smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2[C@]2(C1=O)[C@H](C(=O)C[N+]#N)C2(C)C ZINC000585262467 538450193 /nfs/dbraw/zinc/45/01/93/538450193.db2.gz VPZZDVZEUSNJQO-IUODEOHRSA-N 1 0 269.304 1.427 40 10 CDCBRO CCN[N+](CC)=Nn1c(C)nc2ccccc2c1=O ZINC000408822534 528425063 /nfs/dbraw/zinc/42/50/63/528425063.db2.gz NMERJKPJYMWPRV-UHFFFAOYSA-N 1 0 260.321 1.477 40 10 CDCBRO CCOC(=O)C1(c2ccc(O)c(O)c2)CC[NH+](C)CC1 ZINC000001577605 390138947 /nfs/dbraw/zinc/13/89/47/390138947.db2.gz FSXDAUOXFVZQSB-UHFFFAOYSA-N 1 0 279.336 1.624 40 10 CDCBRO CC(C)(C)c1ccc(O)c(C[NH+](CCO)CCO)c1 ZINC000001706337 278560646 /nfs/dbraw/zinc/56/06/46/278560646.db2.gz KUSJOXZZOOOPOD-UHFFFAOYSA-N 1 0 267.369 1.476 40 10 CDCBRO CCCn1ccc(C[NH2+]Cc2ccc(O)cc2O)n1 ZINC000256054044 190005195 /nfs/dbraw/zinc/00/51/95/190005195.db2.gz USWQLSWRYSQYHN-UHFFFAOYSA-N 1 0 261.325 1.994 40 10 CDCBRO COc1ccc(N2CC[NH2+][C@H](C(=O)NC3CCC3)C2)cc1 ZINC000257330451 362587079 /nfs/dbraw/zinc/58/70/79/362587079.db2.gz XOMKSEGWSIYGCX-HNNXBMFYSA-N 1 0 289.379 1.142 40 10 CDCBRO CCC[N@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000038084944 174096329 /nfs/dbraw/zinc/09/63/29/174096329.db2.gz GZZFNCOIEWPSGB-AWEZNQCLSA-N 1 0 282.409 1.668 40 10 CDCBRO COc1cc(C(=O)C[N+]#N)c([N+](=O)[O-])c(OC)c1OC ZINC000005542265 538158049 /nfs/dbraw/zinc/15/80/49/538158049.db2.gz VVNGWNRTRYOWBC-UHFFFAOYSA-N 1 0 281.224 1.104 40 10 CDCBRO CN1c2ccccc2[C@]2(C1=O)[C@@H](C(=O)C[N+]#N)C2(C)C ZINC000585262468 342250036 /nfs/dbraw/zinc/25/00/36/342250036.db2.gz VPZZDVZEUSNJQO-SWLSCSKDSA-N 1 0 269.304 1.427 40 10 CDCBRO COc1ccc(N2CCOC[C@]3(CCC[NH2+]C3)C2)cc1 ZINC000306126230 374967162 /nfs/dbraw/zinc/96/71/62/374967162.db2.gz DQCFCIZBMXGIJW-INIZCTEOSA-N 1 0 276.380 1.902 40 10 CDCBRO C[NH+](C)Cc1cc(C[NH+](C)C)c(O)c(C(=O)[O-])c1 ZINC000001670761 355946298 /nfs/dbraw/zinc/94/62/98/355946298.db2.gz QJVOCMXGFXCCBF-UHFFFAOYSA-N 1 0 252.314 1.214 40 10 CDCBRO C[C@H]([NH2+]CCN1CCCC1)[C@H](O)c1ccc(O)c(O)c1 ZINC000019366105 356482396 /nfs/dbraw/zinc/48/23/96/356482396.db2.gz AGOCJJVCWGCOLV-NHYWBVRUSA-N 1 0 280.368 1.205 40 10 CDCBRO C[N@@H+]1C[C@@H]2CN(Cc3ccccc3O)CCN2C(C)(C)C1 ZINC000253406914 373699970 /nfs/dbraw/zinc/69/99/70/373699970.db2.gz