smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CC[C@@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589741528 950604075 /nfs/dbraw/zinc/60/40/75/950604075.db2.gz RIKSATCUUDZDIP-SECBINFHSA-N 0 1 264.285 0.317 20 50 CCGDMN CC[N@H+]1CC[C@@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589741528 950604083 /nfs/dbraw/zinc/60/40/83/950604083.db2.gz RIKSATCUUDZDIP-SECBINFHSA-N 0 1 264.285 0.317 20 50 CCGDMN CC(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC001602959062 971940023 /nfs/dbraw/zinc/94/00/23/971940023.db2.gz CZQAWKOQHFYTPL-LLVKDONJSA-N 0 1 299.371 0.367 20 50 CCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC001602959062 971940029 /nfs/dbraw/zinc/94/00/29/971940029.db2.gz CZQAWKOQHFYTPL-LLVKDONJSA-N 0 1 299.371 0.367 20 50 CCGDMN C[C@H]1CC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@H]1C(=O)[O-] ZINC001603427686 973165765 /nfs/dbraw/zinc/16/57/65/973165765.db2.gz ZAQSUGCTWJBKJH-VHSXEESVSA-N 0 1 299.371 0.223 20 50 CCGDMN C[C@@H](CBr)C[N@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC001592213118 977271505 /nfs/dbraw/zinc/27/15/05/977271505.db2.gz VWBRICPHVXNPMY-IONNQARKSA-N 0 1 266.135 0.539 20 50 CCGDMN C[NH+](C)CC(=O)NNC(=O)c1cccc(NC(=O)[O-])c1 ZINC000737361487 978399782 /nfs/dbraw/zinc/39/97/82/978399782.db2.gz UHOHRMXIHYFNKK-UHFFFAOYSA-N 0 1 280.284 0.099 20 50 CCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1ccc(C(=O)[O-])cc1F ZINC001598196839 990802415 /nfs/dbraw/zinc/80/24/15/990802415.db2.gz LRHKDYDFVGTSKQ-UHFFFAOYSA-N 0 1 298.274 0.238 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000826754064 601505104 /nfs/dbraw/zinc/50/51/04/601505104.db2.gz IHDMXKZRFFKFHQ-DCAQKATOSA-N 0 1 299.371 0.221 20 50 CCGDMN C[C@H]1C[C@@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])CC[N@H+]1C ZINC001605063544 972678098 /nfs/dbraw/zinc/67/80/98/972678098.db2.gz REVFDDILHDGKNS-UWVGGRQHSA-N 0 1 292.339 0.953 20 50 CCGDMN C[C@H](CBr)C[N@H+]1C[C@H](O)C[C@H](C(=O)[O-])C1 ZINC001592211836 977263908 /nfs/dbraw/zinc/26/39/08/977263908.db2.gz NKDLJXBXXPHLJE-HRDYMLBCSA-N 0 1 280.162 0.785 20 50 CCGDMN Cc1[nH]c(C=NNC(=O)C[NH+](C)C)cc1C(=O)[O-] ZINC001116935700 982937283 /nfs/dbraw/zinc/93/72/83/982937283.db2.gz KXWAMJNWMDKXNE-UHFFFAOYSA-N 0 1 252.274 0.033 20 50 CCGDMN C[N@@H+]1C[C@H](O)C[C@@]1(C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598570911 993192970 /nfs/dbraw/zinc/19/29/70/993192970.db2.gz VRJLOQUXNBGBLI-RISCZKNCSA-N 0 1 293.323 0.283 20 50 CCGDMN C[N@H+]1C[C@H](O)C[C@@]1(C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598570911 993192971 /nfs/dbraw/zinc/19/29/71/993192971.db2.gz VRJLOQUXNBGBLI-RISCZKNCSA-N 0 1 293.323 0.283 20 50 CCGDMN C[N@H+]1CC[C@H](C(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC001598578878 993314222 /nfs/dbraw/zinc/31/42/22/993314222.db2.gz MRQCBGJNLQTFMT-JTQLQIEISA-N 0 1 263.297 0.780 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[NH+]1CCC(C(=O)[O-])CC1 ZINC000736401387 955216732 /nfs/dbraw/zinc/21/67/32/955216732.db2.gz IMMRYGHEHMAPMJ-SNVBAGLBSA-N 0 1 299.371 0.365 20 50 CCGDMN COC(=O)CC[N@H+](CC(=O)[O-])C[C@H](C)CBr ZINC001593841313 955367011 /nfs/dbraw/zinc/36/70/11/955367011.db2.gz UYCKQUVHBWRYCP-MRVPVSSYSA-N 0 1 296.161 0.967 20 50 CCGDMN C[C@@H](C[N@@H+](C)CC(=O)NNC(=O)c1ccccc1)C(=O)[O-] ZINC000042706626 957426253 /nfs/dbraw/zinc/42/62/53/957426253.db2.gz WHQXWDQQQCXHSD-JTQLQIEISA-N 0 1 293.323 0.100 20 50 CCGDMN C[C@H]1C[N@H+](Cc2ccccc2)CC1=NNC(=O)C(=O)[O-] ZINC001594542306 986182568 /nfs/dbraw/zinc/18/25/68/986182568.db2.gz JSXTZBCPIGCAOL-JTQLQIEISA-N 0 1 275.308 0.695 20 50 CCGDMN C[C@H]1C[N@@H+](Cc2ccccc2)CC1=NNC(=O)C(=O)[O-] ZINC001594542306 986182574 /nfs/dbraw/zinc/18/25/74/986182574.db2.gz JSXTZBCPIGCAOL-JTQLQIEISA-N 0 1 275.308 0.695 20 50 CCGDMN CC(=NNC(=O)C[NH+](C)C)[C@@H]1CCCCN1C(=O)[O-] ZINC000823527431 604086995 /nfs/dbraw/zinc/08/69/95/604086995.db2.gz JXITVJOAUHPOEU-JTQLQIEISA-N 0 1 270.333 0.573 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H]1CC(=O)[O-] ZINC000833474492 604967162 /nfs/dbraw/zinc/96/71/62/604967162.db2.gz XXLUAWULMTZJIY-QWRGUYRKSA-N 0 1 299.371 0.508 20 50 CCGDMN CC(C)[N@@H+]1CC(=NNC(=O)NCC(=O)[O-])[C@@H](C)C1 ZINC000833622327 605591311 /nfs/dbraw/zinc/59/13/11/605591311.db2.gz HDEIEQGQIOXDFC-QMMMGPOBSA-N 0 1 256.306 0.086 20 50 CCGDMN CCCNC(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000821113636 945637348 /nfs/dbraw/zinc/63/73/48/945637348.db2.gz AUAWCZICMSNBEK-UHFFFAOYSA-N 0 1 295.328 0.282 20 50 CCGDMN O=C(NNC(=O)C1CCC1)c1cc(-c2nn[nH]n2)cs1 ZINC000823273086 946372948 /nfs/dbraw/zinc/37/29/48/946372948.db2.gz DCCOLASKCIRCFI-UHFFFAOYSA-N 0 1 292.324 0.489 20 50 CCGDMN C[N@H+]1CC[C@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])C1 ZINC001604202223 972658131 /nfs/dbraw/zinc/65/81/31/972658131.db2.gz ABMQKIYSQLLPSN-QMMMGPOBSA-N 0 1 264.285 0.175 20 50 CCGDMN C[C@H]1C(=NNC(=O)N2CC[NH+](C)CC2)CC[C@@H]1CC(=O)[O-] ZINC000814912974 978898044 /nfs/dbraw/zinc/89/80/44/978898044.db2.gz DZLAVCHVYYOPAK-GHMZBOCLSA-N 0 1 296.371 0.820 20 50 CCGDMN C#CC[N@H+]1CCC[C@H]1C(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC000833364153 604801684 /nfs/dbraw/zinc/80/16/84/604801684.db2.gz FQKOEUDEOONLGN-NSHDSACASA-N 0 1 288.307 0.321 20 50 CCGDMN C#CC[N@@H+]1CCC[C@H]1C(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC000833364153 604801686 /nfs/dbraw/zinc/80/16/86/604801686.db2.gz FQKOEUDEOONLGN-NSHDSACASA-N 0 1 288.307 0.321 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@H]1CC(=O)[O-] ZINC000833474490 604967227 /nfs/dbraw/zinc/96/72/27/604967227.db2.gz