smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@H+]1CC[C@H]2[C@@H]1CCN2Cc1csc(C)n1 ZINC000096038555 185069710 /nfs/dbraw/zinc/06/97/10/185069710.db2.gz UXQHISHGUXQOLY-KBPBESRZSA-N 1 0 263.410 2.286 40 30 CEEBRO C=CCO[C@@H]1C[N@@H+](Cc2cccc(C)n2)[C@@H]2CCCO[C@H]12 ZINC000096042355 185070559 /nfs/dbraw/zinc/07/05/59/185070559.db2.gz FMANAYBBOQNULC-ZACQAIPSSA-N 1 0 288.391 2.324 40 30 CEEBRO COC[C@@H]1CC[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000107204762 186162525 /nfs/dbraw/zinc/16/25/25/186162525.db2.gz LYZFZVHZDKLENZ-ULQDDVLXSA-N 1 0 286.375 2.327 40 30 CEEBRO CCCC[NH+](CC#CCOC[C@@H](C)O)CCCC ZINC000003040295 361261383 /nfs/dbraw/zinc/26/13/83/361261383.db2.gz SIRYGRBTKSKBMK-OAHLLOKOSA-N 1 0 255.402 2.289 40 30 CEEBRO C=CCOc1c(OC)cc(C[C@@H](C)[NH3+])cc1OC ZINC000027213501 361649626 /nfs/dbraw/zinc/64/96/26/361649626.db2.gz ROINMNZLTKSBPR-SNVBAGLBSA-N 1 0 251.326 2.158 40 30 CEEBRO O=C1C=C2N[C@@H]3CCCC[C@H]3[NH+]=C2c2ccccc21 ZINC000104346568 364694566 /nfs/dbraw/zinc/69/45/66/364694566.db2.gz WXTYARJDSLUQQW-CHWSQXEVSA-N 1 0 252.317 2.470 40 30 CEEBRO [NH2+]=C(Cc1ccccc1)NOC(=O)c1ccc(F)cc1 ZINC000226102598 370329447 /nfs/dbraw/zinc/32/94/47/370329447.db2.gz VIGIEGPCTQVOHF-UHFFFAOYSA-N 1 0 272.279 2.497 40 30 CEEBRO CC[NH+](CC)[C@@H]1CS(=O)(=O)OC(c2ccccc2)=C1C ZINC000031769467 284784804 /nfs/dbraw/zinc/78/48/04/284784804.db2.gz POTCMTXCDHWWIS-CQSZACIVSA-N 1 0 295.404 2.488 40 30 CEEBRO C#C[C@]1(O)CCCC[C@H]1[NH2+]CCc1ccc(OC)cc1 ZINC000226097760 394470329 /nfs/dbraw/zinc/47/03/29/394470329.db2.gz LPGXTJJLCKXELC-SJORKVTESA-N 1 0 273.376 2.134 40 30 CEEBRO C=CCOC(=O)c1ccc[n+](Cc2ccccc2)c1 ZINC000004903988 170039150 /nfs/dbraw/zinc/03/91/50/170039150.db2.gz ZMHPDNUPWCDGDX-UHFFFAOYSA-N 1 0 254.309 2.365 40 30 CEEBRO C[N@@H+]1CCN(c2ncccc2C#N)[C@H](c2ccccc2)C1 ZINC000034679281 290059676 /nfs/dbraw/zinc/05/96/76/290059676.db2.gz DHUHYBBSQWQGSN-INIZCTEOSA-N 1 0 278.359 2.446 40 30 in-vitro CEEBRO CCNC(=O)c1sc([C@H]2CCC[NH2+]C2)nc1C ZINC000328579451 566896350 /nfs/dbraw/zinc/89/63/50/566896350.db2.gz JKQIWETYBZNOCX-VIFPVBQESA-N 1 0 253.371 2.243 40 30 CEEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cccnc1)C2 ZINC000096048217 185072371 /nfs/dbraw/zinc/07/23/71/185072371.db2.gz JVQNAVIHTRPEGN-DLBZAZTESA-N 1 0 288.391 2.408 40 30 CEEBRO NC(=O)COc1ccc(/C=[NH+]/Cc2ccccc2)cc1 ZINC000199307887 539279099 /nfs/dbraw/zinc/27/90/99/539279099.db2.gz XPSKMBMDGGDMJW-WOJGMQOQSA-N 1 0 268.316 2.170 40 30 CEEBRO COc1ccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)cc1 ZINC000001581520 361210103 /nfs/dbraw/zinc/21/01/03/361210103.db2.gz ABAQDPTUBKTTAD-DHZHZOJOSA-N 1 0 290.407 2.017 40 30 CEEBRO CC(=O)/C(=C/c1ccc(F)cc1)C(=O)CC[NH+](C)C ZINC000001585817 361210209 /nfs/dbraw/zinc/21/02/09/361210209.db2.gz ANTJORVJBMIGPI-UVTDQMKNSA-N 1 0 263.312 2.319 40 30 CEEBRO CN(C)/C=[NH+]\c1c(C#N)c(CC#N)nn1-c1ccccc1 ZINC000016999905 361500982 /nfs/dbraw/zinc/50/09/82/361500982.db2.gz DPYQUWGGLAXABI-WQRHYEAKSA-N 1 0 278.319 2.031 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(OC)c1 ZINC000096184369 364406713 /nfs/dbraw/zinc/40/67/13/364406713.db2.gz BORVAVXMKCAOAE-JKSUJKDBSA-N 1 0 286.375 2.170 40 30 CEEBRO C=CCO[C@@H]1CC[N@H+]([C@@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200157 364408982 /nfs/dbraw/zinc/40/89/82/364408982.db2.gz KZYYQSJIOGPBRI-IXDOHACOSA-N 1 0 288.391 2.059 40 30 CEEBRO C=CCN1C(=O)CCC12CC[NH+](Cc1cccn1C)CC2 ZINC000096228080 364414534 /nfs/dbraw/zinc/41/45/34/364414534.db2.gz IEPVMBNNSMDHMP-UHFFFAOYSA-N 1 0 287.407 2.168 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[N@H+]1CCCC[C@@H]1C ZINC000035074984 394493823 /nfs/dbraw/zinc/49/38/23/394493823.db2.gz IMVACYFJLOJCNW-KBPBESRZSA-N 1 0 253.386 2.040 40 30 CEEBRO N#C[C@@H]1CCC[C@H]([NH2+][C@H]2c3ccccc3C[C@H]2O)C1 ZINC000185883078 327849317 /nfs/dbraw/zinc/84/93/17/327849317.db2.gz FOWXPBCKEJPSNW-JMGFVUJMSA-N 1 0 256.349 2.317 40 30 CEEBRO C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1 ZINC000004902517 361328632 /nfs/dbraw/zinc/32/86/32/361328632.db2.gz WPQUZUFEAYSXQP-NSHDSACASA-O 1 0 272.284 2.082 40 30 CEEBRO C[C@@H]1C[C@](O)(C#CCN(C)c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000012437319 361385435 /nfs/dbraw/zinc/38/54/35/361385435.db2.gz GDXDUROGMQXTIE-LZLYRXPVSA-N 1 0 286.419 2.217 40 30 CEEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 ZINC000096184327 364407621 /nfs/dbraw/zinc/40/76/21/364407621.db2.gz BMIJSFCEJQUWQV-LSDHHAIUSA-N 1 0 286.375 2.250 40 30 CEEBRO CO[C@H]1COC2(C1)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000096158775 364403434 /nfs/dbraw/zinc/40/34/34/364403434.db2.gz WUIHMGFLLWGIAT-MRXNPFEDSA-N 1 0 286.375 2.328 40 30 CEEBRO C=CCO[C@H]1CC[N@H+]([C@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200541 364410213 /nfs/dbraw/zinc/41/02/13/364410213.db2.gz KZYYQSJIOGPBRI-ULQDDVLXSA-N 1 0 288.391 2.059 40 30 CEEBRO NC(=O)COc1ccc(/C=[NH+]\C2CCCCC2)cc1 ZINC000408965663 375518719 /nfs/dbraw/zinc/51/87/19/375518719.db2.gz WYWRAEIIDQSOOM-YVLHZVERSA-N 1 0 260.337 2.302 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1[C@H](C)CCC[C@H]1C ZINC000028295190 256797983 /nfs/dbraw/zinc/79/79/83/256797983.db2.gz MOTGQRKAMWOHKT-RBSFLKMASA-N 1 0 267.413 2.429 40 30 CEEBRO N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@H+](CC4CC4)C3)C2)n1 ZINC000096047698 185072667 /nfs/dbraw/zinc/07/26/67/185072667.db2.gz NERRUHJNKBRYPI-WBVHZDCISA-N 1 0 298.390 2.009 40 30 CEEBRO C[C@@H]([NH3+])[C@H](Cc1cccc(C#N)c1)C(=O)OC(C)(C)C ZINC000069593733 362982597 /nfs/dbraw/zinc/98/25/97/362982597.db2.gz ITQUSVHWSNXRKD-RISCZKNCSA-N 1 0 274.364 2.406 40 30 CEEBRO COC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000002290834 291168546 /nfs/dbraw/zinc/16/85/46/291168546.db2.gz KQFMSEDFMUSEJD-GRDNDAEWSA-N 1 0 298.447 2.467 40 30 CEEBRO COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1 ZINC000004129530 361301600 /nfs/dbraw/zinc/30/16/00/361301600.db2.gz DVFCDDKDRROKJV-UHFFFAOYSA-O 1 0 277.731 2.275 40 30 CEEBRO N#Cc1ccc(N2CC[NH+](Cc3ccccc3)CC2)c(N)c1 ZINC000098149338 364535348 /nfs/dbraw/zinc/53/53/48/364535348.db2.gz XCLRRIXPHWPEEQ-UHFFFAOYSA-N 1 0 292.386 2.463 40 30 CEEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)CC[N@@H+]2C1 ZINC000096249533 394678283 /nfs/dbraw/zinc/67/82/83/394678283.db2.gz FCMVZQFNKRKTMF-GOEBONIOSA-N 1 0 276.380 2.049 40 30 CEEBRO O=[N+]([O-])c1ccc(O/N=C2\C[NH+]3CCC2CC3)cc1 ZINC000012374656 170481133 /nfs/dbraw/zinc/48/11/33/170481133.db2.gz BQAFRSHCCMFZNZ-BUHFOSPRSA-N 1 0 261.281 2.055 40 30 CEEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3ccsc3)CC[N@@H+]2C1 ZINC000096054968 185076498 /nfs/dbraw/zinc/07/64/98/185076498.db2.gz NAKFFNJBZIGNJP-HUUCEWRRSA-N 1 0 278.421 2.209 40 30 CEEBRO CCCCCCOc1ccc(C=NNC(N)=[NH2+])cc1 ZINC000033961113 343418175 /nfs/dbraw/zinc/41/81/75/343418175.db2.gz VKBSQPDJLKXCTH-GZTJUZNOSA-N 1 0 262.357 2.253 40 30 CEEBRO Cc1nc(C#N)c(NC[C@@H](c2ccco2)[NH+](C)C)o1 ZINC000027562216 361654428 /nfs/dbraw/zinc/65/44/28/361654428.db2.gz PRLUJQJSUWOLSP-NSHDSACASA-N 1 0 260.297 2.163 40 30 CEEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000096184366 364407193 /nfs/dbraw/zinc/40/71/93/364407193.db2.gz GCGFNGYMXMZFSO-JKSUJKDBSA-N 1 0 281.359 2.033 40 30 CEEBRO O=C(C[n+]1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004902502 184532313 /nfs/dbraw/zinc/53/23/13/184532313.db2.gz YLPIAGYQVRRQAY-UHFFFAOYSA-O 1 0 292.702 2.174 40 30 CEEBRO C=CCOc1cccc(NC(=S)NCCC[NH+](C)C)c1 ZINC000225403156 130811433 /nfs/dbraw/zinc/81/14/33/130811433.db2.gz NYXOCKHNNZNEKW-UHFFFAOYSA-N 1 0 293.436 2.490 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[N@H+]1CCCC[C@H]1C ZINC000028295235 394481429 /nfs/dbraw/zinc/48/14/29/394481429.db2.gz IMVACYFJLOJCNW-ZIAGYGMSSA-N 1 0 253.386 2.040 40 30 CEEBRO CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[N+](C)(C)C ZINC000004834235 170026596 /nfs/dbraw/zinc/02/65/96/170026596.db2.gz XXQURODNNRBKEW-YWPYICTPSA-O 1 0 253.410 2.024 40 30 CEEBRO Nn1c[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21 ZINC000004866015 170033025 /nfs/dbraw/zinc/03/30/25/170033025.db2.gz QTTUVZZVUQGSKH-UHFFFAOYSA-N 1 0 286.742 2.179 40 30 CEEBRO CC[NH+]1CCN(c2c(N)cc(C#N)n2C2CCCC2)CC1 ZINC000225869669 273665864 /nfs/dbraw/zinc/66/58/64/273665864.db2.gz GAJMNGMWZXRCMR-UHFFFAOYSA-N 1 0 287.411 2.199 40 30 CEEBRO COc1ccc(CC/[NH+]=C2\CCCN2C)cc1OC ZINC000002012303 361226852 /nfs/dbraw/zinc/22/68/52/361226852.db2.gz WRJDCGFHAICFLO-FOCLMDBBSA-N 1 0 262.353 2.370 40 30 in-man CEEBRO Cc1nc(N)[nH]c(=O)c1CCC[NH+]=Cc1ccccc1 ZINC000018257993 361518879 /nfs/dbraw/zinc/51/88/79/361518879.db2.gz DQIDYTHKSXLCQM-LICLKQGHSA-N 1 0 270.336 2.125 40 30 CEEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1cccc(C#N)c1 ZINC000096186255 364406451 /nfs/dbraw/zinc/40/64/51/364406451.db2.gz YZCZGJFPKLRJQX-IAGOWNOFSA-N 1 0 295.386 2.310 40 30 CEEBRO CCCCCCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000103596628 394716051 /nfs/dbraw/zinc/71/60/51/394716051.db2.gz NXTZEKMXHGKIGC-UHFFFAOYSA-N 1 0 292.427 2.373 40 30 CEEBRO CC[NH+]1CCC2(C=C(c3ccccc3)NC(=O)[C@H]2C#N)CC1 ZINC000019624369 276152415 /nfs/dbraw/zinc/15/24/15/276152415.db2.gz OMWMQCSDXFJNES-OAHLLOKOSA-N 1 0 295.386 2.399 40 30 CEEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1ccc(C)o1 ZINC000096056514 185077027 /nfs/dbraw/zinc/07/70/27/185077027.db2.gz RGYDNBCLZKOSRC-HUUCEWRRSA-N 1 0 274.364 2.339 40 30 CEEBRO Cc1nc(N)[nH]c(=O)c1CCC[NH+]=Cc1ccccc1 ZINC000104169560 185916451 /nfs/dbraw/zinc/91/64/51/185916451.db2.gz DQIDYTHKSXLCQM-YVLHZVERSA-N 1 0 270.336 2.125 40 30 CEEBRO CC[NH+](CC)[C@H]1CS(=O)(=O)OC(c2ccccc2)=C1C ZINC000031769469 361719042 /nfs/dbraw/zinc/71/90/42/361719042.db2.gz POTCMTXCDHWWIS-AWEZNQCLSA-N 1 0 295.404 2.488 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cc1 ZINC000096184371 364407133 /nfs/dbraw/zinc/40/71/33/364407133.db2.gz FIWQCPJOPHVOQX-JKSUJKDBSA-N 1 0 288.366 2.229 40 30 CEEBRO N#Cc1ccc(N2C[C@@]3(CC[N@H+](CC4CC4)C3)CC2=O)cc1 ZINC000096238863 364416309 /nfs/dbraw/zinc/41/63/09/364416309.db2.gz FZHATRIULZACNE-SFHVURJKSA-N 1 0 295.386 2.397 40 30 CEEBRO C=CC[NH2+]C[C@@H](O)COCCOc1ccc(C(C)C)cc1 ZINC000041690178 184553282 /nfs/dbraw/zinc/55/32/82/184553282.db2.gz RTWHNYQFDZWYLG-MRXNPFEDSA-N 1 0 293.407 2.342 40 30 CEEBRO C=CC[N@H+]1CCC[C@]12CCCN(C(=O)c1cccn1C)C2 ZINC000096214865 256805056 /nfs/dbraw/zinc/80/50/56/256805056.db2.gz HXEBXTLPLDTOFK-KRWDZBQOSA-N 1 0 287.407 2.282 40 30 CEEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)CC[N@@H+]2C1 ZINC000096082314 185092185 /nfs/dbraw/zinc/09/21/85/185092185.db2.gz OLSPEKQPLJRUEA-DLBZAZTESA-N 1 0 290.382 2.287 40 30 CEEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1ccc(Br)cc1 ZINC000260428519 344652600 /nfs/dbraw/zinc/65/26/00/344652600.db2.gz YLMNQDCQDBVXNW-KOLCDFICSA-N 1 0 251.127 2.276 40 30 CEEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[NH2+]C3)cs2)cn1 ZINC000585291734 345010354 /nfs/dbraw/zinc/01/03/54/345010354.db2.gz BRERIDHRFJVQBC-SNVBAGLBSA-N 1 0 285.376 2.042 40 30 CEEBRO C=CCNC(=O)C[NH+]1CCC(c2ccc(F)cc2)CC1 ZINC000012113950 