VGDDWBSJXDMIFW-OAHLLOKOSA-N 1 0 289.423 1.602 40 10 biogenic,in-vitro CDCBRO Nc1ccc(N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000011756048 360279666 /nfs/dbraw/zinc/27/96/66/360279666.db2.gz PJKUCJAXOWTHSZ-HNNXBMFYSA-N 1 0 261.369 1.570 40 10 CDCBRO C[C@@H]([NH2+]CCN1CCCC1)[C@H](O)c1ccc(O)c(O)c1 ZINC000019366106 356483366 /nfs/dbraw/zinc/48/33/66/356483366.db2.gz AGOCJJVCWGCOLV-ABAIWWIYSA-N 1 0 280.368 1.205 40 10 CDCBRO CCCN[N+](CCC)=NN1C(=O)c2ccccc2C1=O ZINC000408822347 363534695 /nfs/dbraw/zinc/53/46/95/363534695.db2.gz LVXIPPRKGQSMRP-UHFFFAOYSA-N 1 0 275.332 1.987 40 10 CDCBRO COc1cc2c(c(O)c1OC)[C@@H](C)[N@H+](C)C[C@H]2O ZINC000003847418 356011110 /nfs/dbraw/zinc/01/11/10/356011110.db2.gz PNXVZPCYRRIPLQ-VXNVDRBHSA-N 1 0 253.298 1.449 40 10 CDCBRO CCN(CC)c1ccc(CNCC[NH2+]C[C@@H](C)O)cc1 ZINC000022074877 171351961 /nfs/dbraw/zinc/35/19/61/171351961.db2.gz PHPNXUTYWFDJON-CQSZACIVSA-N 1 0 279.428 1.593 40 10 CDCBRO C[C@@H]([NH2+]CCN1CCCC1)[C@@H](O)c1ccc(O)c(O)c1 ZINC000019366109 356483335 /nfs/dbraw/zinc/48/33/35/356483335.db2.gz AGOCJJVCWGCOLV-IAQYHMDHSA-N 1 0 280.368 1.205 40 10 CDCBRO CCOC(=O)C1CCN(c2ccc(C[NH3+])cc2)CC1 ZINC000044249361 358855987 /nfs/dbraw/zinc/85/59/87/358855987.db2.gz WBYVPWGQUZNKON-UHFFFAOYSA-N 1 0 262.353 1.925 40 10 CDCBRO CCCn1cc(C[NH2+]Cc2ccc(O)cc2O)cn1 ZINC000256054769 190005656 /nfs/dbraw/zinc/00/56/56/190005656.db2.gz XRIYXMHIIPFWFT-UHFFFAOYSA-N 1 0 261.325 1.994 40 10 CDCBRO C[NH+]1CCN(c2ccc(CNC(=O)C3CC3)cc2)CC1 ZINC000049740609 260205516 /nfs/dbraw/zinc/20/55/16/260205516.db2.gz VZWXFIXPVZEJGK-UHFFFAOYSA-N 1 0 273.380 1.465 40 10 CDCBRO CCC(C)(C)c1ccc(O)c(C[NH+](CCO)CCO)c1 ZINC000001724238 355949857 /nfs/dbraw/zinc/94/98/57/355949857.db2.gz GCNCJCNOXNKNHR-UHFFFAOYSA-N 1 0 281.396 1.866 40 10 CDCBRO CC(C)C[N@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575419898 364819587 /nfs/dbraw/zinc/81/95/87/364819587.db2.gz AHWWAIRNUSPCDS-OAHLLOKOSA-N 1 0 296.436 1.914 40 10 CDCBRO COc1cc2c(c(O)c1OC)[C@H](C)[N@H+](C)C[C@@H]2O ZINC000003847421 356011320 /nfs/dbraw/zinc/01/13/20/356011320.db2.gz PNXVZPCYRRIPLQ-CBAPKCEASA-N 1 0 253.298 1.449 40 10 CDCBRO CC[NH+]1CCN(c2ccc(OC)cc2[N+](=O)[O-])CC1 ZINC000045886054 391673677 /nfs/dbraw/zinc/67/36/77/391673677.db2.gz