XXLUAWULMTZJIY-MNOVXSKESA-N 0 1 299.371 0.508 20 50 CCGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000818126140 955386507 /nfs/dbraw/zinc/38/65/07/955386507.db2.gz MQMYHNAETBBBLU-UWVGGRQHSA-N 0 1 285.344 0.119 20 50 CCGDMN C[C@H]1C[C@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1 ZINC001603368590 972884889 /nfs/dbraw/zinc/88/48/89/972884889.db2.gz RTIDXSUEWYVVLA-UWVGGRQHSA-N 0 1 299.371 0.223 20 50 CCGDMN C[C@H](CBr)C[N@H+]1C[C@H](O)C[C@@H](C(=O)[O-])C1 ZINC001592211838 977264522 /nfs/dbraw/zinc/26/45/22/977264522.db2.gz NKDLJXBXXPHLJE-IWSPIJDZSA-N 0 1 280.162 0.785 20 50 CCGDMN C[NH+]1CCN(C(=O)NN=Cc2cc(C(=O)[O-])co2)CC1 ZINC000901227924 980259621 /nfs/dbraw/zinc/25/96/21/980259621.db2.gz SPRYJCXLPVYYSU-UHFFFAOYSA-N 0 1 280.284 0.269 20 50 CCGDMN C[C@@H](C[N@@H+](C)CC(=O)NNC(=O)c1cccs1)C(=O)[O-] ZINC000042706510 948881490 /nfs/dbraw/zinc/88/14/90/948881490.db2.gz BDTVQZPKMJQROW-QMMMGPOBSA-N 0 1 299.352 0.162 20 50 CCGDMN CC(C)[N@@H+](C)CCNC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001603059517 972126494 /nfs/dbraw/zinc/12/64/94/972126494.db2.gz IIIFVNVCDANFMP-UHFFFAOYSA-N 0 1 295.343 0.746 20 50 CCGDMN Cn1c(C=NNC(=O)N2CC[NH+](C)CC2)ccc1C(=O)[O-] ZINC001598609847 993746872 /nfs/dbraw/zinc/74/68/72/993746872.db2.gz NLYUOWJUHPKVIH-UHFFFAOYSA-N 0 1 293.327 0.014 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CC[C@@](C)(C(=O)[O-])C1 ZINC000826754754 601933183 /nfs/dbraw/zinc/93/31/83/601933183.db2.gz RMZHWSWBBJAVBU-QMTHXVAHSA-N 0 1 299.371 0.365 20 50 CCGDMN C[N@@H+](CCNC(=O)NNC(=O)[O-])Cc1ccc(F)cc1 ZINC000828324490 604144954 /nfs/dbraw/zinc/14/49/54/604144954.db2.gz QTLNVUXKDHMTEL-UHFFFAOYSA-N 0 1 284.291 0.739 20 50 CCGDMN CC[N@H+]1CCC(=NNC(=O)NCC(=O)[O-])[C@H](C)C1 ZINC000833658530 605588843 /nfs/dbraw/zinc/58/88/43/605588843.db2.gz SRMFNLBZDASXTQ-MRVPVSSYSA-N 0 1 256.306 0.088 20 50 CCGDMN Cc1nc[nH]c1C=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826329587 607887689 /nfs/dbraw/zinc/88/76/89/607887689.db2.gz JWAXDTTYESVPCA-UHFFFAOYSA-N 0 1 296.294 0.662 20 50 CCGDMN CC=CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736301424 944792262 /nfs/dbraw/zinc/79/22/62/944792262.db2.gz BHWMKVZDZJMXNS-SNAWJCMRSA-N 0 1 277.288 0.997 20 50 CCGDMN C[C@@H]1[C@@H](Cl)[C@@H]1C[NH2+]C1CCN(CC(=O)[O-])CC1 ZINC001589262823 957053707 /nfs/dbraw/zinc/05/37/07/957053707.db2.gz UWSJVJMNUOZSSY-MKPLZMMCSA-N 0 1 260.765 0.998 20 50 CCGDMN C[C@@H](CBr)C[N@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC001592213117 977271652 /nfs/dbraw/zinc/27/16/52/977271652.db2.gz VWBRICPHVXNPMY-CBAPKCEASA-N 0 1 266.135 0.539 20 50 CCGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](CCC(=O)[O-])C1 ZINC001594712426 987176198 /nfs/dbraw/zinc/17/61/98/987176198.db2.gz LKDVBUZWJZWOSV-MNOVXSKESA-N 0 1 299.371 0.509 20 50 CCGDMN CC(C)[N@H+](C)CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC000833495977 604806776 /nfs/dbraw/zinc/80/67/76/604806776.db2.gz JKDVCVNNRYUPMD-UHFFFAOYSA-N 0 1 266.301 0.563 20 50 CCGDMN CC(C)[N@@H+](C)CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC000833495977 604806778 /nfs/dbraw/zinc/80/67/78/604806778.db2.gz JKDVCVNNRYUPMD-UHFFFAOYSA-N 0 1 266.301 0.563 20 50 CCGDMN C[N@@H+](CCCC(=O)[O-])CC(=O)NNC(=O)c1ccccc1 ZINC000042717758 948884213 /nfs/dbraw/zinc/88/42/13/948884213.db2.gz FMPCJIIKRDWKFD-UHFFFAOYSA-N 0 1 293.323 0.244 20 50 CCGDMN O=C([O-])CC[C@H]1CCCC[N@H+]1CC(=O)NNC(=O)C1CC1 ZINC001329080516 969711615 /nfs/dbraw/zinc/71/16/15/969711615.db2.gz HFJJGJZLGZZHBG-LLVKDONJSA-N 0 1 297.355 0.263 20 50 CCGDMN CCC(=O)NNC(=O)[C@@H](C)[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC000736847115 978360948 /nfs/dbraw/zinc/36/09/48/978360948.db2.gz KQIKGZOPHQMUDQ-ZJUUUORDSA-N 0 1 297.355 0.119 20 50 CCGDMN C[N@@H+]1CCO[C@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001598623475 994047695 /nfs/dbraw/zinc/04/76/95/994047695.db2.gz IAXSQGHSEJOIJO-NSHDSACASA-N 0 1 297.286 0.298 20 50 CCGDMN C[N@H+]1CCO[C@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001598623475 994047703 /nfs/dbraw/zinc/04/77/03/994047703.db2.gz IAXSQGHSEJOIJO-NSHDSACASA-N 0 1 297.286 0.298 20 50 CCGDMN C[C@H]1CC(=NNC(=O)C(=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC001594197726 998766079 /nfs/dbraw/zinc/76/60/79/998766079.db2.gz ZPLPQXWDHIBBIY-JTQLQIEISA-N 0 1 275.308 0.838 20 50 CCGDMN C[C@H]1CC(=NNC(=O)C(=O)[O-])C[N@H+]1Cc1ccccc1 ZINC001594197726 998766084 /nfs/dbraw/zinc/76/60/84/998766084.db2.gz ZPLPQXWDHIBBIY-JTQLQIEISA-N 0 1 275.308 0.838 20 50 CCGDMN CC(C)[N@@H+]1CC(=NNC(=O)NCCNC(=O)[O-])[C@H](C)C1 ZINC000826042187 604045596 /nfs/dbraw/zinc/04/55/96/604045596.db2.gz NHAXVJBTYWRBRU-SECBINFHSA-N 0 1 285.348 0.269 20 50 CCGDMN O=C(NNC(=O)C1CCC1)c1ccc(-c2nn[nH]n2)s1 ZINC000823273056 946371935 /nfs/dbraw/zinc/37/19/35/946371935.db2.gz CQEPAXPOHHLVOS-UHFFFAOYSA-N 0 1 292.324 0.489 20 50 CCGDMN CCC(=O)NNC(=O)[C@H](C)[NH+]1CCC(CC(=O)[O-])CC1 ZINC000736848361 978362447 /nfs/dbraw/zinc/36/24/47/978362447.db2.gz UCJSCUICNDAIFZ-VIFPVBQESA-N 0 1 285.344 0.119 20 50 CCGDMN C[C@@H]1C(=NNC(=O)N2CC[NH+](C)CC2)CC[C@H]1CC(=O)[O-] ZINC000814912977 978898754 /nfs/dbraw/zinc/89/87/54/978898754.db2.gz DZLAVCHVYYOPAK-QWRGUYRKSA-N 0 1 296.371 0.820 20 50 CCGDMN C[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC001599878108 989445373 /nfs/dbraw/zinc/44/53/73/989445373.db2.gz IDMPBCKTBHQRML-NXEZZACHSA-N 0 1 299.371 0.365 20 50 CCGDMN C[C@@H]1C[C@H](C(=O)[O-])CC[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC001599878108 989445376 /nfs/dbraw/zinc/44/53/76/989445376.db2.gz