361372745 /nfs/dbraw/zinc/37/27/45/361372745.db2.gz GRPHBWSZSSPKLV-UHFFFAOYSA-N 1 0 276.355 2.307 40 30 CEEBRO C=CC[N@H+]1CC[C@H]2O[C@@H](C(=O)N3CCC(C)CC3)CC[C@H]21 ZINC000096187269 364407733 /nfs/dbraw/zinc/40/77/33/364407733.db2.gz RXNLOXQKMNDUSH-BZUAXINKSA-N 1 0 292.423 2.053 40 30 CEEBRO N#C[C@@H]1C[NH2+]C[C@H]1c1cc(Br)cs1 ZINC000409424018 623495864 /nfs/dbraw/zinc/49/58/64/623495864.db2.gz WQTBLMOGXBWQPN-HTRCEHHLSA-N 1 0 257.156 2.337 40 30 CEEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccccc1 ZINC000020503757 810780421 /nfs/dbraw/zinc/78/04/21/810780421.db2.gz UPXXGLNVNQUQQR-YESZJQIVSA-N 1 0 254.377 2.120 40 30 biogenic,in-vitro CEEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](CC=C)C2 ZINC000096039718 185069501 /nfs/dbraw/zinc/06/95/01/185069501.db2.gz WJFVTXIIYUAOMP-HUUCEWRRSA-N 1 0 251.370 2.246 40 30 CEEBRO CCOC(=O)C[N+](C)(C)[C@@H](C#N)[C@@H](C)c1ccccc1 ZINC000001610941 361211607 /nfs/dbraw/zinc/21/16/07/361211607.db2.gz CYYCSBUIYCSPJR-ZFWWWQNUSA-N 1 0 275.372 2.322 40 30 CEEBRO CCOC(=O)CC(=[NH+]c1cc(C)on1)N(CC)CC ZINC000016957484 361499416 /nfs/dbraw/zinc/49/94/16/361499416.db2.gz RKPNYZXGJATCOO-OWBHPGMISA-N 1 0 267.329 2.308 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000028295178 361670725 /nfs/dbraw/zinc/67/07/25/361670725.db2.gz VPTTUFXGZFVCHC-QGZVFWFLSA-N 1 0 287.403 2.224 40 30 CEEBRO C=CC[N@H+]1CC[C@H]2[C@@H]1CCN2Cc1c(C)noc1C ZINC000096184326 364406415 /nfs/dbraw/zinc/40/64/15/364406415.db2.gz XGGLAMOMZZVEOZ-GJZGRUSLSA-N 1 0 261.369 2.126 40 30 CEEBRO CC[C@H](C)n1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869625 370323653 /nfs/dbraw/zinc/32/36/53/370323653.db2.gz CAZVSKISZXRJMI-LBPRGKRZSA-N 1 0 275.400 2.055 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@H]1CCN2Cc1csc(C)n1 ZINC000306140576 376541371 /nfs/dbraw/zinc/54/13/71/376541371.db2.gz UXQHISHGUXQOLY-ZIAGYGMSSA-N 1 0 263.410 2.286 40 30 CEEBRO CCNC(=[NH2+])Nc1nc(C)c2cc(Cl)ccc2n1 ZINC000035334971 172131558 /nfs/dbraw/zinc/13/15/58/172131558.db2.gz UZCBWGPBAIDUIW-UHFFFAOYSA-N 1 0 263.732 2.147 40 30 CEEBRO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](CC1CC1)C2 ZINC000096056928 185077058 /nfs/dbraw/zinc/07/70/58/185077058.db2.gz QGMKTRYGJBEFCK-HZPDHXFCSA-N 1 0 265.397 2.470 40 30 CEEBRO Cc1nnc([C@H]2CC[N@H+](Cc3ccc(C#N)cc3)C2)o1 ZINC000049169177 362342495 /nfs/dbraw/zinc/34/24/95/362342495.db2.gz AWHAPAWFHNOKSI-AWEZNQCLSA-N 1 0 268.320 2.239 40 30 biogenic,in-vitro CEEBRO [NH3+]CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000202139855 344527618 /nfs/dbraw/zinc/52/76/18/344527618.db2.gz UHWPPNMWUSFNQA-UHFFFAOYSA-N 1 0 279.102 2.387 40 30 CEEBRO CNC(=O)[C@H]1CCC[C@]12CC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000108532099 186222189 /nfs/dbraw/zinc/22/21/89/186222189.db2.gz ZJEHUXZSHPGIBN-SJLPKXTDSA-N 1 0 297.402 2.296 40 30 CEEBRO N#Cc1ccc([N+](=O)[O-])cc1OCC[NH+]1CCCCC1 ZINC000001661270 361214987 /nfs/dbraw/zinc/21/49/87/361214987.db2.gz VCFACWYTHFQJCY-UHFFFAOYSA-N 1 0 275.308 2.331 40 30 CEEBRO C=CC[NH2+]Cc1cc2cc(OCC)ccc2[nH]c1=O ZINC000004130506 361301791 /nfs/dbraw/zinc/30/17/91/361301791.db2.gz VBUYHXFSMAHVMZ-UHFFFAOYSA-N 1 0 258.321 2.202 40 30 CEEBRO C[C@@H]1C[C@](O)(C#CCN(C)c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000004456038 361317306 /nfs/dbraw/zinc/31/73/06/361317306.db2.gz GDXDUROGMQXTIE-JFIYKMOQSA-N 1 0 286.419 2.217 40 30 CEEBRO CN(/N=C\c1ccc2ccccc2c1)C1=[NH+]CCCN1 ZINC000017258506 361507409 /nfs/dbraw/zinc/50/74/09/361507409.db2.gz TUROTOFZYFQZNI-UNOMPAQXSA-N 1 0 266.348 2.455 40 30 CEEBRO COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3[N@H+](C)CC2 ZINC000028824877 361678590 /nfs/dbraw/zinc/67/85/90/361678590.db2.gz PNJUPRNTSWJWAX-CYBMUJFWSA-N 1 0 297.354 2.266 40 30 biogenic,in-man CEEBRO [NH2+]=C(NCc1ccc(F)cc1)Nc1ncccc1[N+](=O)[O-] ZINC000225241095 370288385 /nfs/dbraw/zinc/28/83/85/370288385.db2.gz MGIOSVZDANNWKT-UHFFFAOYSA-N 1 0 289.270 2.056 40 30 CEEBRO C=CCOc1ccc(NC(=S)NCCC[NH+](C)C)cc1 ZINC000225403099 370293310 /nfs/dbraw/zinc/29/33/10/370293310.db2.gz AUQCABCPYIGFGW-UHFFFAOYSA-N 1 0 293.436 2.490 40 30 CEEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1cc(Br)cs1 ZINC000409424027 623495822 /nfs/dbraw/zinc/49/58/22/623495822.db2.gz WQTBLMOGXBWQPN-SVRRBLITSA-N 1 0 257.156 2.337 40 30 CEEBRO C=CCO[C@@H]1C[N@H+](Cc2ccccn2)[C@@H]2CCCO[C@H]12 ZINC000096042353 185070937 /nfs/dbraw/zinc/07/09/37/185070937.db2.gz CUZZCXFFGDTFFI-OAGGEKHMSA-N 1 0 274.364 2.016 40 30 CEEBRO C=CC[N@H+]1CC[C@H]2[C@H]1CCN2Cc1csc(C)n1 ZINC000096038554 344239209 /nfs/dbraw/zinc/23/92/09/344239209.db2.gz UXQHISHGUXQOLY-KGLIPLIRSA-N 1 0 263.410 2.286 40 30 CEEBRO C=CCCC(=O)N1CCC2(CC([NH+](C)C)C2)CC1 ZINC000108524767 186221433 /nfs/dbraw/zinc/22/14/33/186221433.db2.gz XVOZGKGSCRYGDX-UHFFFAOYSA-N 1 0 250.386 2.285 40 30 CEEBRO C=CCNC(=O)C[NH+]1CCC(c2ccc(OC)cc2)CC1 ZINC000012113916 361373118 /nfs/dbraw/zinc/37/31/18/361373118.db2.gz BBQHSRWJWFPJNX-UHFFFAOYSA-N 1 0 288.391 2.177 40 30 CEEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 ZINC000096184328 364407314 /nfs/dbraw/zinc/40/73/14/364407314.db2.gz VBKCOYIXGRYNJK-DLBZAZTESA-N 1 0 267.376 2.393 40 30 CEEBRO Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CC[NH+]1CCCC1 ZINC000218783630 394456801 /nfs/dbraw/zinc/45/68/01/394456801.db2.gz OFVANCJPJVDRTH-AWEZNQCLSA-N 1 0 283.375 2.435 40 30 CEEBRO CCOC(=O)C[n+]1ccccc1/C=C\c1ccc(O)cc1 ZINC000004962002 170045796 /nfs/dbraw/zinc/04/57/96/170045796.db2.gz SYXGJCCVVCBQEK-UHFFFAOYSA-O 1 0 284.335 2.413 40 30 CEEBRO Cc1ccc[n+](CC(=O)N2CCCc3ccccc32)c1 ZINC000004967355 170046386 /nfs/dbraw/zinc/04/63/86/170046386.db2.gz ATLAIKSNNLAETA-UHFFFAOYSA-N 1 0 267.352 2.262 40 30 CEEBRO CC(=Cc1ccccc1)C(=O)C(CN(C)C)C[NH+](C)C ZINC000001586833 277728307 /nfs/dbraw/zinc/72/83/07/277728307.db2.gz GOLDIDAFXKZTNL-KAMYIIQDSA-N 1 0 274.408 2.398 40 30 CEEBRO C[N@@H+]1CCN(c2ncccc2C#N)[C@@H](c2ccccc2)C1 ZINC000019474697 290059984 /nfs/dbraw/zinc/05/99/84/290059984.db2.gz DHUHYBBSQWQGSN-MRXNPFEDSA-N 1 0 278.359 2.446 40 30 CEEBRO O/N=C1\[C@H]([NH+]2CCN(c3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100971129 295390554 /nfs/dbraw/zinc/39/05/54/295390554.db2.gz KVJURMOPYZMDGO-RNGJPILGSA-N 1 0 285.391 2.437 40 30 CEEBRO CC(C)N(C(=O)C[n+]1ccccc1)c1ccccc1 ZINC000004070896 528775103 /nfs/dbraw/zinc/77/51/03/528775103.db2.gz VAEVHMSMXMVLJF-UHFFFAOYSA-N 1 0 255.341 2.416 40 30 CEEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](Cc1ccncc1)C2 ZINC000096048223 185073622 /nfs/dbraw/zinc/07/36/22/185073622.db2.gz MKNNWZQGPBVIOZ-IRXDYDNUSA-N 1 0 288.391 2.408 40 30 CEEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccsc1 ZINC000096056513 185077329 /nfs/dbraw/zinc/07/73/29/185077329.db2.gz PLROVLMKVNGIKS-ZIAGYGMSSA-N 1 0 276.405 2.499 40 30 CEEBRO N#Cc1ccc(Nc2nc(C3CC[NH2+]CC3)cs2)cn1 ZINC000585291790 345010428 /nfs/dbraw/zinc/01/04/28/345010428.db2.gz CUUNGQCSWONJKT-UHFFFAOYSA-N 1 0 285.376 2.042 40 30 CEEBRO CCOC(=O)c1ccc[n+](CC(=O)c2ccc(F)cc2)c1 ZINC000001595157 538736572 /nfs/dbraw/zinc/73/65/72/538736572.db2.gz MNMFDQQHGHVNFZ-UHFFFAOYSA-N 1 0 288.298 2.173 40 30 CEEBRO CCOC(=O)C[N+](C)(C)[C@H](C#N)[C@H](C)c1ccccc1 ZINC000001610944 361211033 /nfs/dbraw/zinc/21/10/33/361211033.db2.gz CYYCSBUIYCSPJR-UKRRQHHQSA-N 1 0 275.372 2.322 40 30 CEEBRO C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1 ZINC000004902518 361328677 /nfs/dbraw/zinc/32/86/77/361328677.db2.gz WPQUZUFEAYSXQP-LLVKDONJSA-O 1 0 272.284 2.082 40 30 CEEBRO Cc1cc(C)c2cc(C#N)c(NCCC[NH3+])nc2c1 ZINC000013535465 361431336 /nfs/dbraw/zinc/43/13/36/361431336.db2.gz NDVLJQVUUZVROR-UHFFFAOYSA-N 1 0 254.337 2.484 40 30 CEEBRO Cc1nc(C#N)c(NC[C@H](c2ccco2)[NH+](C)C)o1 ZINC000027562219 361654939 /nfs/dbraw/zinc/65/49/39/361654939.db2.gz PRLUJQJSUWOLSP-LLVKDONJSA-N 1 0 260.297 2.163 40 30 CEEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccs1 ZINC000096184363 364406863 /nfs/dbraw/zinc/40/68/63/364406863.db2.gz OGRWSTCVVPDWKI-UONOGXRCSA-N 1 0 276.405 2.152 40 30 CEEBRO CO[C@@H]1COC2(C1)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000096158776 364403091 /nfs/dbraw/zinc/40/30/91/364403091.db2.gz WUIHMGFLLWGIAT-INIZCTEOSA-N 1 0 286.375 2.328 40 30 CEEBRO C=CCN1CC[C@]2(C[N@@H+](Cc3cccc(C)n3)C[C@H]2C)C1=O ZINC000096201677 364410775 /nfs/dbraw/zinc/41/07/75/364410775.db2.gz FERWCFAQERGDMH-RDTXWAMCSA-N 1 0 299.418 2.246 40 30 CEEBRO CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[N+](C)(C)C ZINC000004834234 170026629 /nfs/dbraw/zinc/02/66/29/170026629.db2.gz XXQURODNNRBKEW-TYNCELHUSA-O 1 0 253.410 2.024 40 30 CEEBRO NCC[NH+]=C(Nc1ccccc1)Nc1ccccc1 ZINC000005741935 170135890 /nfs/dbraw/zinc/13/58/90/170135890.db2.gz SIRSVYUHMGUHPK-UHFFFAOYSA-N 1 0 254.337 2.335 40 30 CEEBRO NC(=[NH2+])NN=C(c1ccc(Br)cc1)C1CC1 ZINC000008622639 170343336 /nfs/dbraw/zinc/34/33/36/170343336.db2.gz DACJIJPUTKUVDP-GDNBJRDFSA-N 1 0 281.157 2.046 40 30 CEEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3cccs3)CC[N@@H+]2C1 ZINC000096054962 185076015 /nfs/dbraw/zinc/07/60/15/185076015.db2.gz AXYZGCIXDFWSOS-UONOGXRCSA-N 1 0 278.421 2.209 40 30 CEEBRO [NH3+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100237386 185708906 /nfs/dbraw/zinc/70/89/06/185708906.db2.gz NBEAKYPCUNYGBT-GSVOUGTGSA-N 1 0 293.129 2.164 40 30 CEEBRO Cc1ccc[n+](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000003123547 169858301 /nfs/dbraw/zinc/85/83/01/169858301.db2.gz AOYKMJPXJUPHJJ-UHFFFAOYSA-O 1 0 286.311 2.138 40 30 CEEBRO C=CCO[C@@H]1C[N@@H+](Cc2scnc2C)[C@@H]2CCCO[C@H]12 ZINC000096042371 185070061 /nfs/dbraw/zinc/07/00/61/185070061.db2.gz LZUCTNOVXBQNJL-NFAWXSAZSA-N 1 0 294.420 2.386 40 30 CEEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](CC1CCOCC1)C2 ZINC000096048230 185072567 /nfs/dbraw/zinc/07/25/67/185072567.db2.gz NZOCQYFDIKMNNM-SJORKVTESA-N 1 0 295.423 2.239 40 30 CEEBRO C=CCN1C(=S)N=NC1CC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000041689987 362047785 /nfs/dbraw/zinc/04/77/85/362047785.db2.gz ORSHZYUAGFZBCO-TXEJJXNPSA-N 1 0 280.441 2.273 40 30 CEEBRO C[NH+](C)CCn1c2ccccc2nc1C(F)(F)C#N ZINC000242722785 540424194 /nfs/dbraw/zinc/42/41/94/540424194.db2.gz XUWJQHHRXVZKGL-UHFFFAOYSA-N 1 0 264.279 2.213 40 30 CEEBRO CC[NH+](CC)CCOC(=O)[C@H]1O[C@@H]1c1ccccc1 ZINC000001691395 361217656 /nfs/dbraw/zinc/21/76/56/361217656.db2.gz BQITUCOPGKNCRG-KGLIPLIRSA-N 1 0 263.337 2.012 40 30 CEEBRO C=CC[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[NH2+]C ZINC000002029624 361226199 /nfs/dbraw/zinc/22/61/99/361226199.db2.gz BNRACCFKZQGPAB-LBPRGKRZSA-N 1 0 265.353 2.419 40 30 in-man CEEBRO C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@H+]2Cc1cccc(C)n1 ZINC000096186257 364407537 /nfs/dbraw/zinc/40/75/37/364407537.db2.gz YMWQCYNOCJRNOS-HOTGVXAUSA-N 1 0 285.391 2.141 40 30 CEEBRO N#Cc1ccc(C(=O)Nc2ccc(C[NH3+])cc2)cc1 ZINC000199826704 400297549 /nfs/dbraw/zinc/29/75/49/400297549.db2.gz HHIREVWRNLBGQJ-UHFFFAOYSA-N 1 0 251.289 2.269 40 30 CEEBRO CCCCc1n(C)c2ccccc2[n+]1CC(=O)OCC ZINC000005567920 170114636 /nfs/dbraw/zinc/11/46/36/170114636.db2.gz OHAGOCBSBBTYDL-UHFFFAOYSA-N 1 0 275.372 