smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C(NOC(=O)CC1CCCCC1)c1cccnc1 ZINC000006528094 230369898 /nfs/dbraw/zinc/36/98/98/230369898.db2.gz YEDDKKQEXYDIJH-UHFFFAOYSA-N 1 2 261.325 2.216 50 30 CEEALO N#CC1(C(=O)NCCNc2ccc3ccccc3[nH+]2)CCC1 ZINC000096436734 230372285 /nfs/dbraw/zinc/37/22/85/230372285.db2.gz ZVNGOILOLJIZIP-UHFFFAOYSA-N 1 2 294.358 2.457 50 30 CEEALO Cc1nnc(NCc2ccc[nH+]c2N(C)C)c(C#N)c1C ZINC000044975941 362158613 /nfs/dbraw/zinc/15/86/13/362158613.db2.gz KKFRGEYWDYBORX-UHFFFAOYSA-N 1 2 282.351 2.038 50 30 CEEALO C=CCc1cccc(C)c1OCC[NH+]1CCOCC1 ZINC000020118233 343375738 /nfs/dbraw/zinc/37/57/38/343375738.db2.gz MQKTUPRKKAMOLX-UHFFFAOYSA-N 1 2 261.365 2.435 50 30 CEEALO CCC[N@H+](CC#Cc1ccccc1)CC(=O)OCC ZINC000051814872 362438181 /nfs/dbraw/zinc/43/81/81/362438181.db2.gz DBGAVBBOGNUNOI-UHFFFAOYSA-N 1 2 259.349 2.313 50 30 CEEALO CCC[N@@H+](CC#Cc1ccccc1)CC(=O)OCC ZINC000051814872 362438182 /nfs/dbraw/zinc/43/81/82/362438182.db2.gz DBGAVBBOGNUNOI-UHFFFAOYSA-N 1 2 259.349 2.313 50 30 CEEALO C=CC[C@]1(CO)CCC[N@H+](Cc2nc(C3CC3)no2)C1 ZINC000091486591 180167574 /nfs/dbraw/zinc/16/75/74/180167574.db2.gz AQDZQKKHBGCILK-HNNXBMFYSA-N 1 2 277.368 2.098 50 30 CEEALO C=CC[C@]1(CO)CCC[N@@H+](Cc2nc(C3CC3)no2)C1 ZINC000091486591 180167578 /nfs/dbraw/zinc/16/75/78/180167578.db2.gz AQDZQKKHBGCILK-HNNXBMFYSA-N 1 2 277.368 2.098 50 30 CEEALO Cc1nnc(NC(=O)[C@H](C)[N@@H+]2CCc3ccccc3C2)[nH]1 ZINC000075142316 363444360 /nfs/dbraw/zinc/44/43/60/363444360.db2.gz CLNSOTJGPQFVNG-JTQLQIEISA-N 1 2 285.351 2.148 50 30 CEEALO Cc1nnc(NC(=O)[C@H](C)[N@H+]2CCc3ccccc3C2)[nH]1 ZINC000075142316 363444363 /nfs/dbraw/zinc/44/43/63/363444363.db2.gz CLNSOTJGPQFVNG-JTQLQIEISA-N 1 2 285.351 2.148 50 30 CEEALO Cc1nc(NC(=O)[C@H](C)[N@@H+]2CCc3ccccc3C2)n[nH]1 ZINC000075142316 363444365 /nfs/dbraw/zinc/44/43/65/363444365.db2.gz CLNSOTJGPQFVNG-JTQLQIEISA-N 1 2 285.351 2.148 50 30 CEEALO Cc1nc(NC(=O)[C@H](C)[N@H+]2CCc3ccccc3C2)n[nH]1 ZINC000075142316 363444367 /nfs/dbraw/zinc/44/43/67/363444367.db2.gz CLNSOTJGPQFVNG-JTQLQIEISA-N 1 2 285.351 2.148 50 30 CEEALO C=C(Cl)C[N@@H+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000089905288 364014667 /nfs/dbraw/zinc/01/46/67/364014667.db2.gz PAJYJFGIUGLXEQ-JTQLQIEISA-N 1 2 288.800 2.079 50 30 CEEALO C=C(Cl)C[N@H+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000089905288 364014673 /nfs/dbraw/zinc/01/46/73/364014673.db2.gz PAJYJFGIUGLXEQ-JTQLQIEISA-N 1 2 288.800 2.079 50 30 CEEALO CC[N@H+](Cc1ccoc1)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000095430639 364374722 /nfs/dbraw/zinc/37/47/22/364374722.db2.gz YRHFJIIHGHOGMU-HNNXBMFYSA-N 1 2 283.331 2.200 50 30 CEEALO CC[N@@H+](Cc1ccoc1)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000095430639 364374726 /nfs/dbraw/zinc/37/47/26/364374726.db2.gz YRHFJIIHGHOGMU-HNNXBMFYSA-N 1 2 283.331 2.200 50 30 CEEALO CC(NCCCn1cc[nH+]c1)=C1C(=O)c2ccccc2C1=O ZINC000100393433 364545873 /nfs/dbraw/zinc/54/58/73/364545873.db2.gz MSBZXAIKAVZFSZ-UHFFFAOYSA-N 1 2 295.342 2.216 50 30 CEEALO C#CCOc1ccccc1CNc1ccc(CO)c[nH+]1 ZINC000225414220 370293007 /nfs/dbraw/zinc/29/30/07/370293007.db2.gz VDMDNVFNKWIIFR-UHFFFAOYSA-N 1 2 268.316 2.198 50 30 CEEALO [O-]C(=[NH+][C@H]1CCn2cc[nH+]c2C1)N1CCc2ccccc2C1 ZINC000330196641 377066675 /nfs/dbraw/zinc/06/66/75/377066675.db2.gz QPLVHGKRJKXNII-HNNXBMFYSA-N 1 2 296.374 2.170 50 30 CEEALO CC(C)(C)C[N@H+](CCC#N)CC(=O)NC1CCCC1 ZINC000071893012 394590314 /nfs/dbraw/zinc/59/03/14/394590314.db2.gz ALRMOXJGUZQHGN-UHFFFAOYSA-N 1 2 265.401 2.307 50 30 CEEALO CC(C)(C)C[N@@H+](CCC#N)CC(=O)NC1CCCC1 ZINC000071893012 394590319 /nfs/dbraw/zinc/59/03/19/394590319.db2.gz ALRMOXJGUZQHGN-UHFFFAOYSA-N 1 2 265.401 2.307 50 30 CEEALO CN(C)/C=[NH+]/c1nc2n(c1C(=O)c1ccccc1)CCC2 ZINC000004705524 170002609 /nfs/dbraw/zinc/00/26/09/170002609.db2.gz SQYRDMZQIXWMRB-GZTJUZNOSA-N 1 2 282.347 2.282 50 30 CEEALO Cc1oc(NC(=O)C[N@@H+](C)Cc2ccco2)c(C#N)c1C ZINC000022240948 171381514 /nfs/dbraw/zinc/38/15/14/171381514.db2.gz GPFMWZNQEHNLEL-UHFFFAOYSA-N 1 2 287.319 2.432 50 30 CEEALO Cc1oc(NC(=O)C[N@H+](C)Cc2ccco2)c(C#N)c1C ZINC000022240948 171381515 /nfs/dbraw/zinc/38/15/15/171381515.db2.gz GPFMWZNQEHNLEL-UHFFFAOYSA-N 1 2 287.319 2.432 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(CC)cc2)CC1 ZINC000055060300 175567851 /nfs/dbraw/zinc/56/78/51/175567851.db2.gz YZLVIUPOXLHLAH-UHFFFAOYSA-N 1 2 258.365 2.193 50 30 