819 /nfs/dbraw/zinc/00/58/19/359005819.db2.gz QQVPSCNIQODMKV-HNNXBMFYSA-N 1 1 290.411 1.114 50 70 CDIAMO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)c1ccncc1O ZINC000217919284 359031336 /nfs/dbraw/zinc/03/13/36/359031336.db2.gz BINWYKLDHQJBKC-NSHDSACASA-N 1 1 263.341 1.201 50 70 CDIAMO CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)c1ccncc1O ZINC000217919284 359031339 /nfs/dbraw/zinc/03/13/39/359031339.db2.gz BINWYKLDHQJBKC-NSHDSACASA-N 1 1 263.341 1.201 50 70 CDIAMO CC[N@H+]1C[C@H](NC(=O)c2cccc(F)c2F)[C@@H](OC)C1 ZINC000218027640 262345029 /nfs/dbraw/zinc/34/50/29/262345029.db2.gz ATQPBALEMWFCAO-RYUDHWBXSA-N 1 1 284.306 1.414 50 70 CDIAMO C[N@@H+]1CCN(C(=O)Cc2cnc[nH]2)C[C@H]1c1ccccc1 ZINC000217126583 358981642 /nfs/dbraw/zinc/98/16/42/358981642.db2.gz HTBZPPFHEXTFES-HNNXBMFYSA-N 1 1 284.363 1.468 50 70 CDIAMO C[N@H+]1CCN(C(=O)Cc2cnc[nH]2)C[C@H]1c1ccccc1 ZINC000217126583 358981645 /nfs/dbraw/zinc/98/16/45/358981645.db2.gz HTBZPPFHEXTFES-HNNXBMFYSA-N 1 1 284.363 1.468 50 70 CDIAMO COc1cc(CN2CCN3CC[N@@H+](C)C[C@@H]3C2)ccc1F ZINC000217931218 359032658 /nfs/dbraw/zinc/03/26/58/359032658.db2.gz GZQKBJPYCYYOKG-CQSZACIVSA-N 1 1 293.386 1.266 50 70 CDIAMO Cc1cc(CC(=O)NC[C@H]2CC[N@H+](C3CCCC3)C2)on1 ZINC000218425809 359053633 /nfs/dbraw/zinc/05/36/33/359053633.db2.gz UIWFAEGIBJJWKC-CYBMUJFWSA-N 1 1 291.395 1.906 50 70 CDIAMO CCCc1nnsc1C(=O)N1[C@@H]2CC[C@H]1C[N@H+](C)CC2 ZINC000218759302 359064510 /nfs/dbraw/zinc/06/45/10/359064510.db2.gz QWJMVADBQCIZCH-MNOVXSKESA-N 1 1 294.424 1.799 50 70 CDIAMO CCCc1nnsc1C(=O)N1[C@@H]2CC[C@H]1C[N@@H+](C)CC2 ZINC000218759302 359064516 /nfs/dbraw/zinc/06/45/16/359064516.db2.gz QWJMVADBQCIZCH-MNOVXSKESA-N 1 1 294.424 1.799 50 70 CDIAMO C[N@@H+]1CCN(C(=O)Cc2cnc[nH]2)C[C@@H]1c1ccccc1 ZINC000217126572 358981220 /nfs/dbraw/zinc/98/12/20/358981220.db2.gz HTBZPPFHEXTFES-OAHLLOKOSA-N 1 1 284.363 1.468 50 70 CDIAMO C[N@H+]1CCN(C(=O)Cc2cnc[nH]2)C[C@@H]1c1ccccc1 ZINC000217126572 358981223 /nfs/dbraw/zinc/98/12/23/358981223.db2.gz HTBZPPFHEXTFES-OAHLLOKOSA-N 1 1 284.363 1.468 50 70 CDIAMO CSCCC[N@H+]1CCN(Cc2ccccc2)C[C@@H](O)C1 ZINC000217017604 358974284 /nfs/dbraw/zinc/97/42/84/358974284.db2.gz FMIUBDJFHMPITD-INIZCTEOSA-N 1 1 294.464 1.918 50 70 CDIAMO CSCCCN1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000217017604 358974291 /nfs/dbraw/zinc/97/42/91/358974291.db2.gz FMIUBDJFHMPITD-INIZCTEOSA-N 1 1 294.464 1.918 50 70 CDIAMO CSCCCN1CC[N@@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000217017604 358974294 /nfs/dbraw/zinc/97/42/94/358974294.db2.gz FMIUBDJFHMPITD-INIZCTEOSA-N 1 1 294.464 1.918 50 70 CDIAMO Cc1[nH+]ccn1CCC(=O)N[C@@H](C)CCn1cccn1 ZINC000218517688 359056435 /nfs/dbraw/zinc/05/64/35/359056435.db2.gz