2.372 40 30 CEEBRO C=CCO[C@H]1C[C@H]2CN(Cc3cccs3)CC[N@@H+]2C1 ZINC000096054963 185075656 /nfs/dbraw/zinc/07/56/56/185075656.db2.gz AXYZGCIXDFWSOS-KBPBESRZSA-N 1 0 278.421 2.209 40 30 CEEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3ccsc3)CC[N@@H+]2C1 ZINC000096054969 185076092 /nfs/dbraw/zinc/07/60/92/185076092.db2.gz NAKFFNJBZIGNJP-CABCVRRESA-N 1 0 278.421 2.209 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000035074977 361807987 /nfs/dbraw/zinc/80/79/87/361807987.db2.gz CAFOVVIQRMNLMA-ZNMIVQPWSA-N 1 0 267.413 2.144 40 30 CEEBRO C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C[NH+](C)C)[C@@H]2CC1 ZINC000169295758 188656134 /nfs/dbraw/zinc/65/61/34/188656134.db2.gz UJNSFDHVIBGEJZ-CMRIBGNTSA-N 1 0 293.407 2.384 40 30 in-vitro CEEBRO COc1ccc(CC[n+]2cccc(C#N)c2)cc1OC ZINC000001719783 361219540 /nfs/dbraw/zinc/21/95/40/361219540.db2.gz ZEKUYJUCUUMCMW-UHFFFAOYSA-N 1 0 269.324 2.106 40 30 CEEBRO CN(C)c1cc[n+](/C=C/C(=O)c2ccccc2)cc1 ZINC000004280679 361308930 /nfs/dbraw/zinc/30/89/30/361308930.db2.gz JIOJOSUFMDGZIW-JLHYYAGUSA-N 1 0 253.325 2.394 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000028295191 361671103 /nfs/dbraw/zinc/67/11/03/361671103.db2.gz MOTGQRKAMWOHKT-QLFBSQMISA-N 1 0 267.413 2.429 40 30 CEEBRO N#C[C@H]1CCC[C@H]([NH2+][C@H]2c3ccccc3C[C@H]2O)C1 ZINC000185883037 368880879 /nfs/dbraw/zinc/88/08/79/368880879.db2.gz FOWXPBCKEJPSNW-YUDUHTQSSA-N 1 0 256.349 2.317 40 30 CEEBRO C#C[C@@](C)(CC)OC[C@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000012421392 394463995 /nfs/dbraw/zinc/46/39/95/394463995.db2.gz MQWLVIZKUISFFO-QXSJWSMHSA-N 1 0 267.413 2.144 40 30 CEEBRO O/N=C1\[C@H](N2CC[NH+](Cc3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000100966008 394706379 /nfs/dbraw/zinc/70/63/79/394706379.db2.gz BFGGGMZJMAEXBH-IBIBKTPVSA-N 1 0 299.418 2.433 40 30 CEEBRO NC(=[NH2+])NN=C(c1ccccc1)c1ccccc1F ZINC000004758875 170012737 /nfs/dbraw/zinc/01/27/37/170012737.db2.gz DMWRNGDOMQODJH-QGOAFFKASA-N 1 0 256.284 2.061 40 30 CEEBRO CNC(NCCSCc1ccc2ccccc2n1)=[NH+]C ZINC000005464227 170101662 /nfs/dbraw/zinc/10/16/62/170101662.db2.gz WOZRPXQWCJWICZ-UHFFFAOYSA-N 1 0 288.420 2.263 40 30 CEEBRO COc1ccc2c(c1O)C1=CC(=O)CC[C@@]13CC[N@@H+](C)[C@H]3C2 ZINC000001622457 274140825 /nfs/dbraw/zinc/14/08/25/274140825.db2.gz DVKQWZBRBGLGDK-MAUKXSAKSA-N 1 0 299.370 2.394 40 30 CEEBRO CC(=O)/C(=C/c1ccccc1F)C(=O)CC[NH+](C)C ZINC000001589324 326794876 /nfs/dbraw/zinc/79/48/76/326794876.db2.gz HKIZTRJLBLQIQX-RAXLEYEMSA-N 1 0 263.312 2.319 40 30 CEEBRO Cc1nsc(-c2ccc(N=[N+]3C=CN(C)C=C3)nn2)n1 ZINC000584905972 345005181 /nfs/dbraw/zinc/00/51/81/345005181.db2.gz DVGRWBFDMTVKMW-JIKAXHCRSA-N 1 0 286.344 2.379 40 30 CEEBRO COc1cc[n+](CC(=O)c2c[nH]c3ccccc32)cc1 ZINC000001769387 361222084 /nfs/dbraw/zinc/22/20/84/361222084.db2.gz JTJCETGLMHUFFP-UHFFFAOYSA-O 1 0 267.308 2.347 40 30 CEEBRO C=CC[N@@H+]1CCO[C@@H]2CN(c3cccc(C)n3)CC[C@@H]2C1 ZINC000096082349 364400280 /nfs/dbraw/zinc/40/02/80/364400280.db2.gz BTLDBKJQBXRYRV-HZPDHXFCSA-N 1 0 287.407 2.103 40 30 CEEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc[nH]1)C2 ZINC000096214692 364413442 /nfs/dbraw/zinc/41/34/42/364413442.db2.gz YCSRFCGZTQPQNO-MRXNPFEDSA-N 1 0 273.380 2.271 40 30 CEEBRO COc1ccc(CC/[NH+]=C2/CCCN2C)cc1OC ZINC000100378169 364545114 /nfs/dbraw/zinc/54/51/14/364545114.db2.gz WRJDCGFHAICFLO-NXVVXOECSA-N 1 0 262.353 2.370 40 30 in-man CEEBRO C=C(Cl)CN1c2ccc(OCC[NH3+])cc2CCC1=O ZINC000218792893 370213008 /nfs/dbraw/zinc/21/30/08/370213008.db2.gz LDUWSMGWFDINQH-UHFFFAOYSA-N 1 0 280.755 2.056 40 30 CEEBRO CN(C)/C=[NH+]/c1c(C#N)c(CC#N)nn1-c1ccccc1 ZINC000001669323 394452217 /nfs/dbraw/zinc/45/22/17/394452217.db2.gz DPYQUWGGLAXABI-WOJGMQOQSA-N 1 0 278.319 2.031 40 30 CEEBRO C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2CC1CC1 ZINC000253378026 394577803 /nfs/dbraw/zinc/57/78/03/394577803.db2.gz YZNOWRGIXREDML-ZNMIVQPWSA-N 1 0 251.370 2.078 40 30 CEEBRO CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)NC(=O)C[N+](C)(C)C ZINC000106534143 186125425 /nfs/dbraw/zinc/12/54/25/186125425.db2.gz XXQURODNNRBKEW-XUJVJEKNSA-O 1 0 253.410 2.024 40 30 CEEBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[n+]1ccccc1 ZINC000004902513 361328063 /nfs/dbraw/zinc/32/80/63/361328063.db2.gz WEHKSNKZHKAZLR-GFCCVEGCSA-O 1 0 286.311 2.390 40 30 CEEBRO C=C(C)COc1ccccc1C[N@@H+]1CC[C@H](CO)C1 ZINC000013570144 361433198 /nfs/dbraw/zinc/43/31/98/361433198.db2.gz DHVROPYUBUXQFV-AWEZNQCLSA-N 1 0 261.365 2.456 40 30 CEEBRO C(=NNC1=[NH+]CCCN1)c1ccc2ccccc2c1 ZINC000031862396 361721181 /nfs/dbraw/zinc/72/11/81/361721181.db2.gz PHLIIHPZJPKVJI-WQRHYEAKSA-N 1 0 252.321 2.113 40 30 CEEBRO C=C(C)C[NH+]1CCN(Cc2c[nH]nc2C(C)(C)C)CC1 ZINC000022912493 273483515 /nfs/dbraw/zinc/48/35/15/273483515.db2.gz IXWLOJBVADLDRN-UHFFFAOYSA-N 1 0 276.428 2.401 40 30 CEEBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)CC#N)C2 ZINC000002286931 326796752 /nfs/dbraw/zinc/79/67/52/326796752.db2.gz SDQDSZGBWUYDAM-IOASZLSFSA-N 1 0 279.404 2.344 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[N@H+]1[C@H](C)CCC[C@@H]1C ZINC000035074980 361808840 /nfs/dbraw/zinc/80/88/40/361808840.db2.gz MOTGQRKAMWOHKT-ZNMIVQPWSA-N 1 0 267.413 2.429 40 30 CEEBRO Cc1cccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)c1 ZINC000001582572 361210271 /nfs/dbraw/zinc/21/02/71/361210271.db2.gz XLJZTMBTUBNXEF-MDZDMXLPSA-N 1 0 274.408 2.317 40 30 CEEBRO C=CC[NH2+]Cc1cc(-c2ccc(F)cc2)cn2nnnc12 ZINC000019016081 361519306 /nfs/dbraw/zinc/51/93/06/361519306.db2.gz IVEGIFNUKPZNEM-UHFFFAOYSA-N 1 0 283.310 2.206 40 30 CEEBRO C=CCN1C(=O)CCC[C@]12CCC[N@H+](CC1CC1)C2 ZINC000096050024 364399260 /nfs/dbraw/zinc/39/92/60/364399260.db2.gz XLKHNNLYMGDMKD-MRXNPFEDSA-N 1 0 262.397 2.430 40 30 CEEBRO O=C1c2ccccc2C2=C1N(O)[C@H]1CCCC[C@@H]1[N+]2=O ZINC000006196682 285023400 /nfs/dbraw/zinc/02/34/00/285023400.db2.gz VKUWNBOWUIAAQV-RYUDHWBXSA-N 1 0 271.296 2.346 40 30 CEEBRO CCCCO/C=C/C#C[C@@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000017206171 394468473 /nfs/dbraw/zinc/46/84/73/394468473.db2.gz MBUQRHNOWHNVIX-MWUHCKAQSA-N 1 0 265.397 2.411 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[N@H+]1CCCC[C@@H]1C ZINC000028295237 394481264 /nfs/dbraw/zinc/48/12/64/394481264.db2.gz IMVACYFJLOJCNW-UONOGXRCSA-N 1 0 253.386 2.040 40 30 CEEBRO N#Cc1ccc2[nH]c([C@H]3CC[N@@H+](C4CCOCC4)C3)nc2c1 ZINC000035446862 394493185 /nfs/dbraw/zinc/49/31/85/394493185.db2.gz BSWQVLBBSHCBHA-ZDUSSCGKSA-N 1 0 296.374 2.403 40 30 biogenic,in-vitro CEEBRO CCOc1ccc(NC(=O)C[n+]2ccc(C)cc2)cc1 ZINC000004967354 170046371 /nfs/dbraw/zinc/04/63/71/170046371.db2.gz KFMSRDZSKJQKFP-UHFFFAOYSA-O 1 0 271.340 2.320 40 30 CEEBRO O/N=C1/CCC[C@H]1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100964958 295390132 /nfs/dbraw/zinc/39/01/32/295390132.db2.gz YUGZMMAQUJSXPR-CFBLSMTOSA-N 1 0 273.380 2.187 40 30 CEEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1cccs1 ZINC000096055609 185075824 /nfs/dbraw/zinc/07/58/24/185075824.db2.gz ZAHPTFBJLCTNAO-QWHCGFSZSA-N 1 0 262.378 2.109 40 30 CEEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CC[N@@H+]2C1 ZINC000096082312 185093045 /nfs/dbraw/zinc/09/30/45/185093045.db2.gz OLSPEKQPLJRUEA-IAGOWNOFSA-N 1 0 290.382 2.287 40 30 CEEBRO C[NH+]1CCC(=NNC(=S)Nc2ccccc2)CC1 ZINC000056681532 362562442 /nfs/dbraw/zinc/56/24/42/362562442.db2.gz MXKQNZVYWKZEBM-UHFFFAOYSA-N 1 0 262.382 2.055 40 30 CEEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1ccc(OC)cc1 ZINC000096183875 364407350 /nfs/dbraw/zinc/40/73/50/364407350.db2.gz UOVCYTGIZUNDET-JKSUJKDBSA-N 1 0 286.375 2.056 40 30 CEEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc[nH]1)C2 ZINC000096214694 364413454 /nfs/dbraw/zinc/41/34/54/364413454.db2.gz YCSRFCGZTQPQNO-INIZCTEOSA-N 1 0 273.380 2.271 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000028295158 394481241 /nfs/dbraw/zinc/48/12/41/394481241.db2.gz CAFOVVIQRMNLMA-SOUVJXGZSA-N 1 0 267.413 2.144 40 30 CEEBRO C[NH+](C)C(C)(C)C#CC[C@H](O)COc1ccccc1 ZINC000005379413 170091614 /nfs/dbraw/zinc/09/16/14/170091614.db2.gz IHZDHBBPCKRPOD-AWEZNQCLSA-N 1 0 261.365 2.160 40 30 CEEBRO CCNC(=O)c1sc(C2CC[NH2+]CC2)nc1C ZINC000328579584 327887017 /nfs/dbraw/zinc/88/70/17/327887017.db2.gz PXNDAAVDZLOQMG-UHFFFAOYSA-N 1 0 253.371 2.243 40 30 CEEBRO C/[NH+]=C1\SCCN1CCOC(=O)NC1CCCCC1 ZINC000005372423 518573473 /nfs/dbraw/zinc/57/34/73/518573473.db2.gz SHNCQBJWGPYVOF-OWBHPGMISA-N 1 0 285.413 2.080 40 30 CEEBRO C=CCO[C@@H]1C[N@H+](Cc2ccncc2)[C@@H]2CCCO[C@H]12 ZINC000096042354 185070147 /nfs/dbraw/zinc/07/01/47/185070147.db2.gz AZHXYWSEDACZNM-OAGGEKHMSA-N 1 0 274.364 2.016 40 30 CEEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1ccc(Br)cc1 ZINC000260428515 344652551 /nfs/dbraw/zinc/65/25/51/344652551.db2.gz YLMNQDCQDBVXNW-GXSJLCMTSA-N 1 0 251.127 2.276 40 30 CEEBRO CN(/N=C/c1ccc2ccccc2c1)C1=[NH+]CCCN1 ZINC000001645636 361213899 /nfs/dbraw/zinc/21/38/99/361213899.db2.gz TUROTOFZYFQZNI-XDHOZWIPSA-N 1 0 266.348 2.455 40 30 CEEBRO CC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2)cc1 ZINC000004129538 361301537 /nfs/dbraw/zinc/30/15/37/361301537.db2.gz AFPZDIYZSWYLEX-UHFFFAOYSA-O 1 0 269.324 2.124 40 30 CEEBRO Cc1ccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)cc1 ZINC000017131245 361505797 /nfs/dbraw/zinc/50/57/97/361505797.db2.gz LZUVERCBODYSPA-KHPPLWFESA-N 1 0 274.408 2.317 40 30 CEEBRO C=CCN1C(=O)CCC[C@@]12CCC[N@H+](CC1CC1)C2 ZINC000096050023 364400668 /nfs/dbraw/zinc/40/06/68/364400668.db2.gz XLKHNNLYMGDMKD-INIZCTEOSA-N 1 0 262.397 2.430 40 30 CEEBRO CCOC(=O)C[N+](C)(C)[C@@H](C#N)[C@H](C)c1ccccc1 ZINC000001610943 169725271 /nfs/dbraw/zinc/72/52/71/169725271.db2.gz CYYCSBUIYCSPJR-HIFRSBDPSA-N 1 0 275.372 2.322 40 30 CEEBRO CC(=O)/C(=C\c1cccs1)C(=O)CC[NH+](C)C ZINC000005618605 170120485 /nfs/dbraw/zinc/12/04/85/170120485.db2.gz SDXODGCVYADSIN-FMIVXFBMSA-N 1 0 251.351 2.241 40 30 CEEBRO N#Cc1cc([N+](=O)[O-])ccc1NCCC1CC[NH2+]CC1 ZINC000039956451 174179208 /nfs/dbraw/zinc/17/92/08/174179208.db2.gz VELHFFHNMAUVSF-UHFFFAOYSA-N 1 0 274.324 2.268 40 30 CEEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1cccs1 ZINC000096056512 185077224 /nfs/dbraw/zinc/07/72/24/185077224.db2.gz UFTLIIBWPGYBKV-ZIAGYGMSSA-N 1 0 276.405 2.499 40 30 CEEBRO COc1ccccc1C(=O)ONC(=[NH2+])c1ccc(C)cc1 ZINC000005543063 343354865 /nfs/dbraw/zinc/35/48/65/343354865.db2.gz IMSAPMDQAKTJMN-UHFFFAOYSA-N 1 0 284.315 2.481 40 30 CEEBRO N#Cc1ccc(Nc2nc([C@@H]3CCCC[NH2+]3)cs2)cn1 ZINC000585291104 345010381 /nfs/dbraw/zinc/01/03/81/345010381.db2.gz KFCSBQRJNRWBEB-LBPRGKRZSA-N 1 0 285.376 2.390 40 30 CEEBRO CC(=O)Nc1cc[n+]([C@@H](C)C(=O)c2ccccc2)cc1 ZINC000004950120 170044861 /nfs/dbraw/zinc/04/48/61/170044861.db2.gz UZEHELNEMMNIJU-LBPRGKRZSA-O 1 0 269.324 2.376 40 30 CEEBRO C=CC[N@H+]1CC[C@H]2O[C@H](C(=O)N3CCC(C)CC3)CC[C@H]21 ZINC000096100057 185097971 /nfs/dbraw/zinc/09/79/71/185097971.db2.gz RXNLOXQKMNDUSH-OAGGEKHMSA-N 1 0 292.423 2.053 40 30 CEEBRO CC(C)[C@H]([NH3+])C(=O)N(Cc1ccc(C#N)cc1)C1CC1 ZINC000079420651 363598339 /nfs/dbraw/zinc/59/83/39/363598339.db2.gz LQQFPSKRHQCMRR-HNNXBMFYSA-N 1 0 271.364 2.033 