CEEALO C=CCn1ncc(C[N@@H+](C)[C@@H](C)c2ccncn2)c1C ZINC000820505267 810553990 /nfs/dbraw/zinc/55/39/90/810553990.db2.gz JPJFESXJNJLAGW-ZDUSSCGKSA-N 1 2 271.368 2.361 50 30 CEEALO C=CCn1ncc(C[N@H+](C)[C@@H](C)c2ccncn2)c1C ZINC000820505267 810553998 /nfs/dbraw/zinc/55/39/98/810553998.db2.gz JPJFESXJNJLAGW-ZDUSSCGKSA-N 1 2 271.368 2.361 50 30 CEEALO N#CCC[C@H](C#N)C[NH+]1CCN(c2ccccc2)CC1 ZINC000032514628 361741353 /nfs/dbraw/zinc/74/13/53/361741353.db2.gz XDEQXRYBMZXYAM-OAHLLOKOSA-N 1 2 268.364 2.252 50 30 CEEALO N#CCN1CC[NH+](Cc2ccc(Cl)s2)CC1 ZINC000032797255 361757164 /nfs/dbraw/zinc/75/71/64/361757164.db2.gz DONXWEYHEYEFHE-UHFFFAOYSA-N 1 2 255.774 2.043 50 30 CEEALO CC[N@H+](CCC#N)Cc1cc2ccccc2[nH]c1=O ZINC000081513785 363723646 /nfs/dbraw/zinc/72/36/46/363723646.db2.gz BQHQVHZPEGXIJO-UHFFFAOYSA-N 1 2 255.321 2.264 50 30 CEEALO CC[N@@H+](CCC#N)Cc1cc2ccccc2[nH]c1=O ZINC000081513785 363723648 /nfs/dbraw/zinc/72/36/48/363723648.db2.gz BQHQVHZPEGXIJO-UHFFFAOYSA-N 1 2 255.321 2.264 50 30 CEEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000000177293 361141693 /nfs/dbraw/zinc/14/16/93/361141693.db2.gz RCANYKTXMIFZJA-CXUHLZMHSA-N 1 2 281.275 2.409 50 30 CEEALO [NH2+]=C(NCc1ccco1)NC(=O)c1ccc(Cl)cc1 ZINC000015913457 361480407 /nfs/dbraw/zinc/48/04/07/361480407.db2.gz FNQYLBBTGMLMNN-UHFFFAOYSA-N 1 2 277.711 2.178 50 30 CEEALO N#Cc1ccc(NC(=O)NCCNc2cccc[nH+]2)cc1 ZINC000024690950 361612556 /nfs/dbraw/zinc/61/25/56/361612556.db2.gz KQZVDFSSBHPGKJ-UHFFFAOYSA-N 1 2 281.319 2.187 50 30 CEEALO Cc1cc(NC(=O)[C@@H](C)[N@H+](C)Cc2cccc(C#N)c2)on1 ZINC000026329518 361638974 /nfs/dbraw/zinc/63/89/74/361638974.db2.gz KCCOMJFBKFDVGZ-GFCCVEGCSA-N 1 2 298.346 2.314 50 30 CEEALO Cc1cc(NC(=O)[C@@H](C)[N@@H+](C)Cc2cccc(C#N)c2)on1 ZINC000026329518 361638977 /nfs/dbraw/zinc/63/89/77/361638977.db2.gz KCCOMJFBKFDVGZ-GFCCVEGCSA-N 1 2 298.346 2.314 50 30 CEEALO C=CCOc1ccc(C[N@@H+]2CCNC(=O)CC2)cc1Cl ZINC000093101478 364141614 /nfs/dbraw/zinc/14/16/14/364141614.db2.gz YTBHSHVNDSXOLY-UHFFFAOYSA-N 1 2 294.782 2.227 50 30 CEEALO C=CCOc1ccc(C[N@H+]2CCNC(=O)CC2)cc1Cl ZINC000093101478 364141617 /nfs/dbraw/zinc/14/16/17/364141617.db2.gz YTBHSHVNDSXOLY-UHFFFAOYSA-N 1 2 294.782 2.227 50 30 CEEALO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc(OC)c(C#N)c1 ZINC000095432370 364373802 /nfs/dbraw/zinc/37/38/02/364373802.db2.gz KEJGYJAJJQCCNZ-CQSZACIVSA-N 1 2 288.347 2.094 50 30 CEEALO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc(OC)c(C#N)c1 ZINC000095432370 364373809 /nfs/dbraw/zinc/37/38/09/364373809.db2.gz KEJGYJAJJQCCNZ-CQSZACIVSA-N 1 2 288.347 2.094 50 30 CEEALO Cc1cc(N2CCC(c3cc(N)n[nH]3)CC2)c(C#N)c(C)[nH+]1 ZINC000095430794 364374121 /nfs/dbraw/zinc/37/41/21/364374121.db2.gz HEACALVNYPYFGJ-UHFFFAOYSA-N 1 2 296.378 2.259 50 30 CEEALO C=CCOc1ccccc1C(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000585122486 367181890 /nfs/dbraw/zinc/18/18/90/367181890.db2.gz OZDOCVNNLJANJA-CYBMUJFWSA-N 1 2 297.358 2.193 50 30 CEEALO N#Cc1ccc(OCCNc2nc[nH+]c(N)c2Cl)cc1 ZINC000225479971 370298373 /nfs/dbraw/zinc/29/83/73/370298373.db2.gz HYWXFNNZDSVXLA-UHFFFAOYSA-N 1 2 289.726 2.075 50 30 CEEALO N#Cc1ccc(OCCNc2[nH+]cnc(N)c2Cl)cc1 ZINC000225479971 370298375 /nfs/dbraw/zinc/29/83/75/370298375.db2.gz HYWXFNNZDSVXLA-UHFFFAOYSA-N 1 2 289.726 2.075 50 30 CEEALO C[C@@H]1CC[C@H](Nc2n[nH]c([NH+]=CN(C)C)n2)C[C@H]1C ZINC000252587690 371457904 /nfs/dbraw/zinc/45/79/04/371457904.db2.gz ZWHQCCGYZKFVLV-ZNRITWNKSA-N 1 2 264.377 2.263 50 30 CEEALO CC12CN3CC(C)(C[NH+](C1)C31CCCCC1)C2=NO ZINC000032498190 394489685 /nfs/dbraw/zinc/48/96/85/394489685.db2.gz LOQYEHGWVIXMSV-UHFFFAOYSA-N 1 2 263.385 2.134 50 30 CEEALO C=CC[NH2+][C@H](C)c1nc(N)nc(Nc2ccccc2)n1 ZINC000040477461 174283063 /nfs/dbraw/zinc/28/30/63/174283063.db2.gz PLMPULXYVJDEBA-SNVBAGLBSA-N 1 2 270.340 2.034 50 30 CEEALO C[N@@H+]1CCc2nc(NC(=O)c3ccc(C#N)cc3)sc2C1 ZINC000016490273 277188686 /nfs/dbraw/zinc/18/86/86/277188686.db2.gz KJKMCBHZQBXMIK-UHFFFAOYSA-N 1 2 298.371 2.255 50 30 CEEALO C[N@H+]1CCc2nc(NC(=O)c3ccc(C#N)cc3)sc2C1 ZINC000016490273 277188687 /nfs/dbraw/zinc/18/86/87/277188687.db2.gz KJKMCBHZQBXMIK-UHFFFAOYSA-N 1 2 298.371 2.255 50 30 CEEALO CC(C)c1[nH+]c2c(n1C)CCN(c1ncccc1C#N)C2 ZINC000069512682 278076100 /nfs/dbraw/zinc/07/61/00/278076100.db2.gz SVTHALMRCMRKAL-UHFFFAOYSA-N 1 2 281.363 2.373 50 30 CEEALO N#Cc1ccc(N2CCC[C@H](n3cc[nH+]c3)C2=O)cc1 ZINC000192628850 