RUUXPCRLSSLETJ-UHFFFAOYSA-N 1 0 265.313 1.745 40 10 CDCBRO CC(C)C[N@H+](Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575419897 364819097 /nfs/dbraw/zinc/81/90/97/364819097.db2.gz AHWWAIRNUSPCDS-HNNXBMFYSA-N 1 0 296.436 1.914 40 10 CDCBRO COc1cc2c(c(O)c1OC)[C@H](C)[N@H+](C)C[C@H]2O ZINC000003847419 356011007 /nfs/dbraw/zinc/01/10/07/356011007.db2.gz PNXVZPCYRRIPLQ-IONNQARKSA-N 1 0 253.298 1.449 40 10 CDCBRO COc1ccc(N2CC[C@H](OCCC[NH3+])C2)cc1 ZINC000096528386 390538399 /nfs/dbraw/zinc/53/83/99/390538399.db2.gz AEPBYSMFCKHYFD-AWEZNQCLSA-N 1 0 250.342 1.639 40 10 CDCBRO COc1cc(C(=O)C[N+]#N)cc(OC)c1OC(C)=O ZINC000004995043 538155972 /nfs/dbraw/zinc/15/59/72/538155972.db2.gz PFFHXBILYQGWLQ-UHFFFAOYSA-N 1 0 264.237 1.112 40 10 CDCBRO COc1ccc(N2CC[NH2+][C@@H](C(=O)NC3CCC3)C2)cc1 ZINC000257330452 362587044 /nfs/dbraw/zinc/58/70/44/362587044.db2.gz XOMKSEGWSIYGCX-OAHLLOKOSA-N 1 0 289.379 1.142 40 10 CDCBRO CCN(CC)c1ccc(CNCC[NH2+]C[C@H](C)O)cc1 ZINC000022074879 262344274 /nfs/dbraw/zinc/34/42/74/262344274.db2.gz PHPNXUTYWFDJON-AWEZNQCLSA-N 1 0 279.428 1.593 40 10 CDCBRO Oc1ccc(C[NH2+]Cc2cnn(CCF)c2)c(O)c1 ZINC000256052652 526345464 /nfs/dbraw/zinc/34/54/64/526345464.db2.gz ODRLFOLGSLIUOR-UHFFFAOYSA-N 1 0 265.288 1.554 40 10 CDCBRO CCn1cc(C[NH2+]Cc2ccc(O)cc2O)c(C)n1 ZINC000020352573 171156933 /nfs/dbraw/zinc/15/69/33/171156933.db2.gz ZQILFONGECLDCH-UHFFFAOYSA-N 1 0 261.325 1.912 40 10 CDCBRO CCCn1nccc1C[NH2+]Cc1ccc(O)cc1O ZINC000256054256 190005775 /nfs/dbraw/zinc/00/57/75/190005775.db2.gz VPUVNWOQJULMMH-UHFFFAOYSA-N 1 0 261.325 1.994 40 10 CDCBRO CCC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740606 326975408 /nfs/dbraw/zinc/97/54/08/326975408.db2.gz ZYXIAKHSGARDBH-UHFFFAOYSA-N 1 0 261.369 1.465 40 10 CDCBRO COc1ccc(N2CC[C@@H](OCCC[NH3+])C2)cc1 ZINC000096528388 390538994 /nfs/dbraw/zinc/53/89/94/390538994.db2.gz AEPBYSMFCKHYFD-CQSZACIVSA-N 1 0 250.342 1.639 40 10 CDCBRO Cn1cc(CN2CCN(c3ccc(C[NH3+])cc3)CC2)cn1 ZINC000020352246 356538330 /nfs/dbraw/zinc/53/83/30/356538330.db2.gz ZNNXSXIBIKVRTJ-UHFFFAOYSA-N 1 0 285.395 1.201 40 10 CDCBRO Cn1ccnc1-c1nccnc1[C@H]1CCC[N@H+](CCO)C1 ZINC000257338041 190036626 /nfs/dbraw/zinc/03/66/26/190036626.db2.gz YVNPKVFEOLXXAI-LBPRGKRZSA-N 1 0 