IDMPBCKTBHQRML-NXEZZACHSA-N 0 1 299.371 0.365 20 50 CCGDMN C[NH+]1CCN(C(=O)NN=C2CCC(C(=O)[O-])CC2)CC1 ZINC001598606339 993666680 /nfs/dbraw/zinc/66/66/80/993666680.db2.gz ALASOXTVJBPSDL-UHFFFAOYSA-N 0 1 282.344 0.574 20 50 CCGDMN C[N@@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001598623195 994042707 /nfs/dbraw/zinc/04/27/07/994042707.db2.gz AOTGWPJLOZJKFB-NSHDSACASA-N 0 1 297.286 0.298 20 50 CCGDMN C[N@H+]1CCO[C@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001598623195 994042716 /nfs/dbraw/zinc/04/27/16/994042716.db2.gz AOTGWPJLOZJKFB-NSHDSACASA-N 0 1 297.286 0.298 20 50 CCGDMN CC(C)[N@@H+](CCC(=O)[O-])CC(=O)NNC(=O)C(C)(C)C ZINC000826946584 601009024 /nfs/dbraw/zinc/00/90/24/601009024.db2.gz CNQOOVBYHCGFBR-UHFFFAOYSA-N 0 1 287.360 0.365 20 50 CCGDMN CC(C)[N@@H+]1CC(=NNC(=O)NCC(=O)[O-])[C@H](C)C1 ZINC000833622325 605591002 /nfs/dbraw/zinc/59/10/02/605591002.db2.gz HDEIEQGQIOXDFC-MRVPVSSYSA-N 0 1 256.306 0.086 20 50 CCGDMN Cc1cc(=NNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)[nH]cn1 ZINC000822209419 945994337 /nfs/dbraw/zinc/99/43/37/945994337.db2.gz ICBBZULDXRLAOB-UHFFFAOYSA-N 0 1 285.271 0.050 20 50 CCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CCCC[C@H]1CCC(=O)[O-] ZINC001602959123 971941186 /nfs/dbraw/zinc/94/11/86/971941186.db2.gz JUTUUUSUSIRDNF-NSHDSACASA-N 0 1 299.371 0.509 20 50 CCGDMN CC(=O)NCC[N@@H+](C[C@H]1[C@H](Cl)[C@H]1C)[C@H](C)C(=O)[O-] ZINC001588513864 958775777 /nfs/dbraw/zinc/77/57/77/958775777.db2.gz XONWYAMUJHWXFY-SCVMZPAESA-N 0 1 276.764 0.771 20 50 CCGDMN CCO/C=C(/C#N)C(=O)N1CC[N@@H+](CCC(=O)[O-])[C@H](C)C1 ZINC001596864107 985659571 /nfs/dbraw/zinc/65/95/71/985659571.db2.gz UKSKJETXGJBOFG-JPQYHBGPSA-N 0 1 295.339 0.438 20 50 CCGDMN C[NH+](C)CC(=O)NNc1ccc(C(=O)[O-])c(F)c1 ZINC001598197044 990804005 /nfs/dbraw/zinc/80/40/05/990804005.db2.gz PAMCNQMEQVSXLC-UHFFFAOYSA-N 0 1 255.249 0.529 20 50 CCGDMN O=C([O-])CCC1CC[NH+](CC(=O)NNC(=O)C2CC2)CC1 ZINC000833224442 601845852 /nfs/dbraw/zinc/84/58/52/601845852.db2.gz JTURTNMSUUFOTC-UHFFFAOYSA-N 0 1 297.355 0.121 20 50 CCGDMN CC[N@H+]1CCC(=NNC(=O)NCC(=O)[O-])[C@@H](C)C1 ZINC000833658531 605588978 /nfs/dbraw/zinc/58/89/78/605588978.db2.gz 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C[NH+](C)CC(=O)NN=Cc1c[nH]c2ccc(C(=O)[O-])cc12 ZINC000737362244 978399931 /nfs/dbraw/zinc/39/99/31/978399931.db2.gz YOPCMZQEKZBPLE-UHFFFAOYSA-N 0 1 288.307 0.878 20 50 CCGDMN CC[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)N(C)C ZINC000825039719 607341875 /nfs/dbraw/zinc/34/18/75/607341875.db2.gz VEFGVFCYMKBHIM-LLVKDONJSA-N 0 1 289.343 0.650 20 50 CCGDMN CCOC(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000821334026 945672772 /nfs/dbraw/zinc/67/27/72/945672772.db2.gz FKJLYIVUGLUYPC-UHFFFAOYSA-N 0 1 282.285 0.319 20 50 CCGDMN C[NH+]1CCN(C(=O)NN=Cc2cccc(C(=O)[O-])c2)CC1 ZINC000814912842 978898177 /nfs/dbraw/zinc/89/81/77/978898177.db2.gz BYXBDKDMKUXECY-UHFFFAOYSA-N 0 1 290.323 0.676 20 50 CCGDMN C[N@@H+](CCNC(=O)[C@@]1(C)C[C@@H]1Br)CC(=O)[O-] ZINC001598489058 992256446 /nfs/dbraw/zinc/25/64/46/992256446.db2.gz KLFFYMZEUUHXOT-XVKPBYJWSA-N 0 1 293.161 0.293 20 50 CCGDMN O=C(CCc1nc[nH]n1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826409533 607354163 /nfs/dbraw/zinc/35/41/63/607354163.db2.gz DHPLSWXFABOMDJ-UHFFFAOYSA-N 0 1 299.298 0.061 20 50 CCGDMN Cc1ccc(C(=O)NNC(=O)C[NH+](C)C)cc1NC(=O)[O-] ZINC000830225425 603559158 /nfs/dbraw/zinc/55/91/58/603559158.db2.gz NVKNOYCENCEXPQ-UHFFFAOYSA-N 0 1 294.311 0.408 20 50 CCGDMN C[C@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@@H+]1C1CC1 ZINC000825778582 604009241 /nfs/dbraw/zinc/00/92/41/604009241.db2.gz PGJBBZPUQNAZTD-QMMMGPOBSA-N 0 1 283.332 0.166 20 50 CCGDMN C[C@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@H+]1C1CC1 ZINC000825778582 604009245 /nfs/dbraw/zinc/00/92/45/604009245.db2.gz PGJBBZPUQNAZTD-QMMMGPOBSA-N 0 1 283.332 0.166 20 50 CCGDMN CC(C)[N@@H+]1CC(=NNC(=O)NCCNC(=O)[O-])[C@@H](C)C1 ZINC000826042188 604045988 /nfs/dbraw/zinc/04/59/88/604045988.db2.gz NHAXVJBTYWRBRU-VIFPVBQESA-N 0 1 285.348 0.269 20 50 CCGDMN O=C([O-])NNC(=O)N[C@@H]1CCCC[C@H]1[NH+]1CCOCC1 ZINC000832748473 604621557 /nfs/dbraw/zinc/62/15/57/604621557.db2.gz MATNWVGDKZLSDE-NXEZZACHSA-N 0 1 286.332 0.112 20 50 CCGDMN CC(C[C@@H]1CCCN1C(=O)[O-])=NNC(=O)C[NH+](C)C ZINC000824759701 605466086 /nfs/dbraw/zinc/46/60/86/605466086.db2.gz OIRRZKNJOZTDHT-JTQLQIEISA-N 0 1 270.333 0.573 20 50 CCGDMN CCCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000821114188 945638264 /nfs/dbraw/zinc/63/82/64/945638264.db2.gz KMOIKAISFBXGQO-UHFFFAOYSA-N 0 1 295.328 0.282 20 50 CCGDMN O=C(NNC(=O)C1CC1)c1cc(-c2nn[nH]n2)cs1 ZINC000823273391 946379682 /nfs/dbraw/zinc/37/96/82/946379682.db2.gz LNFJEOZVSZVWNM-UHFFFAOYSA-N 0 1 278.297 0.099 20 50 CCGDMN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC001589305725 953737404 /nfs/dbraw/zinc/73/74/04/953737404.db2.gz QGNZICARLDOALK-NXEZZACHSA-N 0 1 299.371 0.365 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000736402688 955217416 /nfs/dbraw/zinc/21/74/16/955217416.db2.gz WMSNKMJPVREGGQ-VHSXEESVSA-N 0 1 287.360 0.221 20 50 CCGDMN C[C@@H]1C[C@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1 ZINC001603368592 972883639 /nfs/dbraw/zinc/88/36/39/972883639.db2.gz RTIDXSUEWYVVLA-ZJUUUORDSA-N 0 1 299.371 0.223 20 50 CCGDMN C[C@@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@@H+]1C1CC1 ZINC000825778581 604009439 /nfs/dbraw/zinc/00/94/39/604009439.db2.gz PGJBBZPUQNAZTD-MRVPVSSYSA-N 0 1 283.332 0.166 20 50 CCGDMN C[C@@H]1CC(=NNC(=O)NCCNC(=O)[O-])C[N@H+]1C1CC1 