279520628 /nfs/dbraw/zinc/52/06/28/279520628.db2.gz SMYMANSIBABMFE-AWEZNQCLSA-N 1 2 266.304 2.123 50 30 CEEALO C[C@H]1CCc2nc(N)c(C#N)c(-c3c[nH]c[nH+]3)c2C1 ZINC000071759703 279773691 /nfs/dbraw/zinc/77/36/91/279773691.db2.gz XZPBSFYEPUUTPK-QMMMGPOBSA-N 1 2 253.309 2.050 50 30 CEEALO C=CCn1c2ccccc2n(CC(=O)OCCCC)c1=[NH2+] ZINC000020149833 527362239 /nfs/dbraw/zinc/36/22/39/527362239.db2.gz KOIYXVABKNAWGL-UHFFFAOYSA-N 1 2 287.363 2.452 50 30 CEEALO CC1CCC(NC(=O)CO[NH+]=C(N)c2ccccc2)CC1 ZINC000022314876 631159140 /nfs/dbraw/zinc/15/91/40/631159140.db2.gz ZWKJXMGYYRDLKC-UHFFFAOYSA-N 1 2 289.379 2.018 50 30 CEEALO C[C@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1ccccn1 ZINC000065519874 362830444 /nfs/dbraw/zinc/83/04/44/362830444.db2.gz JALROJQPFLEYMJ-NSHDSACASA-N 1 2 293.334 2.308 50 30 CEEALO N#Cc1cc(C[N@@H+]2CCCC3(C2)OCCO3)ccc1F ZINC000090563384 180005669 /nfs/dbraw/zinc/00/56/69/180005669.db2.gz ADNNMHFFRNTAOM-UHFFFAOYSA-N 1 2 276.311 2.036 50 30 CEEALO N#Cc1cc(C[N@H+]2CCCC3(C2)OCCO3)ccc1F ZINC000090563384 180005671 /nfs/dbraw/zinc/00/56/71/180005671.db2.gz ADNNMHFFRNTAOM-UHFFFAOYSA-N 1 2 276.311 2.036 50 30 CEEALO N#Cc1cccc(C(=O)NCc2c[nH+]cn2C2CC2)c1 ZINC000670464071 540423453 /nfs/dbraw/zinc/42/34/53/540423453.db2.gz FFYADEXAOCVAHF-UHFFFAOYSA-N 1 2 266.304 2.020 50 30 CEEALO CC1CC[NH+](CC(=O)Nc2sccc2C#N)CC1 ZINC000002890617 361257744 /nfs/dbraw/zinc/25/77/44/361257744.db2.gz VWRYYXKUKIVDSN-UHFFFAOYSA-N 1 2 263.366 2.290 50 30 CEEALO N#Cc1c(F)cccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000007902814 361341501 /nfs/dbraw/zinc/34/15/01/361341501.db2.gz LYSLUKVNQZILSY-UHFFFAOYSA-N 1 2 282.322 2.419 50 30 CEEALO COc1ccc(C)cc1NC(=[NH2+])Nc1nc(C)cc(C)n1 ZINC000013110618 361419950 /nfs/dbraw/zinc/41/99/50/361419950.db2.gz KIZUXAWHEGBAJW-UHFFFAOYSA-N 1 2 285.351 2.469 50 30 CEEALO N#Cc1ccccc1NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000015525364 361474724 /nfs/dbraw/zinc/47/47/24/361474724.db2.gz YQJPSKPMCIGCBW-UHFFFAOYSA-N 1 2 294.358 2.402 50 30 CEEALO CC(C)[C@H](NC(=O)Nc1ccc(C#N)nc1)c1[nH+]ccn1C ZINC000299793659 379140627 /nfs/dbraw/zinc/14/06/27/379140627.db2.gz HRQABIRUVQNEOT-ZDUSSCGKSA-N 1 2 298.350 2.206 50 30 CEEALO COc1cccc(NC2CC[NH+](CCC#N)CC2)c1 ZINC000071897363 394590074 /nfs/dbraw/zinc/59/00/74/394590074.db2.gz RPGUCNSVNKTOLV-UHFFFAOYSA-N 1 2 259.353 2.485 50 30 CEEALO N#Cc1nc(-c2cccnc2)oc1NCCCn1cc[nH+]c1 ZINC000035672204 172344155 /nfs/dbraw/zinc/34/41/55/172344155.db2.gz JQGQPYFFFAMBOU-UHFFFAOYSA-N 1 2 294.318 2.307 50 30 CEEALO Cc1cccc(NC=C2C(=O)Oc3ccccc3C2=O)[nH+]1 ZINC000102961064 281223301 /nfs/dbraw/zinc/22/33/01/281223301.db2.gz HTRFJOZRLMWJPM-FMIVXFBMSA-N 1 2 280.283 2.488 50 30 CEEALO [NH2+]=C(NOC(=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000018251057 230372017 /nfs/dbraw/zinc/37/20/17/230372017.db2.gz AGJUKSKOSVFYJD-UHFFFAOYSA-N 1 2 299.286 2.001 50 30 CEEALO C=CCN(C)C(=O)NCCc1cn2cccc(C)c2[nH+]1 ZINC000155196381 344437341 /nfs/dbraw/zinc/43/73/41/344437341.db2.gz MCTCVAYZGAYHDO-UHFFFAOYSA-N 1 2 272.352 2.013 50 30 CEEALO Cc1nn(C)c(C)c1C[N@H+](C)Cc1cc(C#N)c(C)[nH]1 ZINC000584895124 345001417 /nfs/dbraw/zinc/00/14/17/345001417.db2.gz WIZFYVHHTUNISU-UHFFFAOYSA-N 1 2 271.368 2.177 50 30 CEEALO Cc1nn(C)c(C)c1C[N@@H+](C)Cc1cc(C#N)c(C)[nH]1 ZINC000584895124 345001418 /nfs/dbraw/zinc/00/14/18/345001418.db2.gz WIZFYVHHTUNISU-UHFFFAOYSA-N 1 2 271.368 2.177 50 30 CEEALO C=CCN(CC#Cc1ccccc1)Cc1[nH+]ccn1C ZINC000055327200 362548357 /nfs/dbraw/zinc/54/83/57/362548357.db2.gz HZGWGIQZKKKVPU-UHFFFAOYSA-N 1 2 265.360 2.460 50 30 CEEALO N#Cc1ccc(OCCCN2CCn3cc[nH+]c3C2)cc1 ZINC000097201589 185562376 /nfs/dbraw/zinc/56/23/76/185562376.db2.gz DQVQXCWEWJPYOL-UHFFFAOYSA-N 1 2 282.347 2.039 50 30 CEEALO C=CCOc1ccc(C[N@@H+]2CCOC[C@H]2C)cc1OC ZINC000091814920 180262076 /nfs/dbraw/zinc/26/20/76/180262076.db2.gz AUIMJRSGKARJRD-CYBMUJFWSA-N 1 2 277.364 2.481 50 30 CEEALO C=CCOc1ccc(C[N@H+]2CCOC[C@H]2C)cc1OC ZINC000091814920 180262078 /nfs/dbraw/zinc/26/20/78/180262078.db2.gz AUIMJRSGKARJRD-CYBMUJFWSA-N 1 2 277.364 2.481 50 30 CEEALO Cc1nc([C@H]2CCC[N@@H+]2CCOc2cccc(C#N)c2)no1 ZINC000075573085 363476034 /nfs/dbraw/zinc/47/60/34/363476034.db2.gz YVXDCMFLMOQQOT-OAHLLOKOSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1nc([C@H]2CCC[N@H+]2CCOc2cccc(C#N)c2)no1 ZINC000075573085 363476038 /nfs/dbraw/zinc/47/60/38/363476038.db2.gz YVXDCMFLMOQQOT-OAHLLOKOSA-N 