UCQXOHQWSZKWHR-LBPRGKRZSA-N 1 1 275.356 1.373 50 70 CDIAMO C[C@H](O)c1cc2n(n1)CC[N@H+](CCc1cscn1)C2 ZINC000217113451 358980749 /nfs/dbraw/zinc/98/07/49/358980749.db2.gz SBKNOVFVRWBGLJ-JTQLQIEISA-N 1 1 278.381 1.451 50 70 CDIAMO C[C@H](O)c1cc2n(n1)CC[N@@H+](CCc1cscn1)C2 ZINC000217113451 358980753 /nfs/dbraw/zinc/98/07/53/358980753.db2.gz SBKNOVFVRWBGLJ-JTQLQIEISA-N 1 1 278.381 1.451 50 70 CDIAMO CC(C)=CCO[C@H]1CCOC[C@H]1Nc1nc(N)cc[nH+]1 ZINC000218734268 277326496 /nfs/dbraw/zinc/32/64/96/277326496.db2.gz JSJACCXBKNYKRT-NEPJUHHUSA-N 1 1 278.356 1.611 50 70 CDIAMO OC[C@@H](O)c1cc2n(n1)CC[N@H+](C/C=C/c1ccco1)C2 ZINC000217035580 358976172 /nfs/dbraw/zinc/97/61/72/358976172.db2.gz BIDSOATWTHZDBH-BQTXGFLSSA-N 1 1 289.335 1.031 50 70 CDIAMO OC[C@@H](O)c1cc2n(n1)CC[N@@H+](C/C=C/c1ccco1)C2 ZINC000217035580 358976176 /nfs/dbraw/zinc/97/61/76/358976176.db2.gz BIDSOATWTHZDBH-BQTXGFLSSA-N 1 1 289.335 1.031 50 70 CDIAMO CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(F)cc1)[N@@H+]1CCC[C@@H]21 ZINC000217678116 277020227 /nfs/dbraw/zinc/02/02/27/277020227.db2.gz QZZNCEYZNMCPSB-XDQVBPFNSA-N 1 1 288.322 1.576 50 70 CDIAMO CSCCC(=O)N[C@@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000218480097 359055737 /nfs/dbraw/zinc/05/57/37/359055737.db2.gz ZRHXTVOQAARVCO-CQSZACIVSA-N 1 1 293.436 1.915 50 70 CDIAMO CSCCC(=O)N[C@@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000218480097 359055740 /nfs/dbraw/zinc/05/57/40/359055740.db2.gz ZRHXTVOQAARVCO-CQSZACIVSA-N 1 1 293.436 1.915 50 70 CDIAMO O=C(c1ccn[nH]1)N1CCCN(Cc2ccncc2)CC1 ZINC000216970254 358972281 /nfs/dbraw/zinc/97/22/81/358972281.db2.gz MACRLHIBLCUSOE-UHFFFAOYSA-N 1 1 285.351 1.153 50 70 CDIAMO O=C(c1cc[nH]n1)N1CCC[N@H+](Cc2ccncc2)CC1 ZINC000216970254 358972283 /nfs/dbraw/zinc/97/22/83/358972283.db2.gz MACRLHIBLCUSOE-UHFFFAOYSA-N 1 1 285.351 1.153 50 70 CDIAMO O=C(c1cc[nH]n1)N1CCC[N@@H+](Cc2ccncc2)CC1 ZINC000216970254 358972291 /nfs/dbraw/zinc/97/22/91/358972291.db2.gz MACRLHIBLCUSOE-UHFFFAOYSA-N 1 1 285.351 1.153 50 70 CDIAMO OC[C@H](O)c1cc2n(n1)CC[N@H+](C/C=C/c1ccco1)C2 ZINC000217035624 358975888 /nfs/dbraw/zinc/97/58/88/358975888.db2.gz BIDSOATWTHZDBH-KZTTYJGESA-N 1 1 289.335 1.031 50 70 CDIAMO OC[C@H](O)c1cc2n(n1)CC[N@@H+](C/C=C/c1ccco1)C2 ZINC000217035624 358975892 /nfs/dbraw/zinc/97/58/92/358975892.db2.gz BIDSOATWTHZDBH-KZTTYJGESA-N 1 1 289.335 1.031 50 70 CDIAMO CCc1[nH+]ccn1CCC(=O)N[C@@H](C)Cc1cccnc1 ZINC000217349733 358995343 /nfs/dbraw/zinc/99/53/43/358995343.db2.gz ZVKITJWEGKTRQY-ZDUSSCGKSA-N 1 1 286.379 1.978 50 70 CDIAMO CC[C@H]1CCCC[N@H+]1CC(=O)N(C)Cc1cnccn1 ZINC000218101634 359039835 /nfs/dbraw/zinc/03/98/35/359039835.db2.gz FEZOWGYUCMNIAV-AWEZNQCLSA-N 1 1 276.384 1.700 50 70 CDIAMO