ZINC000825778581 604009445 /nfs/dbraw/zinc/00/94/45/604009445.db2.gz PGJBBZPUQNAZTD-MRVPVSSYSA-N 0 1 283.332 0.166 20 50 CCGDMN O=C([O-])NNC(=O)N[C@@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000832748476 604621771 /nfs/dbraw/zinc/62/17/71/604621771.db2.gz MATNWVGDKZLSDE-ZJUUUORDSA-N 0 1 286.332 0.112 20 50 CCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H](C)C#N)o1 ZINC000735503133 944668888 /nfs/dbraw/zinc/66/88/88/944668888.db2.gz HDIDYBSAWXBAGZ-LURJTMIESA-N 0 1 290.287 0.581 20 50 CCGDMN C[N@@H+](CCCI)CC(=O)[O-] ZINC000820592256 955473885 /nfs/dbraw/zinc/47/38/85/955473885.db2.gz SSSILBXGRRPHIZ-UHFFFAOYSA-N 0 1 257.071 0.828 20 50 CCGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC001594712425 987176400 /nfs/dbraw/zinc/17/64/00/987176400.db2.gz LKDVBUZWJZWOSV-GHMZBOCLSA-N 0 1 299.371 0.509 20 50 CCGDMN C[N@H+]1CCCC[C@H]1C(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC001598601289 993573761 /nfs/dbraw/zinc/57/37/61/993573761.db2.gz XXXFNSJZGHFRSV-JTQLQIEISA-N 0 1 278.312 0.707 20 50 CCGDMN C[C@@H](Oc1ccc(C=NNC(=O)C[NH+](C)C)cc1)C(=O)[O-] ZINC000827884495 602075183 /nfs/dbraw/zinc/07/51/83/602075183.db2.gz LHPNGFYPDSDWLG-SNVBAGLBSA-N 0 1 293.323 0.550 20 50 CCGDMN O=C([O-])NCC(=O)NN=C1CC[N@H+](Cc2ccccc2)C1 ZINC000834199671 605386643 /nfs/dbraw/zinc/38/66/43/605386643.db2.gz IBSBIGMJOIGEKV-UHFFFAOYSA-N 0 1 290.323 0.632 20 50 CCGDMN O=C([O-])NCC(=O)NN=C1CC[N@@H+](Cc2ccccc2)C1 ZINC000834199671 605386652 /nfs/dbraw/zinc/38/66/52/605386652.db2.gz IBSBIGMJOIGEKV-UHFFFAOYSA-N 0 1 290.323 0.632 20 50 CCGDMN C[N@H+]1CCC[C@@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001593780258 954641728 /nfs/dbraw/zinc/64/17/28/954641728.db2.gz WSPOIQXJVPFQNW-SECBINFHSA-N 0 1 264.285 0.317 20 50 CCGDMN O=C([O-])[C@H]1CC[N@@H+](CCI)C1 ZINC001594933372 954835792 /nfs/dbraw/zinc/83/57/92/954835792.db2.gz RGMMTTKDMPHNNC-LURJTMIESA-N 0 1 269.082 0.828 20 50 CCGDMN C=C(CBr)C[N@H+]1C[C@@H](O)C[C@H](C(=O)[O-])C1 ZINC001588605463 983692718 /nfs/dbraw/zinc/69/27/18/983692718.db2.gz IKBSFZAKJOXUSR-IUCAKERBSA-N 0 1 278.146 0.705 20 50 CCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000826134872 600989938 /nfs/dbraw/zinc/98/99/38/600989938.db2.gz FTYWTPTUWIQBKH-JTQLQIEISA-N 0 1 299.371 0.509 20 50 CCGDMN CC(C[C@H]1CCCN1C(=O)[O-])=NNC(=O)C[NH+](C)C ZINC000824759702 605465824 /nfs/dbraw/zinc/46/58/24/605465824.db2.gz OIRRZKNJOZTDHT-SNVBAGLBSA-N 0 1 270.333 0.573 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000736402689 955217002 /nfs/dbraw/zinc/21/70/02/955217002.db2.gz WMSNKMJPVREGGQ-ZJUUUORDSA-N 0 1 287.360 0.221 20 50 CCGDMN CC[NH+](CC)CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC001596259980 983672646 /nfs/dbraw/zinc/67/26/46/983672646.db2.gz GAZFPDLQXOYKBD-UHFFFAOYSA-N 0 1 266.301 0.565 20 50 CCGDMN CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccccc2C(=O)[O-])C1 ZINC001596442909 984141643 /nfs/dbraw/zinc/14/16/43/984141643.db2.gz WILNIXKWFDXOBS-GFCCVEGCSA-N 0 1 293.323 0.549 20 50 CCGDMN CC[N@H+]1CCO[C@@H](C(=O)NNc2ccccc2C(=O)[O-])C1 ZINC001596442909 984141645 /nfs/dbraw/zinc/14/16/45/984141645.db2.gz WILNIXKWFDXOBS-GFCCVEGCSA-N 0 1 293.323 0.549 20 50 CCGDMN CCO/C=C(\C#N)C(=O)N1CC[N@@H+](CCC(=O)[O-])[C@H](C)C1 ZINC001596864109 985659866 /nfs/dbraw/zinc/65/98/66/985659866.db2.gz UKSKJETXGJBOFG-KPMWUXBGSA-N 0 1 295.339 0.438 20 50 CCGDMN Cn1cc(C=NNC(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-] ZINC001598608728 993726038 /nfs/dbraw/zinc/72/60/38/993726038.db2.gz FWZTXLAECYINEN-UHFFFAOYSA-N 0 1 293.327 0.014 20 50 CCGDMN C[N@@H+](CCNC(=O)[C@]1(C)C[C@H]1Br)CC(=O)[O-] ZINC001598489055 992256210 /nfs/dbraw/zinc/25/62/10/992256210.db2.gz KLFFYMZEUUHXOT-GMSGAONNSA-N 0 1 293.161 0.293 20 50 CCGDMN C[N@H+]1CC[C@@H]1CNC(=O)NNc1ccc(C(=O)[O-])c(F)c1 ZINC001598588729 993421582 /nfs/dbraw/zinc/42/15/82/993421582.db2.gz FOUPJTLZTUQAHW-SECBINFHSA-N 0 1 296.302 0.854 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@](C)(C(=O)[O-])C1 ZINC000826754751 601933840 /nfs/dbraw/zinc/93/38/40/601933840.db2.gz RMZHWSWBBJAVBU-HZMBPMFUSA-N 0 1 299.371 0.365 20 50 CCGDMN C[C@@H]1C[N@@H+](C2CC2)CC1=NNC(=O)NCCNC(=O)[O-] ZINC000826048866 603487091 /nfs/dbraw/zinc/48/70/91/603487091.db2.gz KAEVFGDRYKJWPD-MRVPVSSYSA-N 0 1 283.332 0.023 20 50 CCGDMN C[C@@H]1C[N@H+](C2CC2)CC1=NNC(=O)NCCNC(=O)[O-] ZINC000826048866 603487094 /nfs/dbraw/zinc/48/70/94/603487094.db2.gz KAEVFGDRYKJWPD-MRVPVSSYSA-N 0 1 283.332 0.023 20 50 CCGDMN Cc1cc(=NNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)[nH]cn1 ZINC000826271547 608158584 /nfs/dbraw/zinc/15/85/84/608158584.db2.gz WLAYCOXZUDJNQN-UHFFFAOYSA-N 0 1 285.271 0.050 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000736402687 955217459 /nfs/dbraw/zinc/21/74/59/955217459.db2.gz WMSNKMJPVREGGQ-UWVGGRQHSA-N 0 1 287.360 0.221 20 50 CCGDMN C[C@@H]1[C@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])CC[N@H+]1C ZINC001594231207 959471456 /nfs/dbraw/zinc/47/14/56/959471456.db2.gz LCYMXTVCZYRKEV-RKDXNWHRSA-N 0 1 278.312 0.563 20 50 CCGDMN C[C@H]1C(=NNC(=O)C[NH+](C)C)CC[C@H]1CC(=O)[O-] ZINC001324202384 961030756 /nfs/dbraw/zinc/03/07/56/961030756.db2.gz PNBXHYIWPCIKGQ-BDAKNGLRSA-N 0 1 255.318 0.541 20 50 CCGDMN C[C@@H]1C[C@@H](C(=O)[O-])C[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C1 ZINC001603368589 972884420 /nfs/dbraw/zinc/88/44/20/972884420.db2.gz RTIDXSUEWYVVLA-NXEZZACHSA-N 0 1 299.371 0.223 20 50 CCGDMN CC[N@H+](CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)C1CC1 ZINC001596206832 983592965 /nfs/dbraw/zinc/59/29/65/983592965.db2.gz