1 2 298.346 2.466 50 30 CEEALO C=CCCC(=O)N1CCC[C@H](Oc2cc[nH+]cc2)C1 ZINC000575606514 366300691 /nfs/dbraw/zinc/30/06/91/366300691.db2.gz PFADACGSUVKNDF-AWEZNQCLSA-N 1 2 260.337 2.418 50 30 CEEALO N#Cc1cccc(CSC2=[NH+]CN(C3CC3)CN2)c1 ZINC000000166883 361138373 /nfs/dbraw/zinc/13/83/73/361138373.db2.gz PRDPFKAYALKMQU-UHFFFAOYSA-N 1 2 272.377 2.130 50 30 CEEALO C/[NH+]=C(\SCc1ccccc1Cl)N1CCC(=O)N1 ZINC000001395521 361202970 /nfs/dbraw/zinc/20/29/70/361202970.db2.gz MVHGERWYRWSUAQ-OWBHPGMISA-N 1 2 283.784 2.296 50 30 CEEALO C/[NH+]=C(/SCc1cccc(Cl)c1)N1CCC(=O)N1 ZINC000001395524 361203107 /nfs/dbraw/zinc/20/31/07/361203107.db2.gz IMSIBNXFBUHDPK-WYMLVPIESA-N 1 2 283.784 2.296 50 30 CEEALO [NH2+]=C(NOC(=O)Nc1ccccc1)c1ccc2nonc2c1 ZINC000004361981 361313838 /nfs/dbraw/zinc/31/38/38/361313838.db2.gz FZXDSAXCBBNWMC-UHFFFAOYSA-N 1 2 297.274 2.092 50 30 CEEALO Cc1nc([C@@H]2CCC[N@@H+]2CCOc2ccc(C#N)cc2)no1 ZINC000084280978 363807238 /nfs/dbraw/zinc/80/72/38/363807238.db2.gz VYFHWCSCZSKQSY-HNNXBMFYSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1nc([C@@H]2CCC[N@H+]2CCOc2ccc(C#N)cc2)no1 ZINC000084280978 363807240 /nfs/dbraw/zinc/80/72/40/363807240.db2.gz VYFHWCSCZSKQSY-HNNXBMFYSA-N 1 2 298.346 2.466 50 30 CEEALO N#Cc1cccnc1N1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000097200863 364475694 /nfs/dbraw/zinc/47/56/94/364475694.db2.gz SWUCJDYSYZCCHY-ZDUSSCGKSA-N 1 2 279.347 2.287 50 30 CEEALO C[C@H](CC#N)C(=O)NCc1[nH+]ccn1CCc1ccccc1 ZINC000585107101 367179440 /nfs/dbraw/zinc/17/94/40/367179440.db2.gz WGLXHRWNQNCAMT-CQSZACIVSA-N 1 2 296.374 2.292 50 30 CEEALO N#Cc1cc([N+](=O)[O-])ccc1NCCNc1cccc[nH+]1 ZINC000006510065 170208228 /nfs/dbraw/zinc/20/82/28/170208228.db2.gz IIMZXNMULUQXKD-UHFFFAOYSA-N 1 2 283.291 2.385 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000020160995 171040930 /nfs/dbraw/zinc/04/09/30/171040930.db2.gz SCUOXUJUZUTHPR-UHFFFAOYSA-N 1 2 264.756 2.284 50 30 CEEALO COc1ccc2c(C[N@H+](C)CCC#N)cc(=O)oc2c1 ZINC000020352883 171156623 /nfs/dbraw/zinc/15/66/23/171156623.db2.gz FMDMLXZPCLVWSQ-UHFFFAOYSA-N 1 2 272.304 2.147 50 30 CEEALO COc1ccc2c(C[N@@H+](C)CCC#N)cc(=O)oc2c1 ZINC000020352883 171156624 /nfs/dbraw/zinc/15/66/24/171156624.db2.gz FMDMLXZPCLVWSQ-UHFFFAOYSA-N 1 2 272.304 2.147 50 30 CEEALO Cc1ccc2c(C[N@H+](C)CCC#N)cc(=O)oc2c1 ZINC000020446845 171206843 /nfs/dbraw/zinc/20/68/43/171206843.db2.gz KDHFJGYKENESNL-UHFFFAOYSA-N 1 2 256.305 2.447 50 30 CEEALO Cc1ccc2c(C[N@@H+](C)CCC#N)cc(=O)oc2c1 ZINC000020446845 171206844 /nfs/dbraw/zinc/20/68/44/171206844.db2.gz KDHFJGYKENESNL-UHFFFAOYSA-N 1 2 256.305 2.447 50 30 CEEALO Cc1cc(N)nc(SCCOc2ccc(C#N)cc2)[nH+]1 ZINC000022090155 171352564 /nfs/dbraw/zinc/35/25/64/171352564.db2.gz NMABEURKSZXMHI-UHFFFAOYSA-N 1 2 286.360 2.410 50 30 CEEALO Nc1ncccc1C=[NH+]Nc1nncc2ccccc21 ZINC000072370086 176384182 /nfs/dbraw/zinc/38/41/82/176384182.db2.gz LQVWAQYMWOAURD-GIJQJNRQSA-N 1 2 264.292 2.053 50 30 CEEALO Cc1cccc(C(=O)N2CCC[N@H+](CCC#N)CC2)c1 ZINC000032770155 534590258 /nfs/dbraw/zinc/59/02/58/534590258.db2.gz BUFWPXYCCBNNMS-UHFFFAOYSA-N 1 2 271.364 2.057 50 30 CEEALO Cc1cccc(C(=O)N2CCC[N@@H+](CCC#N)CC2)c1 ZINC000032770155 534590266 /nfs/dbraw/zinc/59/02/66/534590266.db2.gz BUFWPXYCCBNNMS-UHFFFAOYSA-N 1 2 271.364 2.057 50 30 CEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2cccc(C)c2)CC1 ZINC000013324102 526456245 /nfs/dbraw/zinc/45/62/45/526456245.db2.gz HUMLWNDNGVDKFD-HNNXBMFYSA-N 1 2 288.391 2.093 50 30 CEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2)CC1 ZINC000013323341 526456760 /nfs/dbraw/zinc/45/67/60/526456760.db2.gz MNSAQWPRCIDJAI-HNNXBMFYSA-N 1 2 288.391 2.093 50 30 CEEALO C[C@H](c1ccccn1)[NH+]1CCN(Cc2ccc(C#N)o2)CC1 ZINC000155061041 344437082 /nfs/dbraw/zinc/43/70/82/344437082.db2.gz PDMKFCXLJDPBHK-CQSZACIVSA-N 1 2 296.374 2.425 50 30 CEEALO CCN1C[C@H](C[N@H+](C)CCC#N)Oc2ccccc21 ZINC000058283230 362618608 /nfs/dbraw/zinc/61/86/08/362618608.db2.gz ORQMDVYHFYLLRR-ZDUSSCGKSA-N 1 2 259.353 2.119 50 30 CEEALO CCN1C[C@H](C[N@@H+](C)CCC#N)Oc2ccccc21 ZINC000058283230 362618614 /nfs/dbraw/zinc/61/86/14/362618614.db2.gz ORQMDVYHFYLLRR-ZDUSSCGKSA-N 1 2 259.353 2.119 50 30 CEEALO CC(C)N(C)c1ccc(/C=C2\Cn3ccnc3C2=O)c[nH+]1 ZINC000606445461 347474187 /nfs/dbraw/zinc/47/41/87/347474187.db2.gz CTJYPOHOOSPKRD-MDWZMJQESA-N 1 2 282.347 2.403 50 30 CEEALO COC(=O)[C@@H](C#N)C[C@@H]1[NH2+]C(C)=Cc2ccccc21 ZINC000005485340 361333189 /nfs/dbraw/zinc/33/31/89/361333189.db2.gz WUTAGBNFYFJZOB-OCCSQVGLSA-N 1 2 256.305 2.395 50 30 CEEALO N#Cc1ccc(F)c(C[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000011235583 361356398 /nfs/dbraw/zinc/35/63/98/361356398.db2.gz HHPSYCPJQUBIDL-UHFFFAOYSA-N 1 2 296.349 2.415 50 30 CEEALO Cc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1F ZINC000013520070 361430985 /nfs/dbraw/zinc/43/09/85/361430985.db2.gz RWDRCBBXJVCNNW-UHFFFAOYSA-N 1 2 297.399 2.164 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000240444270 394495312 /nfs/dbraw/zinc/49/53/12/394495312.db2.gz FXCFDHWIRCIOMN-CZUORRHYSA-N 1 2 293.411 2.343 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O ZINC000240444270 394495316 /nfs/dbraw/zinc/49/53/16/394495316.db2.gz FXCFDHWIRCIOMN-CZUORRHYSA-N 1 2 293.411 2.343 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000040161121 394498781 /nfs/dbraw/zinc/49/87/81/394498781.db2.gz FXCFDHWIRCIOMN-BBRMVZONSA-N 1 2 293.411 2.343 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O ZINC000040161121 394498783 /nfs/dbraw/zinc/49/87/83/394498783.db2.gz FXCFDHWIRCIOMN-BBRMVZONSA-N 1 2 293.411 2.343 50 30 CEEALO Cc1cc(N2CCN([C@H](C)CC#N)CC2)nc(C(C)C)[nH+]1 ZINC000047265427 400175453 /nfs/dbraw/zinc/17/54/53/400175453.db2.gz MPHXGTCFITVCBS-CQSZACIVSA-N 1 2 287.411 2.333 50 30 CEEALO C[C@H]1CCN(c2ncccc2C#N)C[C@H]1n1cc[nH+]c1 ZINC000268282360 154144234 /nfs/dbraw/zinc/14/42/34/154144234.db2.gz RRKPWSJNSQJLBN-GXTWGEPZSA-N 1 2 267.336 2.237 50 30 CEEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccncc2)c(C)c1 ZINC000005014112 170055687 /nfs/dbraw/zinc/05/56/87/170055687.db2.gz SSENGVNLEOVXJZ-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO C=CC[NH+]1CCN(Cc2cnc(Cl)s2)CC1 ZINC000020367021 171165935 /nfs/dbraw/zinc/16/59/35/171165935.db2.gz ALWBDIDUWDYQDZ-UHFFFAOYSA-N 1 2 257.790 2.100 50 30 CEEALO CCc1ncc2c(n1)C[N@@H+](Cc1cccc(C#N)c1)CC2 ZINC000070016850 175867429 /nfs/dbraw/zinc/86/74/29/175867429.db2.gz IZCQRPDZBHPPPO-UHFFFAOYSA-N 1 2 278.359 2.469 50 30 CEEALO CCc1ncc2c(n1)C[N@H+](Cc1cccc(C#N)c1)CC2 ZINC000070016850 175867430 /nfs/dbraw/zinc/86/74/30/175867430.db2.gz IZCQRPDZBHPPPO-UHFFFAOYSA-N 1 2 278.359 2.469 50 30 CEEALO N#Cc1cccc(C[NH+]2CCN(Cc3cscn3)CC2)c1 ZINC000071826835 176271887 /nfs/dbraw/zinc/27/18/87/176271887.db2.gz ZWNSMXCAOKQKNC-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO Cc1cc(CN2CC[NH+](Cc3ccccc3C#N)CC2)no1 ZINC000071867384 176281679 /nfs/dbraw/zinc/28/16/79/176281679.db2.gz MEDYWAYTWUKXMU-UHFFFAOYSA-N 1 2 296.374 2.173 50 30 CEEALO CC#CCC[N@@H+]1CCO[C@@H](c2cccc(OC)c2)C1 ZINC000156484848 526308069 /nfs/dbraw/zinc/30/80/69/526308069.db2.gz UZQNUQIFTVNANZ-MRXNPFEDSA-N 1 2 259.349 2.482 50 30 CEEALO CC#CCC[N@H+]1CCO[C@@H](c2cccc(OC)c2)C1 ZINC000156484848 526308071 /nfs/dbraw/zinc/30/80/71/526308071.db2.gz UZQNUQIFTVNANZ-MRXNPFEDSA-N 1 2 259.349 2.482 50 30 CEEALO C#CCCC1(CCC(=O)N2CCC(n3cc[nH+]c3)CC2)N=N1 ZINC000952879802 815073677 /nfs/dbraw/zinc/07/36/77/815073677.db2.gz AWSBNITZIRHARH-UHFFFAOYSA-N 1 2 299.378 2.402 50 30 CEEALO N#CCCCOC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097034378 185157330 /nfs/dbraw/zinc/15/73/30/185157330.db2.gz CTRRLEHILLDZQY-UHFFFAOYSA-N 1 2 255.277 2.333 50 30 CEEALO CC[C@H]1CCC[N@H+](CC(=O)Nc2nncs2)C1 ZINC000048366079 362260561 /nfs/dbraw/zinc/26/05/61/362260561.db2.gz MAWMWHARUWYMMU-VIFPVBQESA-N 1 2 254.359 2.248 50 30 CEEALO CC[C@H]1CCC[N@@H+](CC(=O)Nc2nncs2)C1 ZINC000048366079 362260566 /nfs/dbraw/zinc/26/05/66/362260566.db2.gz MAWMWHARUWYMMU-VIFPVBQESA-N 1 2 254.359 2.248 50 30 CEEALO C=CCO[C@H](C)C(=O)NCCn1c(C)[nH+]c2ccccc21 ZINC000058390929 362626454 /nfs/dbraw/zinc/62/64/54/362626454.db2.gz YEQKBIKGJNOWCT-GFCCVEGCSA-N 1 2 287.363 2.052 50 30 CEEALO Cc1nn(C(C)C)c(C)c1C[N@@H+]1CCn2nc(C#N)cc2C1 ZINC000670461949 540422553 /nfs/dbraw/zinc/42/25/53/540422553.db2.gz QOBDRUCQZDELPG-UHFFFAOYSA-N 1 2 298.394 2.165 50 30 CEEALO Cc1nn(C(C)C)c(C)c1C[N@H+]1CCn2nc(C#N)cc2C1 ZINC000670461949 540422556 /nfs/dbraw/zinc/42/25/56/540422556.db2.gz QOBDRUCQZDELPG-UHFFFAOYSA-N 1 2 298.394 2.165 50 30 CEEALO c1cn(-c2ccc(N=NCc3ccccc3)nn2)c[nH+]1 ZINC000003893563 361293497 /nfs/dbraw/zinc/29/34/97/361293497.db2.gz HHPYZGCOAAJZTN-MHWRWJLKSA-N 1 2 264.292 2.108 50 30 CEEALO COc1ccc(OCC#CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013153416 361420967 /nfs/dbraw/zinc/42/09/67/361420967.db2.gz