287.367 1.049 40 10 CDCBRO Oc1ccc(C[NH2+]Cc2ccnn2C(F)F)c(O)c1 ZINC000256052315 526345624 /nfs/dbraw/zinc/34/56/24/526345624.db2.gz MVAZGOPIWUPNEL-UHFFFAOYSA-N 1 0 269.251 1.979 40 10 CDCBRO C[C@H]([NH2+]CCN1CCCC1)[C@@H](O)c1ccc(O)c(O)c1 ZINC000019366108 356483209 /nfs/dbraw/zinc/48/32/09/356483209.db2.gz AGOCJJVCWGCOLV-XHDPSFHLSA-N 1 0 280.368 1.205 40 10 CDCBRO CC1=NN(c2cccc(C)c2)C(=O)/C1=C\N1CC[NH+](C)CC1 ZINC000408528981 355954766 /nfs/dbraw/zinc/95/47/66/355954766.db2.gz GPDAYKSGHJZDFO-VBKFSLOCSA-N 1 0 298.390 1.849 40 10 CDCBRO CC(C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740608 260205586 /nfs/dbraw/zinc/20/55/86/260205586.db2.gz GTRRLCUUEZTCQO-UHFFFAOYSA-N 1 0 275.396 1.711 40 10 CDCBRO COc1cc2c(c(O)c1OC)[C@@H](C)[N@H+](C)C[C@@H]2O ZINC000003847420 356011343 /nfs/dbraw/zinc/01/13/43/356011343.db2.gz PNXVZPCYRRIPLQ-APPZFPTMSA-N 1 0 253.298 1.449 40 10 CDCBRO Oc1ccc(O)c([C@H]2[NH2+]CCc3cc(O)c(O)cc32)c1 ZINC000016385588 373172585 /nfs/dbraw/zinc/17/25/85/373172585.db2.gz UCQLTDVDMQFCOR-HNNXBMFYSA-N 1 0 273.288 1.744 40 10 CDCBRO CC(=O)c1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1 ZINC000001580572 390139310 /nfs/dbraw/zinc/13/93/10/390139310.db2.gz QCMQXRYBBDABGU-UHFFFAOYSA-N 1 0 250.342 1.718 40 10 CDCBRO Cn1ccnc1-c1nccnc1[C@@H]1CCC[N@H+](CCO)C1 ZINC000257338040 190036444 /nfs/dbraw/zinc/03/64/44/190036444.db2.gz YVNPKVFEOLXXAI-GFCCVEGCSA-N 1 0 287.367 1.049 40 10 CDCBRO [NH2+]=C1SCCN1CC(=O)c1ccc(O)c(O)c1 ZINC000005749394 170136677 /nfs/dbraw/zinc/13/66/77/170136677.db2.gz CWFYNLZIQFUZPL-UHFFFAOYSA-N 1 0 252.295 1.264 40 10 CDCBRO COc1ccc(C(=O)C[N+]#N)cc1Br ZINC000016226586 538218185 /nfs/dbraw/zinc/21/81/85/538218185.db2.gz LLRFUZRIIQJVHJ-UHFFFAOYSA-N 1 0 255.071 1.941 40 10 CDCBRO CC[C@H](C)c1ccc(O)c(C[NH+](CCO)CCO)c1 ZINC000005599316 170117992 /nfs/dbraw/zinc/11/79/92/170117992.db2.gz HWINAWZWEFQOOV-LBPRGKRZSA-N 1 0 267.369 1.692 40 10 CDCBRO CCCNC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740678 260205502 /nfs/dbraw/zinc/20/55/02/260205502.db2.gz HZFWAQXAVOOJCC-UHFFFAOYSA-N 1 0 290.411 1.648 40 10 CDCBRO COc1cccc([C@H]2NNC3=C(CCCC3)[N+]2=O)c1O ZINC000017110365 356453866 /nfs/dbraw/zinc/45/38/66/356453866.db2.gz WWWFMUAKJGBAEA-AWEZNQCLSA-N 1 0 