40 30 CEEBRO CCCC[NH+](CC#CCOC[C@H](C)O)CCCC ZINC000003040297 361261283 /nfs/dbraw/zinc/26/12/83/361261283.db2.gz SIRYGRBTKSKBMK-HNNXBMFYSA-N 1 0 255.402 2.289 40 30 CEEBRO C[C@@H](O)CC#CC[N@@H+]1CCC[C@H](c2cccnc2)C1 ZINC000004187406 361303967 /nfs/dbraw/zinc/30/39/67/361303967.db2.gz DBPAGPQKWSYXFH-ZBFHGGJFSA-N 1 0 258.365 2.035 40 30 CEEBRO C=CCO[C@H]1C[N@@H+](Cc2cccc(C)n2)[C@@H]2CCCO[C@@H]21 ZINC000096187035 364406606 /nfs/dbraw/zinc/40/66/06/364406606.db2.gz FMANAYBBOQNULC-IKGGRYGDSA-N 1 0 288.391 2.324 40 30 CEEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](CC=C)C2 ZINC000107711801 364711116 /nfs/dbraw/zinc/71/11/16/364711116.db2.gz WJFVTXIIYUAOMP-CABCVRRESA-N 1 0 251.370 2.246 40 30 CEEBRO C=CCOc1ccc(NC(=S)NCC[NH+](C)C)cc1 ZINC000225404461 370293325 /nfs/dbraw/zinc/29/33/25/370293325.db2.gz RMEAHLKXELGNNW-UHFFFAOYSA-N 1 0 279.409 2.099 40 30 CEEBRO CCOC(=O)C[N+](C)(C)[C@H](C#N)[C@@H](C)c1ccccc1 ZINC000001610942 169725292 /nfs/dbraw/zinc/72/52/92/169725292.db2.gz CYYCSBUIYCSPJR-DZGCQCFKSA-N 1 0 275.372 2.322 40 30 CEEBRO CN1CCc2cccc3c2[C@H]1CC1=C3C(=O)C(=O)C=C1 ZINC000067664883 394580277 /nfs/dbraw/zinc/58/02/77/394580277.db2.gz TWHAIXCLQAPZLR-CYBMUJFWSA-N 1 0 265.312 2.081 40 30 in-vitro CEEBRO C=CCN1C(=O)CC[C@@]12CCC[N@H+](C[C@@H]1CCOC1)CC2 ZINC000096217846 394677814 /nfs/dbraw/zinc/67/78/14/394677814.db2.gz HACDIRBCFJOWBD-DOTOQJQBSA-N 1 0 292.423 2.056 40 30 CEEBRO C=CCN1C(=O)CC[C@]12CCC[N@H+](C[C@@H]1CCOC1)CC2 ZINC000096217848 394678132 /nfs/dbraw/zinc/67/81/32/394678132.db2.gz HACDIRBCFJOWBD-RDJZCZTQSA-N 1 0 292.423 2.056 40 30 CEEBRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)C)C2 ZINC000002292540 278451513 /nfs/dbraw/zinc/45/15/13/278451513.db2.gz VYQNSMBYUGCTBM-SLEUVZQESA-N 1 0 254.394 2.451 40 30 CEEBRO CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(N)cc[nH+]2)C1 ZINC000328579758 526337094 /nfs/dbraw/zinc/33/70/94/526337094.db2.gz ZUOGFBZXWBJSRD-GFCCVEGCSA-N 1 0 292.383 2.362 40 30 CEEBRO NC(=[NH2+])NN=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000095952310 185039740 /nfs/dbraw/zinc/03/97/40/185039740.db2.gz AWCCEPPXRGURJT-APSNUPSMSA-N 1 0 262.700 2.417 40 30 CEEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1cccnc1)C2 ZINC000096048218 185073265 /nfs/dbraw/zinc/07/32/65/185073265.db2.gz JVQNAVIHTRPEGN-SJORKVTESA-N 1 0 288.391 2.408 40 30 CEEBRO N#Cc1ccc(-c2n[nH]c3c2[C@@H]2CC[C@H](C3)[NH2+]2)cc1 ZINC000096510291 344240246 /nfs/dbraw/zinc/24/02/46/344240246.db2.gz OFTCZGVUCMAJCK-NEPJUHHUSA-N 1 0 250.305 2.298 40 30 CEEBRO C[C@@H]1C[C@@](O)(C#CCN(C)c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000012437317 361385564 /nfs/dbraw/zinc/38/55/64/361385564.db2.gz GDXDUROGMQXTIE-JZXOWHBKSA-N 1 0 286.419 2.217 40 30 CEEBRO CN(/N=C\c1ccc(Cl)cc1)C1=[NH+]CCCCN1 ZINC000017253830 361507205 /nfs/dbraw/zinc/50/72/05/361507205.db2.gz FHXDSLAHNPYWMB-YVLHZVERSA-N 1 0 264.760 2.345 40 30 CEEBRO N#Cc1ccc(N2C[C@]3(CC[N@H+](CC4CC4)C3)CC2=O)cc1 ZINC000096238864 364417252 /nfs/dbraw/zinc/41/72/52/364417252.db2.gz FZHATRIULZACNE-GOSISDBHSA-N 1 0 295.386 2.397 40 30 CEEBRO O=C1C=C2N[C@H]3CCCC[C@@H]3[NH+]=C2c2ccccc21 ZINC000104346564 364694307 /nfs/dbraw/zinc/69/43/07/364694307.db2.gz WXTYARJDSLUQQW-STQMWFEESA-N 1 0 252.317 2.470 40 30 CEEBRO C#C[C@@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc(OC)cc1 ZINC000226097729 370329256 /nfs/dbraw/zinc/32/92/56/370329256.db2.gz LPGXTJJLCKXELC-DLBZAZTESA-N 1 0 273.376 2.134 40 30 CEEBRO CC(=O)/C(=C\c1ccccc1F)C(=O)CC[NH+](C)C ZINC000016941983 526387024 /nfs/dbraw/zinc/38/70/24/526387024.db2.gz HKIZTRJLBLQIQX-JLHYYAGUSA-N 1 0 263.312 2.319 40 30 CEEBRO N#Cc1cccc(N[C@@H]2CO[C@]3(CC[N@H+](CC4CC4)C3)C2)n1 ZINC000096047697 185073557 /nfs/dbraw/zinc/07/35/57/185073557.db2.gz NERRUHJNKBRYPI-DOTOQJQBSA-N 1 0 298.390 2.009 40 30 CEEBRO C=CC[C@H](Cc1cc(OC)c(OC)c(OC)c1)[NH2+]C ZINC000000000813 361116419 /nfs/dbraw/zinc/11/64/19/361116419.db2.gz BNRACCFKZQGPAB-GFCCVEGCSA-N 1 0 265.353 2.419 40 30 in-man CEEBRO CC(=O)/C(=C/c1cccs1)C(=O)CC[NH+](C)C ZINC000001589323 361209690 /nfs/dbraw/zinc/20/96/90/361209690.db2.gz SDXODGCVYADSIN-XFXZXTDPSA-N 1 0 251.351 2.241 40 30 CEEBRO CCOc1ccc(NC(=O)C[n+]2ccccc2)cc1 ZINC000004129531 361301878 /nfs/dbraw/zinc/30/18/78/361301878.db2.gz HAGWPCJJGNBSSV-UHFFFAOYSA-O 1 0 257.313 2.012 40 30 CEEBRO O=S1(=O)C[C@H]([NH+]2CCCCC2)C=C(c2ccccc2)O1 ZINC000031768684 361718796 /nfs/dbraw/zinc/71/87/96/361718796.db2.gz RPNKDIXWQWVHQW-CQSZACIVSA-N 1 0 293.388 2.242 40 30 CEEBRO C=CC[NH+]1CCC(c2ccnc3cc(C)nn32)CC1 ZINC000257329224 190034917 /nfs/dbraw/zinc/03/49/17/190034917.db2.gz XIZMSWGEUJRKSI-UHFFFAOYSA-N 1 0 256.353 2.403 40 30 CEEBRO C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2CC1CC1 ZINC000096055250 394675443 /nfs/dbraw/zinc/67/54/43/394675443.db2.gz YZNOWRGIXREDML-RRFJBIMHSA-N 1 0 251.370 2.078 40 30 CEEBRO C[NH+](C)C(C)(C)C#CC[C@@H](O)COc1ccccc1 ZINC000005379424 170091538 /nfs/dbraw/zinc/09/15/38/170091538.db2.gz IHZDHBBPCKRPOD-CQSZACIVSA-N 1 0 261.365 2.160 40 30 CEEBRO COc1cccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)c1 ZINC000001584696 361209944 /nfs/dbraw/zinc/20/99/44/361209944.db2.gz MRGDKRUSLBXIPN-MDZDMXLPSA-N 1 0 290.407 2.017 40 30 CEEBRO C=C(C)C[NH+]1CCN(Cc2cc3c(cc2C)OCO3)CC1 ZINC000023247817 361596274 /nfs/dbraw/zinc/59/62/74/361596274.db2.gz CXNZACDIACNZAL-UHFFFAOYSA-N 1 0 288.391 2.417 40 30 CEEBRO C=CCO[C@H]1C[N@H+](Cc2ccncc2)[C@@H]2CCCO[C@@H]21 ZINC000107207368 364709309 /nfs/dbraw/zinc/70/93/09/364709309.db2.gz AZHXYWSEDACZNM-PMPSAXMXSA-N 1 0 274.364 2.016 40 30 CEEBRO CCNC(=S)N/[NH+]=C/C=C/c1ccc(N(C)C)cc1 ZINC000006205733 343355984 /nfs/dbraw/zinc/35/59/84/343355984.db2.gz VDJKGUCYUNFZSZ-QBUDEFGCSA-N 1 0 276.409 2.236 40 30 CEEBRO CC[N+](CC)(CC)CC(=O)Nc1cccc(O)c1 ZINC000003158388 361266022 /nfs/dbraw/zinc/26/60/22/361266022.db2.gz PTUHCCUQBSLDHI-UHFFFAOYSA-O 1 0 251.350 2.207 40 30 CEEBRO CC(C)(C)OC(=O)NC[C@@H]([NH3+])c1ccccc1C#N ZINC000019796165 361555488 /nfs/dbraw/zinc/55/54/88/361555488.db2.gz HTAJNMYHEPBDIM-GFCCVEGCSA-N 1 0 261.325 2.083 40 30 CEEBRO C=CCO[C@H]1C[N@@H+](Cc2c(C)noc2C)[C@@H]2CCCO[C@@H]21 ZINC000096187034 364407569 /nfs/dbraw/zinc/40/75/69/364407569.db2.gz HTPNSPFXWHUIHE-PMPSAXMXSA-N 1 0 292.379 2.226 40 30 CEEBRO [NH2+]=C(Cc1ccccc1)NOC(=O)c1ccccc1F ZINC000226102610 370329270 /nfs/dbraw/zinc/32/92/70/370329270.db2.gz SJJQSHNARIMQGW-UHFFFAOYSA-N 1 0 272.279 2.497 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000028295154 394481807 /nfs/dbraw/zinc/48/18/07/394481807.db2.gz CAFOVVIQRMNLMA-RBSFLKMASA-N 1 0 267.413 2.144 40 30 CEEBRO N#C[C@H]1C[NH2+]C[C@H]1c1cc(Br)cs1 ZINC000409424025 623496053 /nfs/dbraw/zinc/49/60/53/623496053.db2.gz WQTBLMOGXBWQPN-POYBYMJQSA-N 1 0 257.156 2.337 40 30 CEEBRO N#Cc1cccc(N[C@@H]2CO[C@@]3(CC[N@H+](CC4CC4)C3)C2)n1 ZINC000096047699 185073403 /nfs/dbraw/zinc/07/34/03/185073403.db2.gz NERRUHJNKBRYPI-RDJZCZTQSA-N 1 0 298.390 2.009 40 30 CEEBRO C[N@@H+]1CCC[C@]12CCCN(C(=O)c1cccc(C#N)c1)C2 ZINC000096071395 185087535 /nfs/dbraw/zinc/08/75/35/185087535.db2.gz QFRUUAHRQPAIDD-QGZVFWFLSA-N 1 0 283.375 2.259 40 30 CEEBRO N#CC1(c2ccccc2CSC(N)=[NH2+])CCOCC1 ZINC000004160054 343352925 /nfs/dbraw/zinc/35/29/25/343352925.db2.gz XQSAHKWTZGUCTG-UHFFFAOYSA-N 1 0 275.377 2.385 40 30 CEEBRO O=S1(=O)C[C@@H]([NH+]2CCCCC2)C=C(c2ccccc2)O1 ZINC000031768683 361718209 /nfs/dbraw/zinc/71/82/09/361718209.db2.gz RPNKDIXWQWVHQW-AWEZNQCLSA-N 1 0 293.388 2.242 40 30 CEEBRO C=CC[N@H+]1CCCC12CCN(c1ncc(F)cn1)CC2 ZINC000096063182 364399618 /nfs/dbraw/zinc/39/96/18/364399618.db2.gz WAYJZGHBBDUWIO-UHFFFAOYSA-N 1 0 276.359 2.237 40 30 CEEBRO C=CC[NH2+]C[C@H](O)COCCOc1ccc(C(C)C)cc1 ZINC000041690181 184553313 /nfs/dbraw/zinc/55/33/13/184553313.db2.gz RTWHNYQFDZWYLG-INIZCTEOSA-N 1 0 293.407 2.342 40 30 CEEBRO COc1c2c(cc3c1[C@H](C/C(C)=N\O)[N@H+](C)CC3)OCO2 ZINC000032110851 286188601 /nfs/dbraw/zinc/18/86/01/286188601.db2.gz YOYOJDLMJVKPRB-RCEBRVLHSA-N 1 0 292.335 2.193 40 30 CEEBRO C=CCOC1CC2(C1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096227822 264779860 /nfs/dbraw/zinc/77/98/60/264779860.db2.gz PZYHVFOUNNKMLK-UHFFFAOYSA-N 1 0 275.396 2.367 40 30 CEEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1ccccn1)C2 ZINC000096048212 185073120 /nfs/dbraw/zinc/07/31/20/185073120.db2.gz HAZNXIXBXLIDEU-IAGOWNOFSA-N 1 0 288.391 2.408 40 30 CEEBRO C=CCOCc1ncn2c1C[N@H+](CC1CC1)CCC2 ZINC000096059000 185079484 /nfs/dbraw/zinc/07/94/84/185079484.db2.gz FYJRPMBXBJJAFZ-UHFFFAOYSA-N 1 0 261.369 2.201 40 30 CEEBRO N#Cc1cnc2ccc(Cl)cc2c1N1CC[NH2+]CC1 ZINC000053994937 362503476 /nfs/dbraw/zinc/50/34/76/362503476.db2.gz RQAWLXIPACTIDX-UHFFFAOYSA-N 1 0 272.739 2.169 40 30 CEEBRO C=C(C)C[NH+]1CCN(Cc2cnc(C(C)C)nc2)CC1 ZINC000022931371 361589267 /nfs/dbraw/zinc/58/92/67/361589267.db2.gz RDWALOYQECNJMA-UHFFFAOYSA-N 1 0 274.412 2.294 40 30 CEEBRO C=CCOc1c(OC)cc(C[C@H](C)[NH3+])cc1OC ZINC000027213503 361650437 /nfs/dbraw/zinc/65/04/37/361650437.db2.gz ROINMNZLTKSBPR-JTQLQIEISA-N 1 0 251.326 2.158 40 30 CEEBRO O=S(=O)(O[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)c1ccccc1 ZINC000017467227 285045093 /nfs/dbraw/zinc/04/50/93/285045093.db2.gz CLNVSYGPHYJLMZ-LSDHHAIUSA-N 1 0 295.404 2.409 40 30 CEEBRO Cc1sc(NC(=O)C[n+]2cccc(C)c2)c(C#N)c1C ZINC000004967397 170046500 /nfs/dbraw/zinc/04/65/00/170046500.db2.gz DYMLHKJJNUSQDF-UHFFFAOYSA-O 1 0 286.380 2.471 40 30 CEEBRO CN(C)C(=[NH2+])Nc1nc2ccc(Cl)cc2s1 ZINC000006426056 273786723 /nfs/dbraw/zinc/78/67/23/273786723.db2.gz LOKOFGKUHVNUCS-UHFFFAOYSA-N 1 0 254.746 2.458 40 30 CEEBRO N#CCCOCC[NH2+]CCSC(=O)c1ccccc1 ZINC000001726569 526463327 /nfs/dbraw/zinc/46/33/27/526463327.db2.gz WGZPMNVQNICDAK-UHFFFAOYSA-N 1 0 278.377 2.080 40 30 CEEBRO CC1=C[C@@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@@H](C)C1 ZINC000004184524 528133554 /nfs/dbraw/zinc/13/35/54/528133554.db2.gz IQEPDWNNDXWUOP-PMPSAXMXSA-N 1 0 296.431 2.245 40 30 CEEBRO CCC(CC)C(=O)ONC(=[NH2+])Cc1ccc(OC)cc1 ZINC000004905776 282154940 /nfs/dbraw/zinc/15/49/40/282154940.db2.gz RVVRUOPRCYBTRY-UHFFFAOYSA-N 1 0 278.352 2.489 40 30 CEEBRO CNC(=O)[C@@H]1CCC[C@]12CC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000108532096 186222496 /nfs/dbraw/zinc/22/24/96/186222496.db2.gz ZJEHUXZSHPGIBN-FUHWJXTLSA-N 1 0 297.402 2.296 40 30 CEEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccccc1 ZINC000001581519 361209796 /nfs/dbraw/zinc/20/97/96/361209796.db2.gz LDBAJGGBMPCEDJ-ZHACJKMWSA-N 1 0 260.381 2.008 40 30 CEEBRO COc1cccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)c1 ZINC000031960780 361724362 /nfs/dbraw/zinc/72/43/62/361724362.db2.gz MRGDKRUSLBXIPN-KTKRTIGZSA-N 1 0 290.407 2.017 40 30 CEEBRO C=CC[N@H+]1CCC[C@@]12CCCN(c1ccc(C)nn1)C2 ZINC000096071465 364400225 /nfs/dbraw/zinc/40/02/25/364400225.db2.gz INSIWRZSLYTGEF-MRXNPFEDSA-N 1 0 272.396 2.406 40 30 CEEBRO N#CC(C#N)=CC(C(=O)c1ccccc1)[n+]1ccccc1 ZINC000100674859 364549842 /nfs/dbraw/zinc/54/98/42/364549842.db2.gz ATNRSSWKHNBTLE-LFIBNONCSA-N 1 0 273.295 2.320 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1[C@H](C)CCC[C@H]1C ZINC000035074982 277669687 /nfs/dbraw/zinc/66/96/87/277669687.db2.gz MOTGQRKAMWOHKT-KFWWJZLASA-N 1 0 267.413 2.429 40 30 CEEBRO CCCCCCC[n+]1cccc(C(=O)N2CCOCC2)c1 ZINC000002022807 361226368 /nfs/dbraw/zinc/22/63/68/361226368.db2.gz IPLAGMODOQYRJW-UHFFFAOYSA-N 1 0 291.415 2.417 40 30 CEEBRO C=CC[NH2+]Cc1cc(Br)c(O)c(OC)c1 ZINC000019875730 361564915 /nfs/dbraw/zinc/56/49/15/361564915.db2.gz JEQMORVKFGQRCP-UHFFFAOYSA-N 1 0 272.142 2.439 40 30 CEEBRO CC[C@@H](C)n1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869609 370323836 /nfs/dbraw/zinc/32/38/36/370323836.db2.gz CAZVSKISZXRJMI-GFCCVEGCSA-N 1 0 275.400 2.055 40 30 CEEBRO C(=NNC1=[NH+]CCCN1)c1ccc2ccccc2c1 ZINC000001645642 169732536 /nfs/dbraw/zinc/73/25/36/169732536.db2.gz PHLIIHPZJPKVJI-WOJGMQOQSA-N 1 0 252.321 2.113 40 30 CEEBRO C=CCN1C(=O)C[C@H]2[C@@H]1CC[N@@H+]2Cc1cccs1 ZINC000096245850 394677996 /nfs/dbraw/zinc/67/79/96/394677996.db2.gz ZAHPTFBJLCTNAO-STQMWFEESA-N 1 0 262.378 2.109 40 30 CEEBRO C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 ZINC000008254595 170327371 /nfs/dbraw/zinc/32/73/71/170327371.db2.gz CKZSAJMPUHAPPI-OFQRWUPVSA-N 1 0 299.443 2.317 40 30 biogenic,in-vitro CEEBRO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C#N)cc1 ZINC000008300010 264247380 /nfs/dbraw/zinc/24/73/80/264247380.db2.gz DROCPANJJFZHAC-BHYGNILZSA-N 1 0 295.386 2.184 40 30 biogenic,in-vitro CEEBRO C=CCN1CCC2(CC[NH+](Cc3ccccn3)CC2)C1=O ZINC000096046819 185073188 /nfs/dbraw/zinc/07/31/88/185073188.db2.gz QLFWBCCFIUPHTA-UHFFFAOYSA-N 1 0 285.391 2.082 40 30 CEEBRO C=CCNc1cc(N2CC[NH2+]CC2)c(Cl)cc1[N+](=O)[O-] ZINC000020161104 361581985 /nfs/dbraw/zinc/58/19/85/361581985.db2.gz HYEGNQSIVYQCIW-UHFFFAOYSA-N 1 0 296.758 2.256 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(F)c1 ZINC000096184344 364407464 /nfs/dbraw/zinc/40/74/64/364407464.db2.gz KIQIQGZGHYYBGF-JKSUJKDBSA-N 1 0 288.366 2.229 40 30 CEEBRO O/N=C1/CCC[C@@H]1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100964961 364552540 /nfs/dbraw/zinc/55/25/40/364552540.db2.gz YUGZMMAQUJSXPR-SCDSTIRESA-N 1 0 273.380 2.187 40 30 CEEBRO CCN(CC)c1ccc(/C=[NH+]/N2CCOCC2)cc1 ZINC000000282514 169596390 /nfs/dbraw/zinc/59/63/90/169596390.db2.gz OWQCVAGOYIOPDA-DTQAZKPQSA-N 1 0 261.369 2.199 40 30 CEEBRO Cc1ccc(C(=NNC(N)=[NH2+])c2ccccc2)cc1 ZINC000017325172 394468511 /nfs/dbraw/zinc/46/85/11/394468511.db2.gz ONEBAEZEDQNYBO-JXAWBTAJSA-N 1 0 252.321 2.021 40 30 CEEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(OC)cc1 ZINC000020503756 394472801 /nfs/dbraw/zinc/47/28/01/394472801.db2.gz FOCDHVZDCFCGAV-YESZJQIVSA-N 1 0 284.403 2.128 40 30 biogenic,in-vitro CEEBRO C=CC[N@@H+]1CC[C@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000306127566 518868237 /nfs/dbraw/zinc/86/82/37/518868237.db2.gz GCGFNGYMXMZFSO-CVEARBPZSA-N 1 0 281.359 2.033 40 30 CEEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cccnc1)C2 ZINC000096048216 185073336 /nfs/dbraw/zinc/07/33/36/185073336.db2.gz JVQNAVIHTRPEGN-IAGOWNOFSA-N 1 0 288.391 2.408 40 30 CEEBRO O=C(C[n+]1ccccc1)Nc1ccccc1Br ZINC000004129527 361302057 /nfs/dbraw/zinc/30/20/57/361302057.db2.gz NXVGCQMTCFAZBR-UHFFFAOYSA-O 1 0 292.156 2.375 40 30 CEEBRO [NH2+]=C(Cc1ccccc1)NOC(=O)c1ccccc1 ZINC000004416238 361316251 /nfs/dbraw/zinc/31/62/51/361316251.db2.gz FZZYITMHWMCGJB-UHFFFAOYSA-N 1 0 254.289 2.358 40 30 CEEBRO C=CCO[C@H]1C[N@@H+](Cc2scnc2C)[C@@H]2CCCO[C@@H]21 ZINC000096187050 364407077 /nfs/dbraw/zinc/40/70/77/364407077.db2.gz LZUCTNOVXBQNJL-IPYPFGDCSA-N 1 0 294.420 2.386 40 30 CEEBRO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccncc1)C2 ZINC000096214861 364413203 /nfs/dbraw/zinc/41/32/03/364413203.db2.gz UPZXNPZGCOCCFD-KRWDZBQOSA-N 1 0 285.391 2.338 40 30 CEEBRO [NH3+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100237383 364542450 /nfs/dbraw/zinc/54/24/50/364542450.db2.gz NBEAKYPCUNYGBT-VKHMYHEASA-N 1 0 293.129 2.164 40 30 CEEBRO COc1c2c(cc3c1[C@@H](C/C(C)=N\O)[N@H+](C)CC3)OCO2 ZINC000032110853 394488410 /nfs/dbraw/zinc/48/84/10/394488410.db2.gz YOYOJDLMJVKPRB-WIWNTQSISA-N 1 0 292.335 2.193 40 30 CEEBRO C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccco1 ZINC000096056511 185077053 /nfs/dbraw/zinc/07/70/53/185077053.db2.gz JNZWCJCKAAFUEF-ZIAGYGMSSA-N 1 0 260.337 2.031 40 30 CEEBRO N#Cc1ccc(NCCC2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000039956390 343436530 /nfs/dbraw/zinc/43/65/30/343436530.db2.gz OROADMDVVFWFCS-UHFFFAOYSA-N 1 0 274.324 2.268 40 30 CEEBRO C=CCN1C(=O)CC[C@]12CCC[N@H+](C[C@H]1CCOC1)CC2 ZINC000107225326 186163055 /nfs/dbraw/zinc/16/30/55/186163055.db2.gz HACDIRBCFJOWBD-WBVHZDCISA-N 1 0 292.423 2.056 40 30 CEEBRO C[NH+]1CCC(CC(=O)Nc2ccc(CC#N)cc2)CC1 ZINC000216893279 394452675 /nfs/dbraw/zinc/45/26/75/394452675.db2.gz YOXPIIKESPUPCO-UHFFFAOYSA-N 1 0 271.364 2.423 40 30 CEEBRO [NH2+]=C(NC(=S)N1CCCCC1)N1CCCCC1 ZINC000005566869 170114171 /nfs/dbraw/zinc/11/41/71/170114171.db2.gz DZWLSYYQJOCSEI-UHFFFAOYSA-N 1 0 254.403 2.179 40 30 CEEBRO C=CCc1cc(C(=O)NCCC[NH+](C)C)ccc1OC ZINC000014397555 170632758 /nfs/dbraw/zinc/63/27/58/170632758.db2.gz QGSVBEHQHMQYHR-UHFFFAOYSA-N 1 0 276.380 2.105 40 30 CEEBRO CCCCCC[C@@H](C)N(CCO)C(=O)C[n+]1ccccc1 ZINC000005973080 520112804 /nfs/dbraw/zinc/11/28/04/520112804.db2.gz UTQYGNAATHVXNB-MRXNPFEDSA-N 1 0 293.431 2.154 40 30 CEEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CC[N@@H+]2C1 ZINC000096082313 185092700 /nfs/dbraw/zinc/09/27/00/185092700.db2.gz OLSPEKQPLJRUEA-SJORKVTESA-N 1 0 290.382 2.287 40 30 CEEBRO CNC(=O)[C@H]1CCC[C@@]12CC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000108532108 186222665 /nfs/dbraw/zinc/22/26/65/186222665.db2.gz ZJEHUXZSHPGIBN-AEFFLSMTSA-N 1 0 297.402 2.296 40 30 CEEBRO COc1cc(C2(C#N)CC[NH+](C)CC2)cc(OC)c1OC ZINC000001577611 361208609 /nfs/dbraw/zinc/20/86/09/361208609.db2.gz XMTOQWYWCBHESW-UHFFFAOYSA-N 1 0 290.363 2.199 40 30 CEEBRO CCOC(=O)CC(=[NH+]c1cc(C)on1)N(CC)CC ZINC000001625353 361212296 /nfs/dbraw/zinc/21/22/96/361212296.db2.gz RKPNYZXGJATCOO-WYMLVPIESA-N 1 0 267.329 2.308 40 30 CEEBRO C=C(C)COc1ccccc1C[N@@H+]1CC[C@@H](CO)C1 ZINC000013570142 361433090 /nfs/dbraw/zinc/43/30/90/361433090.db2.gz DHVROPYUBUXQFV-CQSZACIVSA-N 1 0 261.365 2.456 40 30 CEEBRO Nc1cc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004763822 394456456 /nfs/dbraw/zinc/45/64/56/394456456.db2.gz QETBJFALSAGFLV-UHFFFAOYSA-O 1 0 271.384 2.342 40 30 CEEBRO C#C[C@@](C)(CC)OC[C@@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000012421390 394463207 /nfs/dbraw/zinc/46/32/07/394463207.db2.gz MQWLVIZKUISFFO-FZKCQIBNSA-N 1 0 267.413 2.144 40 30 CEEBRO CCC(=O)C1=C(SC(N)=[NH2+])CC(C)(C)CC1=O ZINC000005416817 276200525 /nfs/dbraw/zinc/20/05/25/276200525.db2.gz VDPQXLAKHOCORN-UHFFFAOYSA-N 1 0 254.355 2.235 40 30 CEEBRO CC1=C[C@@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 ZINC000004184521 528133168 /nfs/dbraw/zinc/13/31/68/528133168.db2.gz IQEPDWNNDXWUOP-OAGGEKHMSA-N 1 0 296.431 2.245 40 30 CEEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(N(C)C)cc1 ZINC000020503767 810780229 /nfs/dbraw/zinc/78/02/29/810780229.db2.gz WIPOCTSTWMKWRZ-JENIJYKNSA-N 1 0 297.446 2.186 40 30 biogenic,in-vitro CEEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1ccncc1)C2 ZINC000096048220 185072863 /nfs/dbraw/zinc/07/28/63/185072863.db2.gz MKNNWZQGPBVIOZ-IAGOWNOFSA-N 1 0 288.391 2.408 40 30 CEEBRO COc1ccc(CC[NH+]2CCC(/C=N/O)CC2)cc1 ZINC000083293255 344076445 /nfs/dbraw/zinc/07/64/45/344076445.db2.gz YNDCVEZPLGJNSS-FOWTUZBSSA-N 1 0 262.353 2.410 40 30 CEEBRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccc(Br)cc1 ZINC000260428526 344652532 /nfs/dbraw/zinc/65/25/32/344652532.db2.gz YLMNQDCQDBVXNW-MWLCHTKSSA-N 1 0 251.127 2.276 40 30 CEEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](CC=C)C2 ZINC000107711804 186188086 /nfs/dbraw/zinc/18/80/86/186188086.db2.gz WJFVTXIIYUAOMP-GJZGRUSLSA-N 1 0 251.370 2.246 40 30 CEEBRO CC(C)[C@H]([NH3+])C(=O)N(Cc1ccccc1C#N)C1CC1 ZINC000079420432 363598184 /nfs/dbraw/zinc/59/81/84/363598184.db2.gz QEEDBZIQSHCQGW-HNNXBMFYSA-N 1 0 271.364 2.033 40 30 CEEBRO N#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CC[N@@H+]3CC2CC2)c1 ZINC000096184413 364407289 /nfs/dbraw/zinc/40/72/89/364407289.db2.gz GNJGCSJVPNSGQS-DLBZAZTESA-N 1 0 295.386 2.257 40 30 CEEBRO N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CC[N@@H+]3CC2CC2)cc1 ZINC000096184420 364407612 /nfs/dbraw/zinc/40/76/12/364407612.db2.gz WBWARFAHNTVGAU-DLBZAZTESA-N 1 0 295.386 2.257 40 30 CEEBRO [NH2+]=C(NCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225233717 370287199 /nfs/dbraw/zinc/28/71/99/370287199.db2.gz UHLRHSVXJZKINQ-UHFFFAOYSA-N 1 0 289.270 2.056 40 30 CEEBRO O=C1c2ccccc2C2=C1N(O)[C@@H]1CCCC[C@H]1[N+]2=O ZINC000006196678 285023586 /nfs/dbraw/zinc/02/35/86/285023586.db2.gz VKUWNBOWUIAAQV-VXGBXAGGSA-N 1 0 271.296 2.346 40 30 CEEBRO CN(C)CC[N@H+](C)CCC(=O)/C=C\c1ccccc1 ZINC000023478115 394475249 /nfs/dbraw/zinc/47/52/49/394475249.db2.gz YBIAHEWOHLDHDX-KTKRTIGZSA-N 1 0 260.381 2.152 40 30 CEEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](CC=C)C2 ZINC000096039719 394675464 /nfs/dbraw/zinc/67/54/64/394675464.db2.gz WJFVTXIIYUAOMP-LSDHHAIUSA-N 1 0 251.370 2.246 40 30 CEEBRO N=C(NC(N)=[NH2+])Nc1ccc2c(ccc(Cl)c2Cl)c1 ZINC000006525026 170209993 /nfs/dbraw/zinc/20/99/93/170209993.db2.gz OKCLSMCTKZSRMH-UHFFFAOYSA-N 1 0 296.161 2.366 40 30 CEEBRO C=CC[N@@H+]1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21 ZINC000096040941 185069339 /nfs/dbraw/zinc/06/93/39/185069339.db2.gz RFSPAACZBLOUDH-PMPSAXMXSA-N 1 0 274.364 2.016 40 30 CEEBRO C=CCO[C@H]1C[C@@H]2CN(Cc3cccs3)CC[N@@H+]2C1 ZINC000096054961 185076104 /nfs/dbraw/zinc/07/61/04/185076104.db2.gz AXYZGCIXDFWSOS-KGLIPLIRSA-N 1 0 278.421 2.209 40 30 CEEBRO [NH2+]=C1c2ccccc2CN1CC(=O)c1ccc(Cl)cc1 ZINC000100810327 364550787 /nfs/dbraw/zinc/55/07/87/364550787.db2.gz NNOFMCUKNXPQSG-UHFFFAOYSA-O 1 0 285.754 2.454 40 30 CEEBRO N#Cc1ccc(-c2n[nH]c3c2[C@H]2CC[C@@H](C3)[NH2+]2)cc1 ZINC000096510292 394694373 /nfs/dbraw/zinc/69/43/73/394694373.db2.gz OFTCZGVUCMAJCK-NWDGAFQWSA-N 1 0 250.305 2.298 40 30 CEEBRO N#C[C@H]1CCC[C@@H]([NH2+][C@H]2c3ccccc3C[C@H]2O)C1 ZINC000185859597 327848526 /nfs/dbraw/zinc/84/85/26/327848526.db2.gz FOWXPBCKEJPSNW-ZCDTZLGTSA-N 1 0 256.349 2.317 40 30 CEEBRO CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC#N)C2 ZINC000002286929 326796875 /nfs/dbraw/zinc/79/68/75/326796875.db2.gz SDQDSZGBWUYDAM-HEHGZKQESA-N 1 0 279.404 2.344 40 30 CEEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](CC1CCOCC1)C2 ZINC000096048229 185073231 /nfs/dbraw/zinc/07/32/31/185073231.db2.gz NZOCQYFDIKMNNM-DLBZAZTESA-N 1 0 295.423 2.239 40 30 CEEBRO C=CCOC[C@@H]1CCC[C@@]12C[N@H+](CC1CC1)CCO2 ZINC000096051893 185074957 /nfs/dbraw/zinc/07/49/57/185074957.db2.gz OQAUXXBVQZCSNZ-JKSUJKDBSA-N 1 0 265.397 2.470 40 30 CEEBRO NC(=[NH2+])Nc1nc2cc(C(F)(F)F)ccc2s1 ZINC000137759003 366547685 /nfs/dbraw/zinc/54/76/85/366547685.db2.gz LTTQMCLAWPKCKV-UHFFFAOYSA-N 1 0 260.244 2.220 40 30 CEEBRO N#Cc1ccc(N)cc1OCCC[NH+]1CCCCC1 ZINC000001661278 361214816 /nfs/dbraw/zinc/21/48/16/361214816.db2.gz DKYCNIOGPKUGBC-UHFFFAOYSA-N 1 0 259.353 2.395 40 30 