SJHVBGUINXPXAF-GASCZTMLSA-N 1 2 289.375 2.187 50 30 CEEALO COc1ccc(OCC#CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013153416 361420970 /nfs/dbraw/zinc/42/09/70/361420970.db2.gz SJHVBGUINXPXAF-GASCZTMLSA-N 1 2 289.375 2.187 50 30 CEEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H](C)C2)c(C#N)c1C ZINC000025948610 361632908 /nfs/dbraw/zinc/63/29/08/361632908.db2.gz XGUWDVUEDLRCOD-SNVBAGLBSA-N 1 2 275.352 2.439 50 30 CEEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H](C)C2)c(C#N)c1C ZINC000025948610 361632913 /nfs/dbraw/zinc/63/29/13/361632913.db2.gz XGUWDVUEDLRCOD-SNVBAGLBSA-N 1 2 275.352 2.439 50 30 CEEALO CCCc1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000026779495 361644611 /nfs/dbraw/zinc/64/46/11/361644611.db2.gz CMGKCCJYRJVAHG-UHFFFAOYSA-N 1 2 259.313 2.197 50 30 CEEALO N#Cc1ccc(CN2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000027378042 361652791 /nfs/dbraw/zinc/65/27/91/361652791.db2.gz FIQXMTOEOQPWNT-UHFFFAOYSA-N 1 2 292.386 2.271 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1nc2ccccc2s1 ZINC000027541557 361655047 /nfs/dbraw/zinc/65/50/47/361655047.db2.gz CKAXLDDWPOQESS-NSHDSACASA-N 1 2 289.404 2.419 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000027541557 361655051 /nfs/dbraw/zinc/65/50/51/361655051.db2.gz CKAXLDDWPOQESS-NSHDSACASA-N 1 2 289.404 2.419 50 30 CEEALO Cc1ccc(-n2ncc(C#N)c2/[NH+]=C/N2CCOCC2)cc1 ZINC000101060490 364554722 /nfs/dbraw/zinc/55/47/22/364554722.db2.gz JTYCUTQDCSENAQ-LDADJPATSA-N 1 2 295.346 2.044 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@H](C#N)[C@@H](O)c1ccccn1 ZINC000106163403 364704505 /nfs/dbraw/zinc/70/45/05/364704505.db2.gz WTHWFIFQVKTAEV-DOTOQJQBSA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@H](C#N)[C@@H](O)c1ccccn1 ZINC000106163403 364704511 /nfs/dbraw/zinc/70/45/11/364704511.db2.gz WTHWFIFQVKTAEV-DOTOQJQBSA-N 1 2 281.359 2.387 50 30 CEEALO Cc1cc(C)c(C#N)c(SCC[N@@H+]2CCO[C@@H](C)C2)n1 ZINC000170605492 367385895 /nfs/dbraw/zinc/38/58/95/367385895.db2.gz OIZWJUKTSDTFRN-ZDUSSCGKSA-N 1 2 291.420 2.383 50 30 CEEALO Cc1cc(C)c(C#N)c(SCC[N@H+]2CCO[C@@H](C)C2)n1 ZINC000170605492 367385900 /nfs/dbraw/zinc/38/59/00/367385900.db2.gz OIZWJUKTSDTFRN-ZDUSSCGKSA-N 1 2 291.420 2.383 50 30 CEEALO Cc1ccc(NC(=O)N2CC[C@H](c3[nH+]ccn3C)C2)c(C)n1 ZINC000328876330 376914631 /nfs/dbraw/zinc/91/46/31/376914631.db2.gz SKYGVIKLRJFKRA-ZDUSSCGKSA-N 1 2 299.378 2.467 50 30 CEEALO C=C(Cl)C[N@@H+](CCO)Cc1ccccc1OC ZINC000069509769 394584434 /nfs/dbraw/zinc/58/44/34/394584434.db2.gz PWUWSQDHUDQEMX-UHFFFAOYSA-N 1 2 255.745 2.242 50 30 CEEALO C=C(Cl)C[N@H+](CCO)Cc1ccccc1OC ZINC000069509769 394584437 /nfs/dbraw/zinc/58/44/37/394584437.db2.gz PWUWSQDHUDQEMX-UHFFFAOYSA-N 1 2 255.745 2.242 50 30 CEEALO CC(C)c1nnc(NC(=O)C[NH+]2CCCC2)s1 ZINC000025779005 171465944 /nfs/dbraw/zinc/46/59/44/171465944.db2.gz IBMPWLACKQCEAW-UHFFFAOYSA-N 1 2 254.359 2.345 50 30 CEEALO C[N@H+](Cc1ccc(C#N)cc1)[C@H](C(N)=O)c1ccccc1 ZINC000046529090 175397369 /nfs/dbraw/zinc/39/73/69/175397369.db2.gz WLKZBYPOXBOKAO-INIZCTEOSA-N 1 2 279.343 2.217 50 30 CEEALO C[N@@H+](Cc1ccc(C#N)cc1)[C@H](C(N)=O)c1ccccc1 ZINC000046529090 175397370 /nfs/dbraw/zinc/39/73/70/175397370.db2.gz WLKZBYPOXBOKAO-INIZCTEOSA-N 1 2 279.343 2.217 50 30 CEEALO Cc1cc(C)n(C2C[NH+](CCOc3ccccc3C#N)C2)n1 ZINC000071880718 176287925 /nfs/dbraw/zinc/28/79/25/176287925.db2.gz ARNXODFFFHHVGZ-UHFFFAOYSA-N 1 2 296.374 2.307 50 30 CEEALO CC(C)c1ccc(/C=[NH+]/[C@H]2CCS(=O)(=O)C2)cc1 ZINC000006307392 278021365 /nfs/dbraw/zinc/02/13/65/278021365.db2.gz ZUFJTCZSKWXKMD-AHSSXEFNSA-N 1 2 265.378 2.416 50 30 CEEALO C[C@@H]1CO[C@@H](C)C[N@@H+]1Cc1cn2ccccc2c1C#N ZINC000058172248 288383646 /nfs/dbraw/zinc/38/36/46/288383646.db2.gz SDDHYIRPLDZCSS-OLZOCXBDSA-N 1 2 269.348 2.420 50 30 CEEALO C[C@@H]1CO[C@@H](C)C[N@H+]1Cc1cn2ccccc2c1C#N ZINC000058172248 288383649 /nfs/dbraw/zinc/38/36/49/288383649.db2.gz SDDHYIRPLDZCSS-OLZOCXBDSA-N 1 2 269.348 2.420 50 30 CEEALO C[NH+](C)[C@@H](C(=O)N1CCC(C#N)CC1)c1ccccc1F ZINC000095369966 289271061 /nfs/dbraw/zinc/27/10/61/289271061.db2.gz ORNMPVJXPVPGNF-OAHLLOKOSA-N 1 2 289.354 2.191 50 30 CEEALO C=C(Br)C[NH2+][C@H](COC)c1ccco1 ZINC000096502719 526429367 /nfs/dbraw/zinc/42/93/67/526429367.db2.gz GQWRYVBSXVRMAM-SECBINFHSA-N 1 2 260.131 2.465 50 30 CEEALO CC[C@@H](C(=O)ONC(=[NH2+])c1cccnc1)c1ccccc1 ZINC000004200269 529294841 /nfs/dbraw/zinc/29/48/41/529294841.db2.gz