IEOHYPUFGGSPGU-UHFFFAOYSA-N 0 1 278.312 0.707 20 50 CCGDMN CC[N@@H+](CC(=O)NN=c1ccc(C(=O)[O-])c[nH]1)C1CC1 ZINC001596206832 983592967 /nfs/dbraw/zinc/59/29/67/983592967.db2.gz IEOHYPUFGGSPGU-UHFFFAOYSA-N 0 1 278.312 0.707 20 50 CCGDMN C[N@@H+]1CCO[C@@H](C(=O)NNc2ccccc2C(=O)[O-])C1 ZINC001598623300 994043822 /nfs/dbraw/zinc/04/38/22/994043822.db2.gz DASQZOCDLKNHOU-LLVKDONJSA-N 0 1 279.296 0.159 20 50 CCGDMN C[N@H+]1CCO[C@@H](C(=O)NNc2ccccc2C(=O)[O-])C1 ZINC001598623300 994043829 /nfs/dbraw/zinc/04/38/29/994043829.db2.gz DASQZOCDLKNHOU-LLVKDONJSA-N 0 1 279.296 0.159 20 50 CCGDMN COC(=O)CC[N@H+](CC(=O)[O-])C[C@@H]1[C@H](C)[C@@H]1Cl ZINC001593841258 955364527 /nfs/dbraw/zinc/36/45/27/955364527.db2.gz SLIIMMCZKIVLJO-RNSXUZJQSA-N 0 1 263.721 0.809 20 50 CCGDMN CCO/C=C(/C#N)C(=O)N1CC[N@@H+](CCC(=O)[O-])[C@@H](C)C1 ZINC001596864111 985659546 /nfs/dbraw/zinc/65/95/46/985659546.db2.gz UKSKJETXGJBOFG-NIANNCQZSA-N 0 1 295.339 0.438 20 50 CCGDMN C[NH+](C)CC(=O)NNC(=O)C12CCC(C(=O)[O-])(CC1)CC2 ZINC001598197043 990803861 /nfs/dbraw/zinc/80/38/61/990803861.db2.gz OVIGVJRTNZDZQH-UHFFFAOYSA-N 0 1 297.355 0.121 20 50 CCGDMN C[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001598623194 994043032 /nfs/dbraw/zinc/04/30/32/994043032.db2.gz AOTGWPJLOZJKFB-LLVKDONJSA-N 0 1 297.286 0.298 20 50 CCGDMN C[N@H+]1CCO[C@@H](C(=O)NNc2ccc(C(=O)[O-])cc2F)C1 ZINC001598623194 994043041 /nfs/dbraw/zinc/04/30/41/994043041.db2.gz AOTGWPJLOZJKFB-LLVKDONJSA-N 0 1 297.286 0.298 20 50 CCGDMN C[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)N(C)C ZINC000826231940 607344396 /nfs/dbraw/zinc/34/43/96/607344396.db2.gz RZIMXFIYDXUMIG-QMMMGPOBSA-N 0 1 275.316 0.260 20 50 CCGDMN C[C@H](Oc1ccc(C=NNC(=O)C[NH+](C)C)cc1)C(=O)[O-] ZINC000827884494 602075012 /nfs/dbraw/zinc/07/50/12/602075012.db2.gz LHPNGFYPDSDWLG-JTQLQIEISA-N 0 1 293.323 0.550 20 50 CCGDMN C[C@H]1C[N@@H+](C2CC2)CC1=NNC(=O)NCCNC(=O)[O-] ZINC000826048868 603486788 /nfs/dbraw/zinc/48/67/88/603486788.db2.gz KAEVFGDRYKJWPD-QMMMGPOBSA-N 0 1 283.332 0.023 20 50 CCGDMN C[C@H]1C[N@H+](C2CC2)CC1=NNC(=O)NCCNC(=O)[O-] ZINC000826048868 603486792 /nfs/dbraw/zinc/48/67/92/603486792.db2.gz KAEVFGDRYKJWPD-QMMMGPOBSA-N 0 1 283.332 0.023 20 50 CCGDMN O=C([O-])NNC(=O)N[C@H]1CCCC[C@H]1[NH+]1CCOCC1 ZINC000832748475 604621573 /nfs/dbraw/zinc/62/15/73/604621573.db2.gz MATNWVGDKZLSDE-VHSXEESVSA-N 0 1 286.332 0.112 20 50 CCGDMN CCC[N@H+](C)CC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589659460 949850242 /nfs/dbraw/zinc/85/02/42/949850242.db2.gz NBZWPQCSQVJJQH-UHFFFAOYSA-N 0 1 266.301 0.565 20 50 CCGDMN CCC[N@@H+](C)CC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589659460 949850260 /nfs/dbraw/zinc/85/02/60/949850260.db2.gz NBZWPQCSQVJJQH-UHFFFAOYSA-N 0 1 266.301 0.565 20 50 CCGDMN CC[N@H+](CC(=O)NN=c1[nH]cccc1C(=O)[O-])C1CC1 ZINC001589718983 950389933 /nfs/dbraw/zinc/38/99/33/950389933.db2.gz YEGCLWCLABGHKX-UHFFFAOYSA-N 0 1 278.312 0.707 20 50 CCGDMN CC[N@@H+](CC(=O)NN=c1[nH]cccc1C(=O)[O-])C1CC1 ZINC001589718983 950389955 /nfs/dbraw/zinc/38/99/55/950389955.db2.gz YEGCLWCLABGHKX-UHFFFAOYSA-N 0 1 278.312 0.707 20 50 CCGDMN C[N@H+]1CCC[C@@H]1CNC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001593780241 954643092 /nfs/dbraw/zinc/64/30/92/954643092.db2.gz VNXVOFRYHCIZKI-SECBINFHSA-N 0 1 293.327 0.500 20 50 CCGDMN C[C@@H]1[C@H](C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)CC[N@H+]1C ZINC001599882158 989499912 /nfs/dbraw/zinc/49/99/12/989499912.db2.gz OXANROOPRNBISV-PSASIEDQSA-N 0 1 278.312 0.563 20 50 CCGDMN C[C@@](O)(C[N@@H+]1C[C@@H]2[C@@H](Br)[C@@H]2C1)C(=O)[O-] ZINC001593396666 995145359 /nfs/dbraw/zinc/14/53/59/995145359.db2.gz SPJNENKADARZPB-UTSKPXGSSA-N 0 1 264.119 0.147 20 50 CCGDMN CN1CCC[C@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034835 607356493 /nfs/dbraw/zinc/35/64/93/607356493.db2.gz XBMURXSCQAEXKT-NSHDSACASA-N 0 1 287.327 0.404 20 50 CCGDMN Cc1cc(C(=O)NNC(=O)C[NH+](C)C)ccc1NC(=O)[O-] ZINC000829957075 605898690 /nfs/dbraw/zinc/89/86/90/605898690.db2.gz UTOCAMCKCIUBOB-UHFFFAOYSA-N 0 1 294.311 0.408 20 50 CCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1cccc(CC(=O)[O-])c1 ZINC001610894446 970780023 /nfs/dbraw/zinc/78/00/23/970780023.db2.gz PRJRUDSPZOOBES-UHFFFAOYSA-N 0 1 294.311 0.028 20 50 CCGDMN CC[N@@H+]1CC[C@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589741530 950605558 /nfs/dbraw/zinc/60/55/58/950605558.db2.gz RIKSATCUUDZDIP-VIFPVBQESA-N 0 1 264.285 0.317 20 50 CCGDMN CC[N@H+]1CC[C@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589741530 950605578 /nfs/dbraw/zinc/60/55/78/950605578.db2.gz RIKSATCUUDZDIP-VIFPVBQESA-N 0 1 264.285 0.317 20 50 CCGDMN C[C@H]1CC[C@H](C(=O)[O-])C[N@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC001589305727 953737960 /nfs/dbraw/zinc/73/79/60/953737960.db2.gz QGNZICARLDOALK-UWVGGRQHSA-N 0 1 299.371 0.365 20 50 CCGDMN Cc1[nH]c(C=NNC(=O)N2CC[NH+](C)CC2)cc1C(=O)[O-] ZINC001321224421 960998599 /nfs/dbraw/zinc/99/85/99/960998599.db2.gz YWEDTRBESRHOLG-UHFFFAOYSA-N 0 1 293.327 0.312 20 50 CCGDMN C[C@@H]1C[N@H+](Cc2ccccc2)CC1=NNC(=O)C(=O)[O-] ZINC001594542307 986182551 /nfs/dbraw/zinc/18/25/51/986182551.db2.gz JSXTZBCPIGCAOL-SNVBAGLBSA-N 0 1 275.308 0.695 20 50 CCGDMN C[C@@H]1C[N@@H+](Cc2ccccc2)CC1=NNC(=O)C(=O)[O-] ZINC001594542307 986182555 /nfs/dbraw/zinc/18/25/55/986182555.db2.gz JSXTZBCPIGCAOL-SNVBAGLBSA-N 0 1 275.308 0.695 20 50 CCGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC001594712428 987176291 /nfs/dbraw/zinc/17/62/91/987176291.db2.gz LKDVBUZWJZWOSV-WDEREUQCSA-N 0 1 299.371 0.509 20 50 CCGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@@H](CCC(=O)[O-])C1 ZINC001594712427 987176413 /nfs/dbraw/zinc/17/64/13/987176413.db2.gz LKDVBUZWJZWOSV-QWRGUYRKSA-N 0 1 299.371 0.509 20 50 CCGDMN CC(C)C[N@H+]1CC[C@@H](CNC(=O)NNC(=O)[O-])C1 ZINC000824256809 603780569 /nfs/dbraw/zinc/78/05/69/603780569.db2.gz HOFXYZISQDUEAF-VIFPVBQESA-N 0 1 258.322 0.446 20 50 CCGDMN C[C@H](C(=O)[O-])n1cccc1C=NNC(=O)C[NH+](C)C ZINC000833408339 605040300 /nfs/dbraw/zinc/04/03/00/605040300.db2.gz SVBKWOAGGNIJBC-SECBINFHSA-N 0 1 266.301 0.145 20 50 CCGDMN COC(=O)[C@@H]1C[N@@H+](C[C@H]2[C@H](Cl)[C@H]2C)C[C@H]1C(=O)[O-] ZINC001598821832 996336947 /nfs/dbraw/zinc/33/69/47/996336947.db2.gz MNTIVNCNRZSQFY-VAPHQMJDSA-N 0 1 275.732 0.665 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000826754068 601505118 /nfs/dbraw/zinc/50/51/18/601505118.db2.gz IHDMXKZRFFKFHQ-VWYCJHECSA-N 0 1 299.371 0.221 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CC[C@](C)(C(=O)[O-])C1 ZINC000826754755 601933783 /nfs/dbraw/zinc/93/37/83/601933783.db2.gz RMZHWSWBBJAVBU-YGRLFVJLSA-N 0 1 299.371 0.365 20 50 CCGDMN O=C([O-])NNC(=O)N[C@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000832748474 604621511 /nfs/dbraw/zinc/62/15/11/604621511.db2.gz MATNWVGDKZLSDE-UWVGGRQHSA-N 0 1 286.332 0.112 20 50 CCGDMN CC=CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736301423 944792135 /nfs/dbraw/zinc/79/21/35/944792135.db2.gz BHWMKVZDZJMXNS-PLNGDYQASA-N 0 1 277.288 0.997 20 50 CCGDMN C/C(C#N)=C/Cn1c(C)nc(-c2nn[nH]n2)c1C#N ZINC001573558239 946935753 /nfs/dbraw/zinc/93/57/53/946935753.db2.gz GPUOBZCDMQAWKD-CLTKARDFSA-N 0 1 254.257 0.713 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)C(=O)[O-] ZINC000736402686 955217210 /nfs/dbraw/zinc/21/72/10/955217210.db2.gz WMSNKMJPVREGGQ-NXEZZACHSA-N 0 1 287.360 0.221 20 50 CCGDMN C[NH+](C)CC(=O)NN=Cc1ccccc1OCC(=O)[O-] ZINC001325967908 961065384 /nfs/dbraw/zinc/06/53/84/961065384.db2.gz DCZBSUQUYXIWEE-UHFFFAOYSA-N 0 1 279.296 0.162 20 50 CCGDMN C[NH+](C)C1(C(=O)NNc2cccc(C(=O)[O-])c2)CC1 ZINC001598178142 990733946 /nfs/dbraw/zinc/73/39/46/990733946.db2.gz DLEFHEWWESISBQ-UHFFFAOYSA-N 0 1 263.297 0.922 20 50 CCGDMN C[N@@H+]1C[C@@H](O)C[C@]1(C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598570912 993193211 /nfs/dbraw/zinc/19/32/11/993193211.db2.gz VRJLOQUXNBGBLI-SMDDNHRTSA-N 0 1 293.323 0.283 20 50 CCGDMN C[N@H+]1C[C@@H](O)C[C@]1(C)C(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598570912 993193216 /nfs/dbraw/zinc/19/32/16/993193216.db2.gz VRJLOQUXNBGBLI-SMDDNHRTSA-N 0 1 293.323 0.283 20 50 CCGDMN O=C([O-])NNC(=O)[C@@H]1CC[N@H+](C2CCCCC2)C1 ZINC000832743961 604109618 /nfs/dbraw/zinc/10/96/18/604109618.db2.gz GMEUJBURCQPNFR-SECBINFHSA-N 0 1 255.318 0.940 20 50 CCGDMN CC[C@@H](C(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[NH+](C)C ZINC000833636230 604805342 /nfs/dbraw/zinc/80/53/42/604805342.db2.gz MBWNKVGZQBNKNN-VIFPVBQESA-N 0 1 266.301 0.563 20 50 CCGDMN CC[C@@H]1[C@@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])CC[N@H+]1C ZINC001593609261 953448073 /nfs/dbraw/zinc/44/80/73/953448073.db2.gz ADCWBMDPIUQASN-GXSJLCMTSA-N 0 1 292.339 0.953 20 50 CCGDMN CC(C)C(=O)NNC(=O)C[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC001602959509 971944217 /nfs/dbraw/zinc/94/42/17/971944217.db2.gz WOYCGWPHGUTDCA-JTQLQIEISA-N 0 1 285.344 0.119 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[NH+]1CCC(C(=O)[O-])CC1 ZINC000736401386 955216158 /nfs/dbraw/zinc/21/61/58/955216158.db2.gz IMMRYGHEHMAPMJ-JTQLQIEISA-N 0 1 299.371 0.365 20 50 CCGDMN C[C@H](CBr)C[N@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC001592213116 977271579 /nfs/dbraw/zinc/27/15/79/977271579.db2.gz VWBRICPHVXNPMY-APPZFPTMSA-N 0 1 266.135 0.539 20 50 CCGDMN CC[C@@H]1[C@@H](C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)CC[N@H+]1C ZINC001597308826 987427091 /nfs/dbraw/zinc/42/70/91/987427091.db2.gz GPPBBWIDQFMWHO-WDEREUQCSA-N 0 1 292.339 0.953 20 50 CCGDMN C[N@H+]1CC[C@H]1CNC(=O)NNc1ccc(C(=O)[O-])c(F)c1 ZINC001598588730 993421633 /nfs/dbraw/zinc/42/16/33/993421633.db2.gz FOUPJTLZTUQAHW-VIFPVBQESA-N 0 1 296.302 0.854 20 50 CCGDMN CCN(CC)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825413072 607350039 /nfs/dbraw/zinc/35/00/39/607350039.db2.gz XETGNJHYAYARNN-UHFFFAOYSA-N 0 1 289.343 0.652 20 50 CCGDMN CCC[C@@H](C(=O)NN=c1ccc(C(=O)[O-])c[nH]1)[NH+](C)C ZINC000833647939 605081442 /nfs/dbraw/zinc/08/14/42/605081442.db2.gz MGAPTWDNUPMIRN-JTQLQIEISA-N 0 1 280.328 0.953 20 50 CCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000817797361 955367141 /nfs/dbraw/zinc/36/71/41/955367141.db2.gz ZTEDMYLFAXXNGP-JTQLQIEISA-N 0 1 299.371 0.367 20 50 CCGDMN C[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(CC(=O)[O-])cc2)C1 ZINC001598623280 994044084 /nfs/dbraw/zinc/04/40/84/994044084.db2.gz CKRNFOWQBOLLMN-GFCCVEGCSA-N 0 1 293.323 0.087 20 50 CCGDMN C[N@H+]1CCO[C@@H](C(=O)NNc2ccc(CC(=O)[O-])cc2)C1 ZINC001598623280 994044092 /nfs/dbraw/zinc/04/40/92/994044092.db2.gz CKRNFOWQBOLLMN-GFCCVEGCSA-N 0 1 293.323 0.087 20 50 CCGDMN C[C@H](Oc1ccccc1C=NNC(=O)C[NH+](C)C)C(=O)[O-] ZINC001593644995 995969128 /nfs/dbraw/zinc/96/91/28/995969128.db2.gz OBQLZZUCKSRTPD-JTQLQIEISA-N 0 1 293.323 0.550 20 50 CCGDMN CC(C)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000820138272 945359034 /nfs/dbraw/zinc/35/90/34/945359034.db2.gz STKZQPHVDPNKJB-UHFFFAOYSA-N 0 1 295.328 0.281 20 50 CCGDMN CCC(=O)NNC(=O)[C@@H](C)[NH+]1CCC(CC(=O)[O-])CC1 ZINC000736848358 978361934 /nfs/dbraw/zinc/36/19/34/978361934.db2.gz UCJSCUICNDAIFZ-SECBINFHSA-N 0 1 285.344 0.119 