275.308 1.884 40 10 CDCBRO CO[C@@H]1CO[C@@H]2[C@@H]([NH2+]Cc3ccc(N(C)C)cc3)CO[C@H]12 ZINC000003841812 373297361 /nfs/dbraw/zinc/29/73/61/373297361.db2.gz HBPCBPODOLARSO-ZJIFWQFVSA-N 1 0 292.379 1.023 40 10 biogenic,in-vitro CDCBRO CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000169432951 539082339 /nfs/dbraw/zinc/08/23/39/539082339.db2.gz XNGHBTCJCONBSA-MRVPVSSYSA-N 1 0 273.358 1.503 40 10 CDCBRO CC[N@H+](Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575422804 364836990 /nfs/dbraw/zinc/83/69/90/364836990.db2.gz WNNDXAZNSIMXIM-CQSZACIVSA-N 1 0 282.409 1.668 40 10 CDCBRO CN1CC[NH+](Cc2ccc3cccnc3c2O)CC1 ZINC000019791719 374792058 /nfs/dbraw/zinc/79/20/58/374792058.db2.gz SWOPEPLRMZXGPF-UHFFFAOYSA-N 1 0 257.337 1.688 40 10 CDCBRO Oc1ccc(O)c([C@@H]2[NH2+]CCc3cc(O)c(O)cc32)c1 ZINC000016385585 326850096 /nfs/dbraw/zinc/85/00/96/326850096.db2.gz UCQLTDVDMQFCOR-OAHLLOKOSA-N 1 0 273.288 1.744 40 10 CDCBRO COc1ccc(N2CC[N+](C)(C)CC2)c(OC)c1OC ZINC000001604294 355941233 /nfs/dbraw/zinc/94/12/33/355941233.db2.gz PLXGGBKYBLUMRV-UHFFFAOYSA-N 1 0 281.376 1.609 40 10 CDCBRO Oc1ccc(C[NH2+]Cc2ccnn2CCF)c(O)c1 ZINC000256055007 190005490 /nfs/dbraw/zinc/00/54/90/190005490.db2.gz YTUGUSBVUWZVPK-UHFFFAOYSA-N 1 0 265.288 1.554 40 10 CDCBRO Cc1nn(C)c(C)c1C[NH+]1CCN(c2ccc(N)cc2)CC1 ZINC000012394782 356680520 /nfs/dbraw/zinc/68/05/20/356680520.db2.gz WMKWSQQRVXFWEW-UHFFFAOYSA-N 1 0 299.422 1.941 40 10 CDCBRO CSCCOC(=O)C([N+]#N)c1ccc([N+](=O)[O-])cc1 ZINC000005813096 538158636 /nfs/dbraw/zinc/15/86/36/538158636.db2.gz HCIJTRLMNYCNDZ-UHFFFAOYSA-N 1 0 281.293 1.520 40 10 CDCBRO Oc1ccc(C[NH2+]Cc2ccn(C(F)F)n2)c(O)c1 ZINC000256053316 190004932 /nfs/dbraw/zinc/00/49/32/190004932.db2.gz QYSJPUGEGNIZLO-UHFFFAOYSA-N 1 0 269.251 1.979 40 10 CDCBRO Cc1cc(N2CCOCC2)ccc1C[N@@H+]1CC[C@@H](CO)C1 ZINC000019570619 356492616 /nfs/dbraw/zinc/49/26/16/356492616.db2.gz MTINURKKHJNOOI-OAHLLOKOSA-N 1 0 290.407 1.646 40 10 CDCBRO Cc1cc(C[NH2+][C@H]2CCCNC2=O)ccc1N1CCCC1 ZINC000019570894 356492505 /nfs/dbraw/zinc/49/25/05/356492505.db2.gz MGXZAVHUGBYFLJ-HNNXBMFYSA-N 1 0 287.407 1.963 40 10 CDCBRO CN1c2ccccc2[C@@]2(C1=O)[C@H](C(=O)C[N+]#N)C2(C)C ZINC000585262466 538450224 /nfs/dbraw/zinc/45/02/24/538450224.db2.gz