CEEBRO C[C@H](O)CC#CC[N@@H+]1CCC[C@H](c2cccnc2)C1 ZINC000004187405 361304054 /nfs/dbraw/zinc/30/40/54/361304054.db2.gz DBPAGPQKWSYXFH-HOCLYGCPSA-N 1 0 258.365 2.035 40 30 CEEBRO C[C@H](S)C[NH2+]CCSC(=O)c1ccccc1 ZINC000005420323 170097200 /nfs/dbraw/zinc/09/72/00/170097200.db2.gz ZTRQBZQBXGRWQB-JTQLQIEISA-N 1 0 255.408 2.468 40 30 CEEBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(C)CCOCC1)C2 ZINC000002282328 326796550 /nfs/dbraw/zinc/79/65/50/326796550.db2.gz YVKUJXABNDTVLV-JJRVBVJISA-N 1 0 296.431 2.221 40 30 CEEBRO CN(/N=C/c1ccc(Cl)cc1)C1=[NH+]CCCCN1 ZINC000001643158 361213793 /nfs/dbraw/zinc/21/37/93/361213793.db2.gz FHXDSLAHNPYWMB-LICLKQGHSA-N 1 0 264.760 2.345 40 30 CEEBRO CC1=C[C@@H](C)[C@@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 ZINC000001777585 361222456 /nfs/dbraw/zinc/22/24/56/361222456.db2.gz IQEPDWNNDXWUOP-BZUAXINKSA-N 1 0 296.431 2.245 40 30 CEEBRO C=CCN1CC[N@H+](CC2CCOCC2)Cc2cccnc21 ZINC000096198893 364408459 /nfs/dbraw/zinc/40/84/59/364408459.db2.gz ORBPASBHCHMMJC-UHFFFAOYSA-N 1 0 287.407 2.316 40 30 CEEBRO C=CCO[C@H]1CC[N@H+]([C@@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200540 364410368 /nfs/dbraw/zinc/41/03/68/364410368.db2.gz KZYYQSJIOGPBRI-IKGGRYGDSA-N 1 0 288.391 2.059 40 30 CEEBRO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](CC1CC1)C2 ZINC000096056930 394675764 /nfs/dbraw/zinc/67/57/64/394675764.db2.gz QGMKTRYGJBEFCK-JKSUJKDBSA-N 1 0 265.397 2.470 40 30 CEEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](CC1CC1)C2 ZINC000096048227 394676151 /nfs/dbraw/zinc/67/61/51/394676151.db2.gz SWZUIJKGMWHZFO-GJZGRUSLSA-N 1 0 251.370 2.223 40 30 CEEBRO CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(C)CCOCC1)C2 ZINC000002282329 326796655 /nfs/dbraw/zinc/79/66/55/326796655.db2.gz YVKUJXABNDTVLV-CPUCHLNUSA-N 1 0 296.431 2.221 40 30 CEEBRO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2ccccn2)O1 ZINC000096056391 185077544 /nfs/dbraw/zinc/07/75/44/185077544.db2.gz FRYRWZDNAOFROQ-BRWVUGGUSA-N 1 0 288.391 2.406 40 30 CEEBRO C=CCOc1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000048609071 362292956 /nfs/dbraw/zinc/29/29/56/362292956.db2.gz ZANQPWBYUBGTGZ-UHFFFAOYSA-N 1 0 274.364 2.075 40 30 CEEBRO Cc1ccc(S(=O)(=O)OCC2CC[NH+](C)CC2)cc1 ZINC000079436973 363600087 /nfs/dbraw/zinc/60/00/87/363600087.db2.gz KGIUQTPMUVORCS-UHFFFAOYSA-N 1 0 283.393 2.042 40 30 CEEBRO C[NH+](C)CCSC1=CC(=O)c2ccccc2C1=O ZINC000001761010 361222421 /nfs/dbraw/zinc/22/24/21/361222421.db2.gz ZVZQJKLQRFVBRY-UHFFFAOYSA-N 1 0 261.346 2.244 40 30 CEEBRO N#Cc1cccc(NC(=O)[C@@H]([NH3+])Cc2ccccc2)c1 ZINC000011754356 361363676 /nfs/dbraw/zinc/36/36/76/361363676.db2.gz TWAURBZTDDFVCK-HNNXBMFYSA-N 1 0 265.316 2.067 40 30 CEEBRO CC(C)(C)OC(=O)NC[C@H]([NH3+])c1ccc(C#N)cc1 ZINC000019796199 361554619 /nfs/dbraw/zinc/55/46/19/361554619.db2.gz ZJNKSPDTTKZYJZ-LBPRGKRZSA-N 1 0 261.325 2.083 40 30 CEEBRO C=CCCC(=O)N1CCC2(CC1)C[C@H]([NH+](C)C)CCO2 ZINC000108525535 364716268 /nfs/dbraw/zinc/71/62/68/364716268.db2.gz PXIDAWMNZFIJML-CQSZACIVSA-N 1 0 280.412 2.054 40 30 CEEBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)NC1CCCCC1 ZINC000225233429 370287185 /nfs/dbraw/zinc/28/71/85/370287185.db2.gz WLAGVVFNAGSQIP-UHFFFAOYSA-N 1 0 263.301 2.049 40 30 CEEBRO N#Cc1cccc(C[N@H+]2CC[C@@H](O)[C@@H]2Cc2cccnc2)c1 ZINC000096200102 256819550 /nfs/dbraw/zinc/81/95/50/256819550.db2.gz LQTPCRAWZSWXNH-ZWKOTPCHSA-N 1 0 293.370 2.131 40 30 CEEBRO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccccc2)cc1 ZINC000078502120 400243999 /nfs/dbraw/zinc/24/39/99/400243999.db2.gz YFAGJTFXYIGMHA-UHFFFAOYSA-N 1 0 284.315 2.367 40 30 CEEBRO CC(=O)Nc1cc[n+]([C@H](C)C(=O)c2ccccc2)cc1 ZINC000004950121 170044925 /nfs/dbraw/zinc/04/49/25/170044925.db2.gz UZEHELNEMMNIJU-GFCCVEGCSA-O 1 0 269.324 2.376 40 30 CEEBRO CC[NH+](CC)CCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] ZINC000007380025 170281396 /nfs/dbraw/zinc/28/13/96/170281396.db2.gz HMXYVOWVSXJRKD-UHFFFAOYSA-N 1 0 287.323 2.092 40 30 CEEBRO C=CCNC(=O)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000038832433 174157074 /nfs/dbraw/zinc/15/70/74/174157074.db2.gz SXGHAMJGNWJYEQ-OAHLLOKOSA-N 1 0 258.365 2.201 40 30 CEEBRO NC(=[NH2+])SC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000004642950 274932012 /nfs/dbraw/zinc/93/20/12/274932012.db2.gz LGWQJRYHGAZIAB-UHFFFAOYSA-N 1 0 266.709 2.143 40 30 CEEBRO CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]\n1cnnc1 ZINC000100916812 277217321 /nfs/dbraw/zinc/21/73/21/277217321.db2.gz OJQDNCSKUPMUTC-HECFVYJASA-N 1 0 267.336 2.424 40 30 CEEBRO CCCCCC[C@H](C)N(CCO)C(=O)C[n+]1ccccc1 ZINC000001677618 528153109 /nfs/dbraw/zinc/15/31/09/528153109.db2.gz UTQYGNAATHVXNB-INIZCTEOSA-N 1 0 293.431 2.154 40 30 CEEBRO O=C(C[n+]1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004902532 361327927 /nfs/dbraw/zinc/32/79/27/361327927.db2.gz QBWYFZLGPAHJPH-UHFFFAOYSA-O 1 0 292.702 2.174 40 30 CEEBRO C#CC[n+]1cc(Br)cc(Br)c1 ZINC000005368597 394457983 /nfs/dbraw/zinc/45/79/83/394457983.db2.gz IMFYRJUNJGKXEH-UHFFFAOYSA-N 1 0 275.951 2.132 40 30 CEEBRO C=CCN1C[C@@H]2C[N@@H+](Cc3ccc(C)s3)C[C@@H]2C1=O ZINC000096245010 394678344 /nfs/dbraw/zinc/67/83/44/394678344.db2.gz IHZGYXVOXZETOV-JSGCOSHPSA-N 1 0 276.405 2.133 40 30 CEEBRO CN(C)c1cc[n+](CC(=O)N2CCCc3ccccc32)cc1 ZINC000004967390 170046447 /nfs/dbraw/zinc/04/64/47/170046447.db2.gz ORSFCEYVMRJAPO-UHFFFAOYSA-N 1 0 296.394 2.020 40 30 CEEBRO C=CCO[C@H]1C[C@H]2CN(Cc3ccsc3)CC[N@@H+]2C1 ZINC000096054971 185075835 /nfs/dbraw/zinc/07/58/35/185075835.db2.gz NAKFFNJBZIGNJP-GJZGRUSLSA-N 1 0 278.421 2.209 40 30 CEEBRO C=CCN1C(=O)CC[C@@]12CCC[N@H+](C[C@H]1CCOC1)CC2 ZINC000107225330 186163274 /nfs/dbraw/zinc/16/32/74/186163274.db2.gz HACDIRBCFJOWBD-NVXWUHKLSA-N 1 0 292.423 2.056 40 30 CEEBRO CC[NH+](CC)CCOC(=O)[C@@H]1O[C@H]1c1ccccc1 ZINC000001691396 361217562 /nfs/dbraw/zinc/21/75/62/361217562.db2.gz BQITUCOPGKNCRG-UONOGXRCSA-N 1 0 263.337 2.012 40 30 CEEBRO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(Cl)c2C)n1 ZINC000017022799 361502288 /nfs/dbraw/zinc/50/22/88/361502288.db2.gz YJLLFZKPWOOATQ-UHFFFAOYSA-N 1 0 291.742 2.098 40 30 CEEBRO C=CC[N@H+]1CCC[C@]12CCCN(c1ccc(C)nn1)C2 ZINC000096071464 364399544 /nfs/dbraw/zinc/39/95/44/364399544.db2.gz INSIWRZSLYTGEF-INIZCTEOSA-N 1 0 272.396 2.406 40 30 CEEBRO C#C[C@]1(O)CCCC[C@@H]1[NH2+]CCc1ccc(OC)cc1 ZINC000226097741 130819922 /nfs/dbraw/zinc/81/99/22/130819922.db2.gz LPGXTJJLCKXELC-IRXDYDNUSA-N 1 0 273.376 2.134 40 30 CEEBRO C=CCOC[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2CC1CC1 ZINC000253378025 131141841 /nfs/dbraw/zinc/14/18/41/131141841.db2.gz YZNOWRGIXREDML-KKUMJFAQSA-N 1 0 251.370 2.078 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000035074978 394493627 /nfs/dbraw/zinc/49/36/27/394493627.db2.gz CAFOVVIQRMNLMA-KKUMJFAQSA-N 1 0 267.413 2.144 40 30 CEEBRO COc1ccc2c(c1O)C1=CC(=O)CC[C@]13CC[N@@H+](C)[C@H]3C2 ZINC000005046164 170060572 /nfs/dbraw/zinc/06/05/72/170060572.db2.gz DVKQWZBRBGLGDK-YJBOKZPZSA-N 1 0 299.370 2.394 40 30 CEEBRO CCCCC/C=[NH+]/n1cnnc1-n1nc(C)cc1C ZINC000005614701 260018710 /nfs/dbraw/zinc/01/87/10/260018710.db2.gz NNDOGFBQLPXYHP-OVCLIPMQSA-N 1 0 260.345 2.495 40 30 CEEBRO C=CCN1CCC2(CC[NH+](Cc3ccncc3)CC2)C1=O ZINC000096046821 185072458 /nfs/dbraw/zinc/07/24/58/185072458.db2.gz PRXKQVLZTYLMGY-UHFFFAOYSA-N 1 0 285.391 2.082 40 30 CEEBRO C=CCO[C@@H]1C[C@H]2CN(Cc3ccsc3)CC[N@@H+]2C1 ZINC000096054970 185076355 /nfs/dbraw/zinc/07/63/55/185076355.db2.gz NAKFFNJBZIGNJP-LSDHHAIUSA-N 1 0 278.421 2.209 40 30 CEEBRO C=CCOc1cccc(NC(=S)NCC[NH+](C)C)c1 ZINC000063790950 362775665 /nfs/dbraw/zinc/77/56/65/362775665.db2.gz MVHWPKVFTMXXQT-UHFFFAOYSA-N 1 0 279.409 2.099 40 30 CEEBRO C=CC[N+](C)(C)CCOc1ccc(NC(C)=O)cc1 ZINC000000307736 361159186 /nfs/dbraw/zinc/15/91/86/361159186.db2.gz ATWHYDLNZQICKF-UHFFFAOYSA-O 1 0 263.361 2.286 40 30 CEEBRO Cn1cc(C(=O)C[n+]2ccccc2)c2ccccc21 ZINC000001630256 361212713 /nfs/dbraw/zinc/21/27/13/361212713.db2.gz DQDRXDHIDGUUAM-UHFFFAOYSA-N 1 0 251.309 2.349 40 30 CEEBRO COc1ccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)cc1 ZINC000031960392 361724064 /nfs/dbraw/zinc/72/40/64/361724064.db2.gz ABAQDPTUBKTTAD-FLIBITNWSA-N 1 0 290.407 2.017 40 30 CEEBRO COc1c(Br)cc(C#N)cc1C[NH+](C)C ZINC000225723006 394469221 /nfs/dbraw/zinc/46/92/21/394469221.db2.gz RXYRNVKIQOUBDE-UHFFFAOYSA-N 1 0 269.142 2.391 40 30 CEEBRO Cc1cc[n+](CC(=O)N2CCCc3ccccc32)cc1 ZINC000004967399 280712795 /nfs/dbraw/zinc/71/27/95/280712795.db2.gz ZOJVGQWSRDHLDY-UHFFFAOYSA-N 1 0 267.352 2.262 40 30 CEEBRO C=CCO[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)CC[N@@H+]2C1 ZINC000096082315 185092097 /nfs/dbraw/zinc/09/20/97/185092097.db2.gz OLSPEKQPLJRUEA-IRXDYDNUSA-N 1 0 290.382 2.287 40 30 CEEBRO O=S(=O)(O[C@H]1CCC[N@@H+]2CCCC[C@@H]12)c1ccccc1 ZINC000017467231 285045047 /nfs/dbraw/zinc/04/50/47/285045047.db2.gz CLNVSYGPHYJLMZ-GJZGRUSLSA-N 1 0 295.404 2.409 40 30 CEEBRO CCOC(=O)C[n+]1ccc2c3ccc(OC)cc3[nH]c2c1C ZINC000001562792 169714389 /nfs/dbraw/zinc/71/43/89/169714389.db2.gz UZVSQUZNQLOVCM-UHFFFAOYSA-O 1 0 299.350 2.489 40 30 CEEBRO Cc1ccc(NC(=O)[C@H](C)[n+]2ccccc2)cc1[N+](=O)[O-] ZINC000003152759 169860797 /nfs/dbraw/zinc/86/07/97/169860797.db2.gz YQOPFILXEFXBQU-LBPRGKRZSA-O 1 0 286.311 2.390 40 30 CEEBRO O=C1c2ccccc2C(=O)C(SC2=[NH+]CCN2)=C1Cl ZINC000001679840 275031281 /nfs/dbraw/zinc/03/12/81/275031281.db2.gz QLNJXUVDJJVMFO-UHFFFAOYSA-N 1 0 292.747 2.208 40 30 CEEBRO CC[NH+](CC)CCOC(=O)[C@H]1O[C@H]1c1ccccc1 ZINC000001691397 279107799 /nfs/dbraw/zinc/10/77/99/279107799.db2.gz BQITUCOPGKNCRG-KBPBESRZSA-N 1 0 263.337 2.012 40 30 CEEBRO COC[C@H]1CC[C@H]2[C@H](CC[N@@H+]2Cc2cccc(C#N)c2)O1 ZINC000096186610 364407416 /nfs/dbraw/zinc/40/74/16/364407416.db2.gz LYZFZVHZDKLENZ-IKGGRYGDSA-N 1 0 286.375 2.327 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000028295156 394481613 /nfs/dbraw/zinc/48/16/13/394481613.db2.gz CAFOVVIQRMNLMA-QLFBSQMISA-N 1 0 267.413 2.144 40 30 CEEBRO C=CCOC[C@@]12CCCO[C@@H]1CC[N@H+](CC1CC1)C2 ZINC000096056927 394675395 /nfs/dbraw/zinc/67/53/95/394675395.db2.gz QGMKTRYGJBEFCK-CVEARBPZSA-N 1 0 265.397 2.470 40 30 CEEBRO N#Cc1c(N)n(-c2cc[nH+]cc2)nc1C1CCCC1 ZINC000039954931 174178466 /nfs/dbraw/zinc/17/84/66/174178466.db2.gz ZPFWGRMAXFDXHR-UHFFFAOYSA-N 1 0 253.309 2.379 40 30 CEEBRO COc1ccc2c(c1O)[C@]13CC[N@H+](C)[C@H](C2)[C@@H]1C=CC(=O)C3 ZINC000034827628 295277704 /nfs/dbraw/zinc/27/77/04/295277704.db2.gz SLJDAVMWFVYEFI-IYOUNJFTSA-N 1 0 299.370 2.044 40 30 CEEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](Cc1ccccn1)C2 ZINC000096048213 185073485 /nfs/dbraw/zinc/07/34/85/185073485.db2.gz HAZNXIXBXLIDEU-DLBZAZTESA-N 1 0 288.391 2.408 40 30 CEEBRO Cc1nsc(-c2ccc(N=[N+]3C=CN(C)C=C3)nn2)n1 ZINC000584905971 345005219 /nfs/dbraw/zinc/00/52/19/345005219.db2.gz DVGRWBFDMTVKMW-HTGIGCANSA-N 1 0 286.344 2.379 40 30 CEEBRO CC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)CC[NH+](C)C ZINC000001585815 361209918 /nfs/dbraw/zinc/20/99/18/361209918.db2.gz IWCDVLDAGYFXMM-UVTDQMKNSA-N 1 0 290.319 2.088 40 30 CEEBRO