SHXPXEIDJRRBBU-CQSZACIVSA-N 1 2 283.331 2.439 50 30 CEEALO C=CCOc1ccc(C[N@@H+]2CCOC[C@@H]2C)cc1OC ZINC000091814921 180261356 /nfs/dbraw/zinc/26/13/56/180261356.db2.gz AUIMJRSGKARJRD-ZDUSSCGKSA-N 1 2 277.364 2.481 50 30 CEEALO C=CCOc1ccc(C[N@H+]2CCOC[C@@H]2C)cc1OC ZINC000091814921 180261359 /nfs/dbraw/zinc/26/13/59/180261359.db2.gz AUIMJRSGKARJRD-ZDUSSCGKSA-N 1 2 277.364 2.481 50 30 CEEALO C=CCN(CC=C)C(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000069697196 362991141 /nfs/dbraw/zinc/99/11/41/362991141.db2.gz ROYXVKKXBFBTLT-UHFFFAOYSA-N 1 2 274.368 2.103 50 30 CEEALO C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1sccc1C#N ZINC000003349917 361276311 /nfs/dbraw/zinc/27/63/11/361276311.db2.gz FCZPEPXMDNQPQQ-SNVBAGLBSA-N 1 2 263.366 2.433 50 30 CEEALO C[C@@H]1CCCC[N@H+]1CC(=O)Nc1sccc1C#N ZINC000003349917 361276312 /nfs/dbraw/zinc/27/63/12/361276312.db2.gz FCZPEPXMDNQPQQ-SNVBAGLBSA-N 1 2 263.366 2.433 50 30 CEEALO [NH2+]=C(NOC(=O)Cc1ccc(Cl)cc1)c1ccncc1 ZINC000013878959 361444124 /nfs/dbraw/zinc/44/41/24/361444124.db2.gz UQWBKYAGKHCUKA-UHFFFAOYSA-N 1 2 289.722 2.141 50 30 CEEALO C[N@H+](Cc1nc(C2CC2)no1)Cc1cccc(C#N)c1 ZINC000026331363 361638552 /nfs/dbraw/zinc/63/85/52/361638552.db2.gz DRUQTXONPAMHHP-UHFFFAOYSA-N 1 2 268.320 2.451 50 30 CEEALO C[N@@H+](Cc1nc(C2CC2)no1)Cc1cccc(C#N)c1 ZINC000026331363 361638558 /nfs/dbraw/zinc/63/85/58/361638558.db2.gz DRUQTXONPAMHHP-UHFFFAOYSA-N 1 2 268.320 2.451 50 30 CEEALO N#Cc1c(F)cccc1SCC[NH+]1CCOCC1 ZINC000090069530 364037557 /nfs/dbraw/zinc/03/75/57/364037557.db2.gz KEWAXGJZLXALOO-UHFFFAOYSA-N 1 2 266.341 2.122 50 30 CEEALO COCCN1[C@H](C)C[N@@H+](Cc2cc(C#N)cs2)C[C@@H]1C ZINC000093479266 364189935 /nfs/dbraw/zinc/18/99/35/364189935.db2.gz YMMVFMWERHPFES-BETUJISGSA-N 1 2 293.436 2.161 50 30 CEEALO COCCN1[C@H](C)C[N@H+](Cc2cc(C#N)cs2)C[C@@H]1C ZINC000093479266 364189939 /nfs/dbraw/zinc/18/99/39/364189939.db2.gz YMMVFMWERHPFES-BETUJISGSA-N 1 2 293.436 2.161 50 30 CEEALO CC(=O)C1=C(NCCc2[nH]c3ccccc3[nH+]2)CCCC1=O ZINC000100168084 364540946 /nfs/dbraw/zinc/54/09/46/364540946.db2.gz TZHHQUIOLMZCJX-UHFFFAOYSA-N 1 2 297.358 2.291 50 30 CEEALO C#CCCCOc1ccc[nH+]c1N1CCCO[C@@H](C)C1 ZINC000408518471 375506840 /nfs/dbraw/zinc/50/68/40/375506840.db2.gz JODSCWRSXURPTG-AWEZNQCLSA-N 1 2 274.364 2.489 50 30 CEEALO N#Cc1cc(C[N@H+]2CC[C@@](O)(C(F)(F)F)C2)ccc1F ZINC000268183365 190384119 /nfs/dbraw/zinc/38/41/19/190384119.db2.gz CZTFKQMGYBWZJN-LBPRGKRZSA-N 1 2 288.244 2.196 50 30 CEEALO N#Cc1cc(C[N@@H+]2CC[C@@](O)(C(F)(F)F)C2)ccc1F ZINC000268183365 190384120 /nfs/dbraw/zinc/38/41/20/190384120.db2.gz CZTFKQMGYBWZJN-LBPRGKRZSA-N 1 2 288.244 2.196 50 30 CEEALO C=CCn1cc(C[NH2+][C@@H](CC)c2nc(C)no2)c(C)n1 ZINC000055060796 394561333 /nfs/dbraw/zinc/56/13/33/394561333.db2.gz MMRGPBOUHKPFAX-ZDUSSCGKSA-N 1 2 275.356 2.310 50 30 CEEALO C=C(Br)C[N@@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000328588691 394553796 /nfs/dbraw/zinc/55/37/96/394553796.db2.gz MQZNMLZBYODTBW-ONGXEEELSA-N 1 2 260.175 2.394 50 30 CEEALO C=C(Br)C[N@H+]1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000328588691 394553799 /nfs/dbraw/zinc/55/37/99/394553799.db2.gz MQZNMLZBYODTBW-ONGXEEELSA-N 1 2 260.175 2.394 50 30 CEEALO N#Cc1nccnc1Oc1cccc(-n2cc[nH+]c2)c1 ZINC000096413746 394683403 /nfs/dbraw/zinc/68/34/03/394683403.db2.gz URYFMOFASAEFMO-UHFFFAOYSA-N 1 2 263.260 2.326 50 30 CEEALO Cc1ncc(CO)c(/C=[NH+]/CCc2ccccc2)c1O ZINC000005110510 170066738 /nfs/dbraw/zinc/06/67/38/170066738.db2.gz PKBWDUIRQFMRRW-LICLKQGHSA-N 1 2 270.332 2.250 50 30 CEEALO [NH2+]=C(NOC(=O)CCCOc1ccccc1)c1ccncc1 ZINC000004978619 260016869 /nfs/dbraw/zinc/01/68/69/260016869.db2.gz ZHJBFWGDTVXJNC-UHFFFAOYSA-N 1 2 299.330 2.104 50 30 CEEALO C[C@@H]1CCc2nc(N)c(C#N)c(-c3c[nH]c[nH+]3)c2C1 ZINC000071759702 278624250 /nfs/dbraw/zinc/62/42/50/278624250.db2.gz XZPBSFYEPUUTPK-MRVPVSSYSA-N 1 2 253.309 2.050 50 30 CEEALO Cc1cc(C[N@@H+](C)Cc2cc(C#CCO)cs2)on1 ZINC000823708516 810626266 /nfs/dbraw/zinc/62/62/66/810626266.db2.gz GCKIUCCSGXSENJ-UHFFFAOYSA-N 1 2 276.361 2.020 50 30 CEEALO Cc1cc(C[N@H+](C)Cc2cc(C#CCO)cs2)on1 ZINC000823708516 810626269 /nfs/dbraw/zinc/62/62/69/810626269.db2.gz GCKIUCCSGXSENJ-UHFFFAOYSA-N 1 2 276.361 2.020 50 30 CEEALO N#Cc1ccc(OCC[N@@H+]2CCCC[C@H]2c2nnc[nH]2)cc1 ZINC000121778820 365614702 /nfs/dbraw/zinc/61/47/02/365614702.db2.gz VPEKLNDTADZOMW-HNNXBMFYSA-N 1 2 297.362 2.282 50 30 CEEALO