VPZZDVZEUSNJQO-DOMZBBRYSA-N 1 0 269.304 1.427 40 10 CDCBRO [NH3+]Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1 ZINC000020266058 356534046 /nfs/dbraw/zinc/53/40/46/356534046.db2.gz UYTJIODCERHWIC-UHFFFAOYSA-N 1 0 282.391 1.863 40 10 CDCBRO Cc1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccccc1O)C2 ZINC000072373667 176385155 /nfs/dbraw/zinc/38/51/55/176385155.db2.gz JRZPYBLQDHMKSS-UHFFFAOYSA-N 1 0 271.320 1.342 40 10 CDCBRO Cc1cc(C[NH2+][C@@H]2CCCNC2=O)ccc1N1CCCC1 ZINC000019570891 356492317 /nfs/dbraw/zinc/49/23/17/356492317.db2.gz MGXZAVHUGBYFLJ-OAHLLOKOSA-N 1 0 287.407 1.963 40 10 CDCBRO CN(C)C(=O)[C@H]1CCCN(c2ccc(C[NH3+])cc2)C1 ZINC000242425600 393064489 /nfs/dbraw/zinc/06/44/89/393064489.db2.gz BQEQKNWFQTYMKC-ZDUSSCGKSA-N 1 0 261.369 1.450 40 10 CDCBRO Oc1ccc(C[NH2+]Cc2ccn(CCF)n2)c(O)c1 ZINC000256050602 526344695 /nfs/dbraw/zinc/34/46/95/526344695.db2.gz FRTZXCUADXBCRB-UHFFFAOYSA-N 1 0 265.288 1.554 40 10 CDCBRO COc1ccc(N2CCC[C@@]3(C[NH2+]CCO3)C2)cc1 ZINC000096226301 277909032 /nfs/dbraw/zinc/90/90/32/277909032.db2.gz QRLUHUXWEZEQQS-OAHLLOKOSA-N 1 0 262.353 1.654 40 10 CDCBRO Nc1ccc(N2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000011756049 360279395 /nfs/dbraw/zinc/27/93/95/360279395.db2.gz PJKUCJAXOWTHSZ-OAHLLOKOSA-N 1 0 261.369 1.570 40 10 CDCBRO COc1ccc(N2CCN(C3CC[NH2+]CC3)CC2)cc1 ZINC000013534092 366477177 /nfs/dbraw/zinc/47/71/77/366477177.db2.gz OXNSCRNFYBZISX-UHFFFAOYSA-N 1 0 275.396 1.569 40 10 CDCBRO Cc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(N(C)C)cc1)CC2 ZINC000012117853 356287874 /nfs/dbraw/zinc/28/78/74/356287874.db2.gz HBEBONJSOODRHH-UHFFFAOYSA-N 1 0 298.390 1.703 40 10 CDCBRO CC[N@H+](Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575422799 364838050 /nfs/dbraw/zinc/83/80/50/364838050.db2.gz WNNDXAZNSIMXIM-AWEZNQCLSA-N 1 0 282.409 1.668 40 10 CDCBRO CC[C@@H](C)c1ccc(O)c(C[NH+](CCO)CCO)c1 ZINC000001701322 355947711 /nfs/dbraw/zinc/94/77/11/355947711.db2.gz HWINAWZWEFQOOV-GFCCVEGCSA-N 1 0 267.369 1.692 40 10 CDCBRO COc1ccc(N2CCC[C@]3(C[NH2+]CCO3)C2)cc1 ZINC000096226300 295156178 /nfs/dbraw/zinc/15/61/78/295156178.db2.gz QRLUHUXWEZEQQS-HNNXBMFYSA-N 1 0 262.353 1.654 40 10 CDCBRO Cc1cc(N2CCOCC2)ccc1C[N@@H+]1CC[C@H](CO)C1 ZINC000019570622 