Cc1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001667260 361215287 /nfs/dbraw/zinc/21/52/87/361215287.db2.gz BFWWDUMUANVBEJ-UHFFFAOYSA-N 1 0 257.269 2.074 40 30 CEEBRO C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1 ZINC000096184335 364407209 /nfs/dbraw/zinc/40/72/09/364407209.db2.gz NRSOYNOSZBIZAI-QWHCGFSZSA-N 1 0 262.378 2.223 40 30 CEEBRO C=CC[N@H+]1CCCC12CCN(c1ncc(C)cn1)CC2 ZINC000096159377 364402525 /nfs/dbraw/zinc/40/25/25/364402525.db2.gz RPQASEFZGYKIFM-UHFFFAOYSA-N 1 0 272.396 2.406 40 30 CEEBRO C=CCCC(=O)N1CCC2(CC1)C[C@@H]([NH+](C)C)CCO2 ZINC000108525532 364715968 /nfs/dbraw/zinc/71/59/68/364715968.db2.gz PXIDAWMNZFIJML-AWEZNQCLSA-N 1 0 280.412 2.054 40 30 CEEBRO COc1c2c(cc3c1[C@@H](C/C(C)=N/O)[N@H+](C)CC3)OCO2 ZINC000100747607 394706082 /nfs/dbraw/zinc/70/60/82/394706082.db2.gz YOYOJDLMJVKPRB-LKBVRNOZSA-N 1 0 292.335 2.193 40 30 CEEBRO C#CCC(C)(C)OC[C@H](O)C[NH+]1[C@@H](C)CCC[C@@H]1C ZINC000028295193 276774594 /nfs/dbraw/zinc/77/45/94/276774594.db2.gz MOTGQRKAMWOHKT-SOUVJXGZSA-N 1 0 267.413 2.429 40 30 CEEBRO CC[NH+]1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 ZINC000225823470 279263064 /nfs/dbraw/zinc/26/30/64/279263064.db2.gz QHJOHFKRSAQTKV-UHFFFAOYSA-N 1 0 270.332 2.378 40 30 CEEBRO CC1(c2ccc[n+](CC(=O)c3ccccc3)c2)OCCO1 ZINC000001708649 528060845 /nfs/dbraw/zinc/06/08/45/528060845.db2.gz VFTQGMWEYGZUDA-UHFFFAOYSA-N 1 0 284.335 2.077 40 30 CEEBRO CC(C)[C@H]([NH3+])C(=O)N(Cc1ccccc1C#N)C(C)C ZINC000079420406 363598348 /nfs/dbraw/zinc/59/83/48/363598348.db2.gz TVYNQIKMNXUHHD-HNNXBMFYSA-N 1 0 273.380 2.279 40 30 CEEBRO C#CCOc1cccc(CN2CC[NH+](CC(=C)C)CC2)c1 ZINC000023247818 361596686 /nfs/dbraw/zinc/59/66/86/361596686.db2.gz JMHGINIEVMWLDC-UHFFFAOYSA-N 1 0 284.403 2.392 40 30 CEEBRO O/N=C1\[C@H](N2CC[NH+]=C2c2ccccc2)[C@@H]2CC[C@H]1C2 ZINC000104860789 364698670 /nfs/dbraw/zinc/69/86/70/364698670.db2.gz UNDLIDLRRPVYOG-QGCVYKAKSA-N 1 0 269.348 2.378 40 30 CEEBRO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH2+]CC2)n1 ZINC000585290696 345010561 /nfs/dbraw/zinc/01/05/61/345010561.db2.gz UDILGRKWKOCUFL-UHFFFAOYSA-N 1 0 294.362 2.262 40 30 CEEBRO CNC(=O)[C@@H]1CCC[C@@]12CC[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000108532103 186221732 /nfs/dbraw/zinc/22/17/32/186221732.db2.gz ZJEHUXZSHPGIBN-WMZOPIPTSA-N 1 0 297.402 2.296 40 30 CEEBRO COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000001749893 291168714 /nfs/dbraw/zinc/16/87/14/291168714.db2.gz KQFMSEDFMUSEJD-JJRVBVJISA-N 1 0 298.447 2.467 40 30 CEEBRO CCCCO/C=C/C#C[C@@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000009242544 394461773 /nfs/dbraw/zinc/46/17/73/394461773.db2.gz MBUQRHNOWHNVIX-PQQJHVPDSA-N 1 0 265.397 2.411 40 30 CEEBRO CC(=Cc1ccccc1)C(=O)C(CN(C)C)C[NH+](C)C ZINC000031771952 394487083 /nfs/dbraw/zinc/48/70/83/394487083.db2.gz GOLDIDAFXKZTNL-SDNWHVSQSA-N 1 0 274.408 2.398 40 30 CEEBRO COc1ccccc1C(=O)ONC(=[NH2+])Cc1ccccc1 ZINC000078484995 400244733 /nfs/dbraw/zinc/24/47/33/400244733.db2.gz FITZWVUEIQDXLL-UHFFFAOYSA-N 1 0 284.315 2.367 40 30 CEEBRO Cc1ccc(C(=NNC(N)=[NH2+])c2ccc(C)cc2)cc1 ZINC000006522447 274736292 /nfs/dbraw/zinc/73/62/92/274736292.db2.gz OCBYDXDAZVRHHG-UHFFFAOYSA-N 1 0 266.348 2.329 40 30 CEEBRO C=CCO[C@@H]1C[C@@H]2CN(Cc3cccs3)CC[N@@H+]2C1 ZINC000096054960 185076695 /nfs/dbraw/zinc/07/66/95/185076695.db2.gz AXYZGCIXDFWSOS-ZIAGYGMSSA-N 1 0 278.421 2.209 40 30 CEEBRO CN(C)CC(C[NH+](C)C)C(=O)C=Cc1ccccc1 ZINC000017131243 361505502 /nfs/dbraw/zinc/50/55/02/361505502.db2.gz LDBAJGGBMPCEDJ-KHPPLWFESA-N 1 0 260.381 2.008 40 30 CEEBRO CC(C)(C)OC(=O)NC[C@H]([NH3+])c1ccccc1C#N ZINC000019796167 361555462 /nfs/dbraw/zinc/55/54/62/361555462.db2.gz HTAJNMYHEPBDIM-LBPRGKRZSA-N 1 0 261.325 2.083 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(OC)cc1 ZINC000096184370 364407257 /nfs/dbraw/zinc/40/72/57/364407257.db2.gz CNIARUGTOSULGG-JKSUJKDBSA-N 1 0 286.375 2.170 40 30 CEEBRO Cc1ncnc2c1CC[N@H+](Cc1cccc(C#N)c1)CC2 ZINC000096254956 364418777 /nfs/dbraw/zinc/41/87/77/364418777.db2.gz YRYFUJIIRDAMFE-UHFFFAOYSA-N 1 0 278.359 2.258 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@H]1CCN2Cc1c(C)noc1C ZINC000306142677 376541330 /nfs/dbraw/zinc/54/13/30/376541330.db2.gz XGGLAMOMZZVEOZ-HUUCEWRRSA-N 1 0 261.369 2.126 40 30 CEEBRO CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21 ZINC000004713925 170003556 /nfs/dbraw/zinc/00/35/56/170003556.db2.gz HXZISDJOJKSRSG-UHFFFAOYSA-N 1 0 266.342 2.069 40 30 CEEBRO CC[NH+]1CCC2(C=C(c3ccccc3)NC(=O)[C@@H]2C#N)CC1 ZINC000019624363 276152495 /nfs/dbraw/zinc/15/24/95/276152495.db2.gz OMWMQCSDXFJNES-HNNXBMFYSA-N 1 0 295.386 2.399 40 30 CEEBRO COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@@H]3[N@H+](C)CC2 ZINC000031291696 277395236 /nfs/dbraw/zinc/39/52/36/277395236.db2.gz PNJUPRNTSWJWAX-ZDUSSCGKSA-N 1 0 297.354 2.266 40 30 in-man CEEBRO N#Cc1ccc(Nc2nc([C@H]3CCCC[NH2+]3)cs2)cn1 ZINC000585291103 345010526 /nfs/dbraw/zinc/01/05/26/345010526.db2.gz KFCSBQRJNRWBEB-GFCCVEGCSA-N 1 0 285.376 2.390 40 30 CEEBRO CCCCOS(=O)(=O)c1ccc([N+](C)(C)C)cc1 ZINC000001565531 361208943 /nfs/dbraw/zinc/20/89/43/361208943.db2.gz QKGIDBWMTVMYBR-UHFFFAOYSA-N 1 0 272.390 2.389 40 30 CEEBRO Cc1ccc(NC(=O)[C@@H](C)[n+]2ccccc2)cc1[N+](=O)[O-] ZINC000003152758 361264660 /nfs/dbraw/zinc/26/46/60/361264660.db2.gz YQOPFILXEFXBQU-GFCCVEGCSA-O 1 0 286.311 2.390 40 30 CEEBRO C[C@H](O)CC#CC[N@@H+]1CCC[C@@H](c2cccnc2)C1 ZINC000015276558 361469367 /nfs/dbraw/zinc/46/93/67/361469367.db2.gz DBPAGPQKWSYXFH-GOEBONIOSA-N 1 0 258.365 2.035 40 30 CEEBRO C=CC[NH2+]Cc1cc(-c2ccccc2)cn2nnnc12 ZINC000019016082 361519892 /nfs/dbraw/zinc/51/98/92/361519892.db2.gz BHYURTGVMFSQCG-UHFFFAOYSA-N 1 0 265.320 2.067 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccccc1F ZINC000096184361 364407385 /nfs/dbraw/zinc/40/73/85/364407385.db2.gz NEZVINXRFKCHQT-LSDHHAIUSA-N 1 0 274.339 2.301 40 30 CEEBRO CCCCCn1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225869647 370323869 /nfs/dbraw/zinc/32/38/69/370323869.db2.gz IOPKFLUGRRUGJW-UHFFFAOYSA-N 1 0 289.427 2.274 40 30 CEEBRO C=CC[N@@H+]1CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000306127567 376540780 /nfs/dbraw/zinc/54/07/80/376540780.db2.gz GCGFNGYMXMZFSO-HZPDHXFCSA-N 1 0 281.359 2.033 40 30 CEEBRO Cc1ccc(C(=NNC(N)=[NH2+])c2ccccc2)cc1 ZINC000006522382 394458985 /nfs/dbraw/zinc/45/89/85/394458985.db2.gz ONEBAEZEDQNYBO-NBVRZTHBSA-N 1 0 252.321 2.021 40 30 CEEBRO CCCOc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 ZINC000003068289 520333449 /nfs/dbraw/zinc/33/34/49/520333449.db2.gz QNWKHFGFMOEAMD-UHFFFAOYSA-N 1 0 278.372 2.135 40 30 CEEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](Cc1ccccn1)C2 ZINC000096048215 185072873 /nfs/dbraw/zinc/07/28/73/185072873.db2.gz HAZNXIXBXLIDEU-IRXDYDNUSA-N 1 0 288.391 2.408 40 30 CEEBRO C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](Cc1ccncc1)C2 ZINC000096048221 185073156 /nfs/dbraw/zinc/07/31/56/185073156.db2.gz MKNNWZQGPBVIOZ-DLBZAZTESA-N 1 0 288.391 2.408 40 30 CEEBRO N#C[C@H]1C[NH2+]C[C@H]1c1ccc(Br)cc1 ZINC000260428530 344652755 /nfs/dbraw/zinc/65/27/55/344652755.db2.gz YLMNQDCQDBVXNW-ONGXEEELSA-N 1 0 251.127 2.276 40 30 CEEBRO COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ZINC000002290836 361231783 /nfs/dbraw/zinc/23/17/83/361231783.db2.gz KQFMSEDFMUSEJD-CPUCHLNUSA-N 1 0 298.447 2.467 40 30 CEEBRO C[C@@H]1C[C@@](O)(C#CCN(C)c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000004456040 361317434 /nfs/dbraw/zinc/31/74/34/361317434.db2.gz GDXDUROGMQXTIE-NUJGCVRESA-N 1 0 286.419 2.217 40 30 CEEBRO C[NH+]1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 ZINC000174440669 368023148 /nfs/dbraw/zinc/02/31/48/368023148.db2.gz CBYDSBKXULQQHW-UHFFFAOYSA-N 1 0 257.337 2.033 40 30 CEEBRO C=CCN1CC[C@H]2C[N@H+](Cc3ccsc3)C[C@@H]2C1=O ZINC000096249047 394677832 /nfs/dbraw/zinc/67/78/32/394677832.db2.gz OIJPZYBUMLEGJG-KBPBESRZSA-N 1 0 276.405 2.214 40 30 CEEBRO CCc1ccc(C(=O)/C=C/[n+]2ccc(N)cc2)cc1 ZINC000005470930 170102355 /nfs/dbraw/zinc/10/23/55/170102355.db2.gz ZDCNNSYMWHRZMR-FMIVXFBMSA-O 1 0 253.325 2.472 40 30 CEEBRO C#C[C@H]1CN2CC[C@H]1C[C@@H]2C[NH2+]Cc1ccc(F)cc1 ZINC000020503768 810780713 /nfs/dbraw/zinc/78/07/13/810780713.db2.gz IGOMPPPXOPUFCJ-YQQAZPJKSA-N 1 0 272.367 2.259 40 30 biogenic,in-vitro CEEBRO C=CC[N@H+]1CC[C@H]2[C@H]1CCN2Cc1c(C)noc1C ZINC000096184325 344239332 /nfs/dbraw/zinc/23/93/32/344239332.db2.gz XGGLAMOMZZVEOZ-CABCVRRESA-N 1 0 261.369 2.126 40 30 CEEBRO C=CC[N@@H+]1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1 ZINC000096184367 364406344 /nfs/dbraw/zinc/40/63/44/364406344.db2.gz GCGFNGYMXMZFSO-HOTGVXAUSA-N 1 0 281.359 2.033 40 30 CEEBRO C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)c1cccn1C)C2 ZINC000096214867 394678239 /nfs/dbraw/zinc/67/82/39/394678239.db2.gz HXEBXTLPLDTOFK-QGZVFWFLSA-N 1 0 287.407 2.282 40 30 CEEBRO O=C(C[n+]1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000001595141 538736024 /nfs/dbraw/zinc/73/60/24/538736024.db2.gz STTIFZCMDMFGIF-UHFFFAOYSA-N 1 0 277.687 2.419 40 30 CEEBRO CNC(=[NH2+])NN=Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000001568702 361208855 /nfs/dbraw/zinc/20/88/55/361208855.db2.gz ACIHEBOHKXHRSW-VXLYETTFSA-N 1 0 264.332 2.335 40 30 CEEBRO Cc1ccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)cc1 ZINC000001581522 361210286 /nfs/dbraw/zinc/21/02/86/361210286.db2.gz LZUVERCBODYSPA-ZHACJKMWSA-N 1 0 274.408 2.317 40 30 CEEBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)C)C2 ZINC000001786191 361221780 /nfs/dbraw/zinc/22/17/80/361221780.db2.gz VYQNSMBYUGCTBM-YWPYICTPSA-N 1 0 254.394 2.451 40 30 CEEBRO Cc1cccc(C=CC(=O)C(CN(C)C)C[NH+](C)C)c1 ZINC000017139653 361505723 /nfs/dbraw/zinc/50/57/23/361505723.db2.gz XLJZTMBTUBNXEF-KTKRTIGZSA-N 1 0 274.408 2.317 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000028295177 361670492 /nfs/dbraw/zinc/67/04/92/361670492.db2.gz VPTTUFXGZFVCHC-KRWDZBQOSA-N 1 0 287.403 2.224 40 30 CEEBRO CC[NH+](CC)CCOC(=O)[C@@H]1O[C@@H]1c1ccccc1 ZINC000001691394 284636023 /nfs/dbraw/zinc/63/60/23/284636023.db2.gz BQITUCOPGKNCRG-ZIAGYGMSSA-N 1 0 263.337 2.012 40 30 CEEBRO O=C(C[n+]1ccccc1)[C@@H]1CCc2ccccc2C1 ZINC000005734389 170135368 /nfs/dbraw/zinc/13/53/68/170135368.db2.gz FABJJFAIQVTUSS-MRXNPFEDSA-N 1 0 252.337 2.348 40 30 CEEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1ccncc1)C2 ZINC000096048222 185072578 /nfs/dbraw/zinc/07/25/78/185072578.db2.gz MKNNWZQGPBVIOZ-SJORKVTESA-N 1 0 288.391 2.408 40 30 CEEBRO C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](Cc1cccnc1)C2 ZINC000096048219 185072908 /nfs/dbraw/zinc/07/29/08/185072908.db2.gz JVQNAVIHTRPEGN-IRXDYDNUSA-N 1 0 288.391 2.408 40 30 CEEBRO COC(=O)c1c(/[NH+]=C/N(C)C)c2cc(F)ccc2n1C ZINC000100518268 364547531 /nfs/dbraw/zinc/54/75/31/364547531.db2.gz LTUIVPYHVUWWDX-LZYBPNLTSA-N 1 0 277.299 2.325 40 30 CEEBRO C=CC[N+]1(CN2C(=O)c3ccccc3C2=O)CCCCC1 ZINC000000355128 169615771 /nfs/dbraw/zinc/61/57/71/169615771.db2.gz IUFZNDMBYJEGIH-UHFFFAOYSA-N 1 0 285.367 2.427 40 30 CEEBRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)C(CC)CC ZINC000012602203 394463919 /nfs/dbraw/zinc/46/39/19/394463919.db2.gz GJKSFNBSWVRQIG-SOUVJXGZSA-N 1 0 264.413 2.435 40 30 biogenic,in-vitro CEEBRO C#CCC(C)(C)OC[C@@H](O)C[N@H+]1CCCC[C@H]1C ZINC000035074983 394493243 /nfs/dbraw/zinc/49/32/43/394493243.db2.gz IMVACYFJLOJCNW-KGLIPLIRSA-N 1 0 253.386 2.040 40 30 CEEBRO C#CCC(C)(C)OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000035074979 276774639 /nfs/dbraw/zinc/77/46/39/276774639.db2.gz CAFOVVIQRMNLMA-KFWWJZLASA-N 1 0 267.413 2.144 40 30 CEEBRO CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC#N)C2 ZINC000002286930 326796750 /nfs/dbraw/zinc/79/67/50/326796750.db2.gz SDQDSZGBWUYDAM-WOSRLPQWSA-N 1 0 279.404 2.344 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1csc(C)n1 ZINC000107709495 186188137 /nfs/dbraw/zinc/18/81/37/186188137.db2.gz UXQHISHGUXQOLY-UONOGXRCSA-N 1 0 263.410 2.286 40 30 CEEBRO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccncc1)C2 ZINC000096214860 364412867 /nfs/dbraw/zinc/41/28/67/364412867.db2.gz UPZXNPZGCOCCFD-QGZVFWFLSA-N 1 0 285.391 2.338 40 30 CEEBRO O=C1C=C2N[C@@H]3CCCC[C@@H]3[NH+]=C2c2ccccc21 ZINC000104346572 364693956 /nfs/dbraw/zinc/69/39/56/364693956.db2.gz WXTYARJDSLUQQW-OLZOCXBDSA-N 1 0 252.317 2.470 40 30 CEEBRO C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1 ZINC000216906590 189706859 /nfs/dbraw/zinc/70/68/59/189706859.db2.gz IOXYZIBMWITJOA-ZDUSSCGKSA-N 1 0 257.337 2.033 40 30 CEEBRO COc1ccc(C(=O)/C=C/n2ccc(=[NH2+])cc2)cc1 ZINC000409415750 375522280 /nfs/dbraw/zinc/52/22/80/375522280.db2.gz ALDZSLDKELBOAA-DHZHZOJOSA-N 1 0 254.289 2.330 40 30 CEEBRO C#CC(C)(C)OC[C@H](O)C[N+](C)(C)Cc1ccccc1 ZINC000226071987 532988640 /nfs/dbraw/zinc/98/86/40/532988640.db2.gz AGAZOGVGORCSIB-MRXNPFEDSA-N 1 0 276.400 2.052 40 30 CEEBRO CC(C)[C@H]([NH3+])C(=O)N(Cc1ccc(C#N)cc1)C(C)C ZINC000079420623 177488023 /nfs/dbraw/zinc/48/80/23/177488023.db2.gz SMGYOWSBACFHRQ-HNNXBMFYSA-N 1 0 273.380 2.279 40 30 CEEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](CC1CCOCC1)C2 ZINC000096048228 185073114 /nfs/dbraw/zinc/07/31/14/185073114.db2.gz NZOCQYFDIKMNNM-IAGOWNOFSA-N 1 0 295.423 2.239 40 30 CEEBRO C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCC[N@@H+]2CC1CC1 ZINC000096055252 185075905 /nfs/dbraw/zinc/07/59/05/185075905.db2.gz YZNOWRGIXREDML-SOUVJXGZSA-N 1 0 251.370 2.078 40 30 CEEBRO NC(=[NH2+])NN=Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000041224002 343438675 /nfs/dbraw/zinc/43/86/75/343438675.db2.gz FVNKXSDXWNVWLG-DJKKODMXSA-N 1 0 286.310 2.222 40 30 CEEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[NH2+]C3)cs2)cn1 ZINC000585291732 345010500 /nfs/dbraw/zinc/01/05/00/345010500.db2.gz BRERIDHRFJVQBC-JTQLQIEISA-N 1 0 285.376 2.042 40 30 CEEBRO CC(C)[C@H]([NH3+])C(=O)N(Cc1cccc(C#N)c1)C1CC1 ZINC000079421066 363599089 /nfs/dbraw/zinc/59/90/89/363599089.db2.gz IEQFJQFJYOWOII-HNNXBMFYSA-N 1 0 271.364 2.033 40 30 CEEBRO COc1cc(OC)cc(C2(C#N)CC[NH+](C)CC2)c1 ZINC000001577602 361209099 /nfs/dbraw/zinc/20/90/99/361209099.db2.gz HQXSFHZYGCXGAO-UHFFFAOYSA-N 1 0 260.337 2.191 40 30 CEEBRO C=CCN1CC[N@@H+](C2CCOCC2)Cc2cccnc21 ZINC000096198896 364408258 /nfs/dbraw/zinc/40/82/58/364408258.db2.gz DHPWBINRVRIVJT-UHFFFAOYSA-N 1 0 273.380 2.069 40 30 CEEBRO C=CCO[C@H]1C[N@H+](Cc2ccccn2)[C@@H]2CCCO[C@@H]21 ZINC000107207364 364709529 /nfs/dbraw/zinc/70/95/29/364709529.db2.gz CUZZCXFFGDTFFI-PMPSAXMXSA-N 1 0 274.364 2.016 40 30 CEEBRO CC1=CC(=O)C(CN(C)C)(C[NH+](C)C)C(C)(C)C1 ZINC000001675353 394452401 /nfs/dbraw/zinc/45/24/01/394452401.db2.gz AMZLAQWWOLDVDO-UHFFFAOYSA-N 1 0 252.402 2.041 40 30 CEEBRO N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@H+](CC4CC4)C3)C2)n1 ZINC000096047696 185073051 /nfs/dbraw/zinc/07/30/51/185073051.db2.gz NERRUHJNKBRYPI-NVXWUHKLSA-N 1 0 298.390 2.009 40 30 CEEBRO C=CC[NH2+]Cc1cc2c(C)nn(-c3ccccc3)c2[nH]c1=O ZINC000012186409 361375523 /nfs/dbraw/zinc/37/55/23/361375523.db2.gz MKRZJGSIRXMJHA-UHFFFAOYSA-N 1 0 294.358 2.298 40 30 CEEBRO C[NH+]=C(NCc1ccco1)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12 ZINC000246070084 370904984 /nfs/dbraw/zinc/90/49/84/370904984.db2.gz SAPHFABCZBJXLI-ARFHVFGLSA-N 1 0 281.359 2.283 40 30 CEEBRO C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1 ZINC000216906556 394452854 /nfs/dbraw/zinc/45/28/54/394452854.db2.gz IOXYZIBMWITJOA-CYBMUJFWSA-N 1 0 257.337 2.033 40 30 CEEBRO C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@@H+]2CC2CC2)O1 ZINC000096056393 394675696 /nfs/dbraw/zinc/67/56/96/394675696.db2.gz MVQHZFSIZNDRLL-RBSFLKMASA-N 1 0 251.370 2.221 40 30 CEEBRO C=CCNC(=O)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000038832434 174157378 /nfs/dbraw/zinc/15/73/78/174157378.db2.gz SXGHAMJGNWJYEQ-HNNXBMFYSA-N 1 0 258.365 2.201 40 30 CEEBRO C[C@@H]([NH3+])[C@@H](Cc1cccc(C#N)c1)C(=O)OC(C)(C)C ZINC000034657253 361793216 /nfs/dbraw/zinc/79/32/16/361793216.db2.gz ITQUSVHWSNXRKD-BXUZGUMPSA-N 1 0 274.364 2.406 40 30 CEEBRO C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccsc1 ZINC000096055614 185076805 /nfs/dbraw/zinc/07/68/05/185076805.db2.gz KUPJPFGMVHKXIU-QWHCGFSZSA-N 1 0 262.378 2.109 40 30 CEEBRO [NH3+][C@@H](CS)c1nc2cc(Br)ccc2[nH]1 ZINC000085397132 179050074 /nfs/dbraw/zinc/05/00/74/179050074.db2.gz OZVHVCLGSKOWPE-LURJTMIESA-N 1 0 272.171 2.255 40 30 CEEBRO O=C(C[n+]1ccnc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000001667265 361215107 /nfs/dbraw/zinc/21/51/07/361215107.db2.gz LLQRQQDVXANNFB-UHFFFAOYSA-N 1 0 294.290 2.313 40 30 CEEBRO CC(C)(C)OC(=O)NC[C@@H]([NH3+])c1ccc(C#N)cc1 ZINC000019796198 361554956 /nfs/dbraw/zinc/55/49/56/361554956.db2.gz ZJNKSPDTTKZYJZ-GFCCVEGCSA-N 1 0 261.325 2.083 40 30 CEEBRO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])NC1CCCCC1 ZINC000225240804 370288158 /nfs/dbraw/zinc/28/81/58/370288158.db2.gz VAMXNIRDSRYKRB-UHFFFAOYSA-N 1 0 263.301 2.049 40 30 CEEBRO C#CC(C)(C)OC[C@@H](O)C[N+](C)(C)Cc1ccccc1 ZINC000226071981 370329343 /nfs/dbraw/zinc/32/93/43/370329343.db2.gz AGAZOGVGORCSIB-INIZCTEOSA-N 1 0 276.400 2.052 40 30 CEEBRO C=CCN1CCC2(CC[NH+](Cc3ccco3)CC2)C1=O ZINC000096046810 185071281 /nfs/dbraw/zinc/07/12/81/185071281.db2.gz LDGVKRBLMMRNET-UHFFFAOYSA-N 1 0 274.364 2.280 40 30 CEEBRO C=CC[N@H+]1CCCC12CCN(C(=O)c1cccn1C)CC2 ZINC000096063184 185084208 /nfs/dbraw/zinc/08/42/08/185084208.db2.gz BRAOQRPIPMKIFC-UHFFFAOYSA-N 1 0 287.407 2.282 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C ZINC000107198970 186162037 /nfs/dbraw/zinc/16/20/37/186162037.db2.gz XGGLAMOMZZVEOZ-LSDHHAIUSA-N 1 0 261.369 2.126 40 30 CEEBRO COc1cccc(Oc2cccc[n+]2CC(C)=O)c1 ZINC000001578693 361209129 /nfs/dbraw/zinc/20/91/29/361209129.db2.gz KWRCYQLSDQJZNM-UHFFFAOYSA-N 1 0 258.297 2.364 40 30 CEEBRO O=C(C[n+]1ccccc1)[C@H]1CCc2ccccc2C1 ZINC000001598314 361210977 /nfs/dbraw/zinc/21/09/77/361210977.db2.gz FABJJFAIQVTUSS-INIZCTEOSA-N 1 0 252.337 2.348 40 30 CEEBRO Cc1cc[n+](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000003123550 361264459 /nfs/dbraw/zinc/26/44/59/361264459.db2.gz ZAHQIHTVHJCICE-UHFFFAOYSA-O 1 0 286.311 2.138 40 30 CEEBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[n+]1ccccc1 ZINC000004902516 184532290 /nfs/dbraw/zinc/53/22/90/184532290.db2.gz WEHKSNKZHKAZLR-LBPRGKRZSA-O 1 0 286.311 2.390 40 30 CEEBRO Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CC[NH+]1CCCC1 ZINC000218783549 394456783 /nfs/dbraw/zinc/45/67/83/394456783.db2.gz OFVANCJPJVDRTH-CQSZACIVSA-N 1 0 283.375 2.435 40 30 CEEBRO C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](CC1CC1)C2 ZINC000096048224 394675407 /nfs/dbraw/zinc/67/54/07/394675407.db2.gz SWZUIJKGMWHZFO-HUUCEWRRSA-N 1 0 251.370 2.223 40 30 CEEBRO C=C(C)COc1c(OC)cc(CC[NH3+])cc1OC ZINC000027299466 171512236 /nfs/dbraw/zinc/51/22/36/171512236.db2.gz FOXJFBFFGULACD-UHFFFAOYSA-N 1 0 251.326 2.160 40 30 CEEBRO C=CCN1CC[C@]2(C[N@@H+](Cc3ccco3)C[C@H]2C)C1=O ZINC000249693112 534854131 /nfs/dbraw/zinc/85/41/31/534854131.db2.gz NOGZMBDYCNRVNW-CZUORRHYSA-N 1 0 274.364 2.136 40 30 CEEBRO N=C(NCc1ccccc1)C(=[NH2+])NCc1ccccc1 ZINC000001677668 230366991 /nfs/dbraw/zinc/36/69/91/230366991.db2.gz HMPPFFVKPFBATJ-UHFFFAOYSA-N 1 0 266.348 2.311 40 30 CEEBRO C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](CC1CC1)C2 ZINC000096056929 185077403 /nfs/dbraw/zinc/07/74/03/185077403.db2.gz QGMKTRYGJBEFCK-HOTGVXAUSA-N 1 0 265.397 2.470 40 30 CEEBRO Cc1nnc([C@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)o1 ZINC000049169175 362343343 /nfs/dbraw/zinc/34/33/43/362343343.db2.gz XSSHIHYDVRSJFF-AWEZNQCLSA-N 1 0 268.320 2.239 40 30 biogenic,in-vitro CEEBRO [NH3+][C@H](CS)c1nc2cc(Br)ccc2[nH]1 ZINC000085397130 179049834 /nfs/dbraw/zinc/04/98/34/179049834.db2.gz OZVHVCLGSKOWPE-ZCFIWIBFSA-N 1 0 272.171 2.255 40 30 CEEBRO C=C(C[NH+](C)C)C(=O)c1cc(OC)c(OC)cc1OC ZINC000061860574 362694209 /nfs/dbraw/zinc/69/42/09/362694209.db2.gz KFEUHMSTVKWZAL-UHFFFAOYSA-N 1 0 279.336 2.013 40 30 CEEBRO O=C1C=C2N[C@H]3CCCC[C@H]3[NH+]=C2c2ccccc21 ZINC000104346559 364694663 /nfs/dbraw/zinc/69/46/63/364694663.db2.gz WXTYARJDSLUQQW-QWHCGFSZSA-N 1 0 252.317 2.470 40 30 CEEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](CC1CC1)C2 ZINC000096048226 394675374 /nfs/dbraw/zinc/67/53/74/394675374.db2.gz SWZUIJKGMWHZFO-CABCVRRESA-N 1 0 251.370 2.223 40 30 CEEBRO CCOC(=O)C(C)(C)C(=O)C[N+](C)(C)Cc1ccccc1 ZINC000005007434 170054426 /nfs/dbraw/zinc/05/44/26/170054426.db2.gz TXKAUQDBROUVHM-UHFFFAOYSA-N 1 0 292.399 2.421 40 30 CEEBRO C[C@@H](S)C[NH2+]CCSC(=O)c1ccccc1 ZINC000005008929 170054661 /nfs/dbraw/zinc/05/46/61/170054661.db2.gz ZTRQBZQBXGRWQB-SNVBAGLBSA-N 1 0 255.408 2.468 40 30 CEEBRO Cc1cccc(C)c1NC1=[NH+]C(=N)NC2(CCCC2)N1 ZINC000002482864 281202193 /nfs/dbraw/zinc/20/21/93/281202193.db2.gz FSNAAVZDIKUEFL-UHFFFAOYSA-N 1 0 271.368 2.069 40 30 CEEBRO N#C[C@H]1C[NH2+]C[C@@H]1c1cc(Br)cs1 ZINC000409424029 623495702 /nfs/dbraw/zinc/49/57/02/623495702.db2.gz WQTBLMOGXBWQPN-XPUUQOCRSA-N 1 0 257.156 2.337 40 30 CEEBRO C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@H+]2Cc1c(C)noc1C ZINC000096056516 185077377 /nfs/dbraw/zinc/07/73/77/185077377.db2.gz GSCATOQGIGOYMT-GJZGRUSLSA-N 1 0 289.379 2.043 40 30 CEEBRO CC(=O)/C(=C/c1ccc(C)cc1)C(=O)CC[NH+](C)C ZINC000001580569 361210202 /nfs/dbraw/zinc/21/02/02/361210202.db2.gz SIMGHNSKRXVRSW-PTNGSMBKSA-N 1 0 259.349 2.488 40 30 CEEBRO CNC(=[NH2+])NN=Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000031959305 361723921 /nfs/dbraw/zinc/72/39/21/361723921.db2.gz ACIHEBOHKXHRSW-GRSHGNNSSA-N 1 0 264.332 2.126 40 30 CEEBRO C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccoc1C ZINC000096184334 364407550 /nfs/dbraw/zinc/40/75/50/364407550.db2.gz PGJYOZWKWZPQMK-UONOGXRCSA-N 1 0 260.337 2.063 40 30 CEEBRO C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1ccccn1)C2 ZINC000096048214 364399828 /nfs/dbraw/zinc/39/98/28/364399828.db2.gz HAZNXIXBXLIDEU-SJORKVTESA-N 1 0 288.391 2.408 40 30 CEEBRO C=CCO[C@@H]1CC[N@H+]([C@H]2CCOC2)[C@H]1Cc1cccnc1 ZINC000096200158 364409279 /nfs/dbraw/zinc/40/92/79/364409279.db2.gz KZYYQSJIOGPBRI-YESZJQIVSA-N 1 0 288.391 2.059 40 30 CEEBRO Nc1cc(N)[nH+]c(S[C@H]2CCCCCC/C2=N/O)n1 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