20 50 CCGDMN C[C@H]1C(=NNC(=O)N2CC[NH+](C)CC2)CC[C@H]1CC(=O)[O-] ZINC000814912976 978898056 /nfs/dbraw/zinc/89/80/56/978898056.db2.gz DZLAVCHVYYOPAK-MNOVXSKESA-N 0 1 296.371 0.820 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC001591111894 991774659 /nfs/dbraw/zinc/77/46/59/991774659.db2.gz XCLINNSAMCDJKJ-MXWKQRLJSA-N 0 1 299.371 0.363 20 50 CCGDMN CO[C@]1(C(=O)[O-])CC[N@@H+](CCI)C1 ZINC001599077591 996911683 /nfs/dbraw/zinc/91/16/83/996911683.db2.gz JOYHIAAEJWWUDH-MRVPVSSYSA-N 0 1 299.108 0.597 20 50 CCGDMN CN1CCC[C@@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034834 607356387 /nfs/dbraw/zinc/35/63/87/607356387.db2.gz XBMURXSCQAEXKT-LLVKDONJSA-N 0 1 287.327 0.404 20 50 CCGDMN Cc1cc(CC(=O)NNc2cccc(-c3nn[nH]n3)c2)[nH]n1 ZINC000826266191 607727726 /nfs/dbraw/zinc/72/77/26/607727726.db2.gz GBDDQQFPNPOUGG-UHFFFAOYSA-N 0 1 298.310 0.584 20 50 CCGDMN Cc1oc(C=NNC(=O)C[NH+](C)C)cc1C(=O)[O-] ZINC000738970936 978611534 /nfs/dbraw/zinc/61/15/34/978611534.db2.gz XRIXEXYQHGVUDX-UHFFFAOYSA-N 0 1 253.258 0.298 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000826754066 601505027 /nfs/dbraw/zinc/50/50/27/601505027.db2.gz IHDMXKZRFFKFHQ-GARJFASQSA-N 0 1 299.371 0.221 20 50 CCGDMN O=C([O-])[C@@H]1CC[N@@H+](CCI)C1 ZINC001594933373 954835110 /nfs/dbraw/zinc/83/51/10/954835110.db2.gz RGMMTTKDMPHNNC-ZCFIWIBFSA-N 0 1 269.082 0.828 20 50 CCGDMN C[NH+](C)CC(=O)NNC(=O)Nc1cc(C(=O)[O-])ccc1F ZINC001598197319 990806216 /nfs/dbraw/zinc/80/62/16/990806216.db2.gz ZYYIAZOVEJONPF-UHFFFAOYSA-N 0 1 298.274 0.238 20 50 CCGDMN C[C@](O)(C[N@@H+]1C[C@@H]2[C@@H](Br)[C@@H]2C1)C(=O)[O-] ZINC001593396665 995145257 /nfs/dbraw/zinc/14/52/57/995145257.db2.gz SPJNENKADARZPB-SZACMFPPSA-N 0 1 264.119 0.147 20 50 CCGDMN C[NH+](C)CC(=O)NN=Cc1ccc(NC(=O)[O-])nc1 ZINC000828008888 603487146 /nfs/dbraw/zinc/48/71/46/603487146.db2.gz JONXWGIRWQVJFI-UHFFFAOYSA-N 0 1 265.273 0.183 20 50 CCGDMN C[C@H](CBr)C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC001592211841 977263856 /nfs/dbraw/zinc/26/38/56/977263856.db2.gz NNKDERUZOXHPBH-HTQZYQBOSA-N 0 1 266.135 0.803 20 50 CCGDMN C[C@H](CBr)C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC001592211841 977263866 /nfs/dbraw/zinc/26/38/66/977263866.db2.gz NNKDERUZOXHPBH-HTQZYQBOSA-N 0 1 266.135 0.803 20 50 CCGDMN C[C@H](CBr)C[N@@H+]1C[C@H](C(=O)[O-])C[C@H](O)C1 ZINC001592211835 977264356 /nfs/dbraw/zinc/26/43/56/977264356.db2.gz NKDLJXBXXPHLJE-HLTSFMKQSA-N 0 1 280.162 0.785 20 50 CCGDMN C[C@@H](Oc1ccccc1C=NNC(=O)C[NH+](C)C)C(=O)[O-] ZINC001593644996 995968671 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ZINC000042706513 948879882 /nfs/dbraw/zinc/87/98/82/948879882.db2.gz BDTVQZPKMJQROW-MRVPVSSYSA-N 0 1 299.352 0.162 20 50 CCGDMN C[C@@H](CBr)C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC001592211844 977264206 /nfs/dbraw/zinc/26/42/06/977264206.db2.gz NNKDERUZOXHPBH-JGVFFNPUSA-N 0 1 266.135 0.803 20 50 CCGDMN C[C@@H](CBr)C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC001592211844 977264197 /nfs/dbraw/zinc/26/41/97/977264197.db2.gz NNKDERUZOXHPBH-JGVFFNPUSA-N 0 1 266.135 0.803 20 50 CCGDMN CC[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)N(C)C ZINC000825039248 607715475 /nfs/dbraw/zinc/71/54/75/607715475.db2.gz OUHMXFKKMDPOMR-NSHDSACASA-N 0 1 289.343 0.650 20 50 CCGDMN C[C@@H]1CC(=NNC(=O)C(=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC001594197727 998766134 /nfs/dbraw/zinc/76/61/34/998766134.db2.gz ZPLPQXWDHIBBIY-SNVBAGLBSA-N 0 1 275.308 0.838 20 50 CCGDMN C[C@@H]1CC(=NNC(=O)C(=O)[O-])C[N@H+]1Cc1ccccc1 ZINC001594197727 998766139 /nfs/dbraw/zinc/76/61/39/998766139.db2.gz ZPLPQXWDHIBBIY-SNVBAGLBSA-N 0 1 275.308 0.838 20 50 CCGDMN 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O=C([O-])CC[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)C2CC2)C1 ZINC001606128550 973373777 /nfs/dbraw/zinc/37/37/77/973373777.db2.gz MTRPCOROVMRTKO-JTQLQIEISA-N 0 1 297.355 0.121 20 50 CCGDMN O=C([O-])NNC(=O)[C@H]1CC[N@H+](C2CCCCC2)C1 ZINC000832743962 604109531 /nfs/dbraw/zinc/10/95/31/604109531.db2.gz GMEUJBURCQPNFR-VIFPVBQESA-N 0 1 255.318 0.940 20 50 CCGDMN CCCN(C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825301173 607724254 /nfs/dbraw/zinc/72/42/54/607724254.db2.gz JDJBJIXZHWSKBO-UHFFFAOYSA-N 0 1 289.343 0.652 20 50 CCGDMN C[C@@H](C(=O)[O-])n1cccc1C=NNC(=O)C[NH+](C)C ZINC000833408343 605040539 /nfs/dbraw/zinc/04/05/39/605040539.db2.gz SVBKWOAGGNIJBC-VIFPVBQESA-N 0 1 266.301 0.145 20 50 CCGDMN O=C(NNC(=O)c1cc(-c2nn[nH]n2)cs1)NC1CC1 ZINC000823277535 606556504 /nfs/dbraw/zinc/55/65/04/606556504.db2.gz PBCINVKXKOAMLO-UHFFFAOYSA-N 0 1 293.312 0.035 20 50 CCGDMN Cc1cc(=NNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)[nH]cn1 ZINC000826271062 947785460 /nfs/dbraw/zinc/78/54/60/947785460.db2.gz ANYUJHVWJQIIIZ-UHFFFAOYSA-N 0 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CCC(=O)NNC(=O)[C@H](C)[N@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC001594712248 987173884 /nfs/dbraw/zinc/17/38/84/987173884.db2.gz DDMRJTMXGDMVBC-RBZYPMLTSA-N 0 1 297.355 0.262 20 50 CCGDMN C[N@H+]1CCC[C@@H](NC(=O)NN=c2[nH]cccc2C(=O)[O-])C1 ZINC001593781569 954674766 /nfs/dbraw/zinc/67/47/66/954674766.db2.gz TYXUBMCRXUINKV-SECBINFHSA-N 0 1 293.327 0.500 20 50 CCGDMN COC(=O)CC[N@H+](CC(=O)[O-])C[C@@H]1[C@@H](C)[C@@H]1Cl ZINC001593841263 955364587 /nfs/dbraw/zinc/36/45/87/955364587.db2.gz SLIIMMCZKIVLJO-XLDPMVHQSA-N 0 1 263.721 0.809 20 50 CCGDMN CC(C)[N@H+](C)CC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001588911288 962304719 /nfs/dbraw/zinc/30/47/19/962304719.db2.gz