356492041 /nfs/dbraw/zinc/49/20/41/356492041.db2.gz MTINURKKHJNOOI-HNNXBMFYSA-N 1 0 290.407 1.646 40 10 CDCBRO CN(C)C(=O)[C@@H]1CCCN(c2ccc(C[NH3+])cc2)C1 ZINC000242425599 256699078 /nfs/dbraw/zinc/69/90/78/256699078.db2.gz BQEQKNWFQTYMKC-CYBMUJFWSA-N 1 0 261.369 1.450 40 10 CDCBRO CN1c2ccccc2[C@@]2(C1=O)[C@@H](C(=O)C[N+]#N)C2(C)C ZINC000585262469 342250161 /nfs/dbraw/zinc/25/01/61/342250161.db2.gz VPZZDVZEUSNJQO-WFASDCNBSA-N 1 0 269.304 1.427 40 10 CDCBRO CCN[N+](CC)=Nn1c(CC)nc2ccccc2c1=O ZINC000408720364 356111099 /nfs/dbraw/zinc/11/10/99/356111099.db2.gz LZOPFZVTILALAI-UHFFFAOYSA-N 1 0 274.348 1.731 40 10 CDCBRO C[NH+](C)Cc1cc(C[NH3+])cc(Br)c1[O-] ZINC000225723471 333182286 /nfs/dbraw/zinc/18/22/86/333182286.db2.gz SGBCMVGIXYQMIH-UHFFFAOYSA-N 1 0 259.147 1.675 40 10 CDCBRO COc1ccc(N2CCOC[C@@]3(CCC[NH2+]C3)C2)cc1 ZINC000306126231 524441470 /nfs/dbraw/zinc/44/14/70/524441470.db2.gz DQCFCIZBMXGIJW-MRXNPFEDSA-N 1 0 276.380 1.902 40 10 CDCBRO Oc1ccc(C[NH2+]Cc2ccn(CC(F)F)n2)c(O)c1 ZINC000256052083 526344491 /nfs/dbraw/zinc/34/44/91/526344491.db2.gz LWHDCUULWYMLSR-UHFFFAOYSA-N 1 0 283.278 1.849 40 10 CDCBRO COc1cccc([C@@H]2NNC3=C(CCCC3)[N+]2=O)c1O ZINC000005640803 170123036 /nfs/dbraw/zinc/12/30/36/170123036.db2.gz WWWFMUAKJGBAEA-CQSZACIVSA-N 1 0 275.308 1.884 40 10 CDCBRO CCC[N@H+](Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000038084943 174096181 /nfs/dbraw/zinc/09/61/81/174096181.db2.gz GZZFNCOIEWPSGB-CQSZACIVSA-N 1 0 282.409 1.668 40 10 CDCBRO CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000104840611 186027913 /nfs/dbraw/zinc/02/79/13/186027913.db2.gz XNGHBTCJCONBSA-QMMMGPOBSA-N 1 0 273.358 1.503 40 10 CDCBRO [NH3+]Cc1ccc(N2CCN(Cc3cccnc3)CC2)cc1 ZINC000020266061 356533790 /nfs/dbraw/zinc/53/37/90/356533790.db2.gz ATIKETOTCKBLID-UHFFFAOYSA-N 1 0 282.391 1.863 40 10 CDCBRO COC(=O)c1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1 ZINC000001718252 355949741 /nfs/dbraw/zinc/94/97/41/355949741.db2.gz HZNKHVGSPASMLZ-UHFFFAOYSA-N 1 0 266.341 1.302 40 10 CDCBRO CO[C@H]1COCC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000077265953 177247265 /nfs/dbraw/zinc/24/72/65/177247265.db2.gz OXNOEALLEQMROO-OAHLLOKOSA-N 1 0 264.369 1.600 40 10 biogenic,in-vitro CDCBRO