CIRBSMJYJSEKGT-UHFFFAOYSA-N 0 1 266.301 0.563 20 50 CCGDMN CC(C)[N@@H+](C)CC(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001588911288 962304741 /nfs/dbraw/zinc/30/47/41/962304741.db2.gz CIRBSMJYJSEKGT-UHFFFAOYSA-N 0 1 266.301 0.563 20 50 CCGDMN C[NH+](C)CC(=O)NNC(=O)c1ccc(NC(=O)[O-])cc1 ZINC000737359893 978399665 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C[C@H]1[C@H](CN2CC[N@@H+](C)C[C@@H](C(=O)[O-])C2)[C@H]1Cl ZINC001594187545 998726257 /nfs/dbraw/zinc/72/62/57/998726257.db2.gz HKMVJDRQAZFNFZ-VLEAKVRGSA-N 0 1 260.765 0.808 20 50 CCGDMN Cc1n[nH]c(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1C ZINC000826233615 607350377 /nfs/dbraw/zinc/35/03/77/607350377.db2.gz OQMDZFWUSULUKQ-UHFFFAOYSA-N 0 1 298.310 0.964 20 50 CCGDMN CC(C)CC(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000820051632 945340128 /nfs/dbraw/zinc/34/01/28/945340128.db2.gz RSQXAFZFMJAWIX-UHFFFAOYSA-N 0 1 294.340 0.735 20 50 CCGDMN C=C(CBr)C[N@H+]1C[C@H](O)C[C@H](C(=O)[O-])C1 ZINC001588605462 983692838 /nfs/dbraw/zinc/69/28/38/983692838.db2.gz IKBSFZAKJOXUSR-DTWKUNHWSA-N 0 1 278.146 0.705 20 50 CCGDMN C[N@@H+]1CCO[C@H](C(=O)NNc2ccccc2C(=O)[O-])C1 ZINC001598623301 994044518 /nfs/dbraw/zinc/04/45/18/994044518.db2.gz DASQZOCDLKNHOU-NSHDSACASA-N 0 1 279.296 0.159 20 50 CCGDMN C[N@H+]1CCO[C@H](C(=O)NNc2ccccc2C(=O)[O-])C1 ZINC001598623301 994044521 /nfs/dbraw/zinc/04/45/21/994044521.db2.gz DASQZOCDLKNHOU-NSHDSACASA-N 0 1 279.296 0.159 20 50 CCGDMN O=C([O-])NCCCC(=O)NN=C1CC[N@H+]2CCC[C@H]12 ZINC000834229391 606007771 /nfs/dbraw/zinc/00/77/71/606007771.db2.gz HAHPPEZUNXPELS-SNVBAGLBSA-N 0 1 268.317 0.375 20 50 CCGDMN C/C(C#N)=C\Cn1c(C)nc(-c2nn[nH]n2)c1C#N ZINC001573558240 946935904 /nfs/dbraw/zinc/93/59/04/946935904.db2.gz GPUOBZCDMQAWKD-XVNBXDOJSA-N 0 1 254.257 0.713 20 50 CCGDMN CCC(=O)NNC(=O)[C@H](C)[N@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000818126141 955385655 /nfs/dbraw/zinc/38/56/55/955385655.db2.gz MQMYHNAETBBBLU-VHSXEESVSA-N 0 1 285.344 0.119 20 50 CCGDMN C[C@@H]1CC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@@H]1C(=O)[O-] ZINC001603427687 973165600 /nfs/dbraw/zinc/16/56/00/973165600.db2.gz ZAQSUGCTWJBKJH-ZJUUUORDSA-N 0 1 299.371 0.223 20 50 CCGDMN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000736402286 978330251 /nfs/dbraw/zinc/33/02/51/978330251.db2.gz RBPVDRPGSLEBNM-GHMZBOCLSA-N 0 1 299.371 0.365 20 50 CCGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC001594712191 987173215 /nfs/dbraw/zinc/17/32/15/987173215.db2.gz AOCSSGUSGZSNIP-BFVZDQMLSA-N 0 1 297.355 0.119 20 50 CCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@H]1CC(=O)[O-] ZINC000833422007 604969428 /nfs/dbraw/zinc/96/94/28/604969428.db2.gz QSOCLITYKYRZGH-VIFPVBQESA-N 0 1 285.344 0.119 20 50 CCGDMN COC(=O)CC[N@H+](CC(=O)[O-])C[C@H]1[C@H](Cl)[C@H]1C ZINC001593841262 955365364 /nfs/dbraw/zinc/36/53/64/955365364.db2.gz SLIIMMCZKIVLJO-VAOFZXAKSA-N 0 1 263.721 0.809 20 50 CCGDMN CC(=O)NCC[N@@H+](C[C@@H]1[C@H](C)[C@@H]1Cl)[C@H](C)C(=O)[O-] ZINC001588513865 958775444 /nfs/dbraw/zinc/77/54/44/958775444.db2.gz XONWYAMUJHWXFY-URPMGSGRSA-N 0 1 276.764 0.771 20 50 CCGDMN C[N@H+]1CC[C@@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])C1 ZINC001604202206 972658104 /nfs/dbraw/zinc/65/81/04/972658104.db2.gz ABMQKIYSQLLPSN-MRVPVSSYSA-N 0 1 264.285 0.175 20 50 CCGDMN C[C@@H]1CC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@H]1C(=O)[O-] ZINC001603427683 973165509 /nfs/dbraw/zinc/16/55/09/973165509.db2.gz ZAQSUGCTWJBKJH-NXEZZACHSA-N 0 1 299.371 0.223 20 50 CCGDMN C=C(CBr)C[N@@H+]1C[C@H](C(=O)[O-])C[C@H](O)C1 ZINC001588605461 983692757 /nfs/dbraw/zinc/69/27/57/983692757.db2.gz IKBSFZAKJOXUSR-BDAKNGLRSA-N 0 1 278.146 0.705 20 50 CCGDMN CC[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)N(C)C ZINC000825039721 607341847 /nfs/dbraw/zinc/34/18/47/607341847.db2.gz VEFGVFCYMKBHIM-NSHDSACASA-N 0 1 289.343 0.650 20 50 CCGDMN CC(=NNC(=O)C[NH+](C)C)[C@H]1CCCCN1C(=O)[O-] ZINC000823527433 604087274 /nfs/dbraw/zinc/08/72/74/604087274.db2.gz JXITVJOAUHPOEU-SNVBAGLBSA-N 0 1 270.333 0.573 20 50 CCGDMN O=C(NNC(=O)C1CC1)c1ccc(-c2nn[nH]n2)s1 ZINC000823273182 946374707 /nfs/dbraw/zinc/37/47/07/946374707.db2.gz HIJWVMBEVOEDJA-UHFFFAOYSA-N 0 1 278.297 0.099 20 50 CCGDMN C[NH+](C)C1(C(=O)NN=c2[nH]cccc2C(=O)[O-])CC1 ZINC001593694058 954059603 /nfs/dbraw/zinc/05/96/03/954059603.db2.gz WNIFUJDYTZJQGM-UHFFFAOYSA-N 0 1 264.285 0.317 20 50 CCGDMN CC(=O)NCC[N@@H+](C[C@@H]1[C@H](C)[C@@H]1Cl)[C@@H](C)C(=O)[O-] ZINC001588513862 958776235 /nfs/dbraw/zinc/77/62/35/958776235.db2.gz XONWYAMUJHWXFY-HLFFCZDVSA-N 0 1 276.764 0.771 20 50 CCGDMN C[C@@H]1C(=NNC(=O)C[NH+](C)C)CC[C@H]1CC(=O)[O-] ZINC001324202388 961029998 /nfs/dbraw/zinc/02/99/98/961029998.db2.gz PNBXHYIWPCIKGQ-IUCAKERBSA-N 0 1 255.318 0.541 20 50 CCGDMN C[C@H]1CC[N@@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@@H]1C(=O)[O-] ZINC001603427685 973165745 /nfs/dbraw/zinc/16/57/45/973165745.db2.gz ZAQSUGCTWJBKJH-UWVGGRQHSA-N 0 1 299.371 0.223 20 50 CCGDMN C[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001598623474 994047608 /nfs/dbraw/zinc/04/76/08/994047608.db2.gz IAXSQGHSEJOIJO-LLVKDONJSA-N 0 1 297.286 0.298 20 50 CCGDMN C[N@H+]1CCO[C@@H](C(=O)NNc2ccc(F)c(C(=O)[O-])c2)C1 ZINC001598623474 994047616 /nfs/dbraw/zinc/04/76/16/994047616.db2.gz IAXSQGHSEJOIJO-LLVKDONJSA-N 0 1 297.286 0.298 20 50 CCGDMN COC(=O)[C@@H]1C[N@@H+](C[C@@H]2[C@H](C)[C@@H]2Cl)C[C@@H]1C(=O)[O-] ZINC001598821827 996336959 /nfs/dbraw/zinc/33/69/59/996336959.db2.gz MNTIVNCNRZSQFY-LRPJSKTQSA-N 0 1 275.732 0.665 20 50 CCGDMN