N#Cc1ccc(OCC[N@H+]2CCCC[C@H]2c2nnc[nH]2)cc1 ZINC000121778820 365614709 /nfs/dbraw/zinc/61/47/09/365614709.db2.gz VPEKLNDTADZOMW-HNNXBMFYSA-N 1 2 297.362 2.282 50 30 CEEALO N#CCC[C@@H](C#N)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000040461065 361994789 /nfs/dbraw/zinc/99/47/89/361994789.db2.gz QIYMHTCEQGWDAU-AWEZNQCLSA-N 1 2 286.354 2.391 50 30 CEEALO C=CCN(CC=C)C(=O)C[N@@H+]1CCn2cccc2[C@H]1C ZINC000048345335 362259108 /nfs/dbraw/zinc/25/91/08/362259108.db2.gz HHFQUXCSJDKQCB-CQSZACIVSA-N 1 2 273.380 2.065 50 30 CEEALO C=CCN(CC=C)C(=O)C[N@H+]1CCn2cccc2[C@H]1C ZINC000048345335 362259110 /nfs/dbraw/zinc/25/91/10/362259110.db2.gz HHFQUXCSJDKQCB-CQSZACIVSA-N 1 2 273.380 2.065 50 30 CEEALO CC[N@@H+](CC(=O)NCC1(c2ccccc2)CC1)C[C@@H](C)C#N ZINC000071824803 363114476 /nfs/dbraw/zinc/11/44/76/363114476.db2.gz MRJZSDJKBDTQJI-HNNXBMFYSA-N 1 2 299.418 2.316 50 30 CEEALO CC[N@H+](CC(=O)NCC1(c2ccccc2)CC1)C[C@@H](C)C#N ZINC000071824803 363114485 /nfs/dbraw/zinc/11/44/85/363114485.db2.gz MRJZSDJKBDTQJI-HNNXBMFYSA-N 1 2 299.418 2.316 50 30 CEEALO C[C@H]1C[N@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)CCO1 ZINC000071840972 363117156 /nfs/dbraw/zinc/11/71/56/363117156.db2.gz UXRRCZOGFDOVDQ-ZDUSSCGKSA-N 1 2 282.347 2.100 50 30 CEEALO C[C@H]1C[N@@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)CCO1 ZINC000071840972 363117160 /nfs/dbraw/zinc/11/71/60/363117160.db2.gz UXRRCZOGFDOVDQ-ZDUSSCGKSA-N 1 2 282.347 2.100 50 30 CEEALO Cc1c(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)cc(C#N)n1C ZINC000121218477 538874590 /nfs/dbraw/zinc/87/45/90/538874590.db2.gz SYVQXAKGHYDJRW-ZDUSSCGKSA-N 1 2 283.379 2.308 50 30 CEEALO Cc1c(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)cc(C#N)n1C ZINC000121218477 538874593 /nfs/dbraw/zinc/87/45/93/538874593.db2.gz SYVQXAKGHYDJRW-ZDUSSCGKSA-N 1 2 283.379 2.308 50 30 CEEALO CC(=O)Nc1cccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)c1 ZINC000013124944 361419971 /nfs/dbraw/zinc/41/99/71/361419971.db2.gz GDTAMLHDEHESCG-UHFFFAOYSA-N 1 2 298.350 2.110 50 30 CEEALO Cc1[nH+]c2n(c1C)CCN(CCOc1ccc(C#N)cc1)C2 ZINC000097201457 364475788 /nfs/dbraw/zinc/47/57/88/364475788.db2.gz CWKSREXCUNYFDY-UHFFFAOYSA-N 1 2 296.374 2.266 50 30 CEEALO N#Cc1ccc(N2CC[C@H](CNc3cccc[nH+]3)C2)nc1 ZINC000097200880 364476600 /nfs/dbraw/zinc/47/66/00/364476600.db2.gz JLGMBUVTDLBIDJ-CQSZACIVSA-N 1 2 279.347 2.287 50 30 CEEALO CN(C)c1[nH+]cccc1CNc1cc(C#N)ccn1 ZINC000330032650 377047966 /nfs/dbraw/zinc/04/79/66/377047966.db2.gz QHHHHLHSIZXDFZ-UHFFFAOYSA-N 1 2 253.309 2.026 50 30 CEEALO C=CC[NH+]1CCN(C(=O)COc2ccc(C)c(C)c2)CC1 ZINC000020319753 394472749 /nfs/dbraw/zinc/47/27/49/394472749.db2.gz GEGUPKNLFUUXMB-UHFFFAOYSA-N 1 2 288.391 2.012 50 30 CEEALO C[N@@H+]1CCc2c(C#N)c(Cl)nc(N3CCCC3)c2C1 ZINC000020827495 277186950 /nfs/dbraw/zinc/18/69/50/277186950.db2.gz INOZFWQBJMAQFP-UHFFFAOYSA-N 1 2 276.771 2.195 50 30 CEEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(N3CCCC3)c2C1 ZINC000020827495 277186951 /nfs/dbraw/zinc/18/69/51/277186951.db2.gz INOZFWQBJMAQFP-UHFFFAOYSA-N 1 2 276.771 2.195 50 30 CEEALO C=C[C@H](CC)OC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000195576421 344523632 /nfs/dbraw/zinc/52/36/32/344523632.db2.gz YTCHKSHTJBSHGB-GFCCVEGCSA-N 1 2 257.293 2.389 50 30 CEEALO Cc1sc(NC(=O)Cn2cc[nH+]c2)c(C#N)c1C ZINC000084061929 178781811 /nfs/dbraw/zinc/78/18/11/178781811.db2.gz FRYPGRSSKGVKLM-UHFFFAOYSA-N 1 2 260.322 2.072 50 30 CEEALO C#CCn1cc(C[N@@H+](C)Cc2cnc3ccc(C)cn23)cn1 ZINC000092039569 539817452 /nfs/dbraw/zinc/81/74/52/539817452.db2.gz LPHLPOCKIVDAPG-UHFFFAOYSA-N 1 2 293.374 2.104 50 30 CEEALO C#CCn1cc(C[N@H+](C)Cc2cnc3ccc(C)cn23)cn1 ZINC000092039569 539817459 /nfs/dbraw/zinc/81/74/59/539817459.db2.gz LPHLPOCKIVDAPG-UHFFFAOYSA-N 1 2 293.374 2.104 50 30 CEEALO C#CCn1cc(CN(C)Cc2c[nH+]c3ccc(C)cn23)cn1 ZINC000092039569 539817466 /nfs/dbraw/zinc/81/74/66/539817466.db2.gz LPHLPOCKIVDAPG-UHFFFAOYSA-N 1 2 293.374 2.104 50 30 CEEALO N#Cc1nccnc1NCc1cccc(-c2[nH]cc[nH+]2)c1 ZINC000341930831 216157718 /nfs/dbraw/zinc/15/77/18/216157718.db2.gz FQRKGFDFWFJFDI-UHFFFAOYSA-N 1 2 276.303 2.350 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C3CCCC3)CC2)cc1 ZINC000023624022 361602425 /nfs/dbraw/zinc/60/24/25/361602425.db2.gz FDWCDGLABNCKGU-UHFFFAOYSA-N 1 2 297.402 2.393 50 30 CEEALO C=C(C)[C@H]1CC[C@](C)([NH+]2CCOCC2)/C(=N/O)C1 ZINC000025173239 361620926 /nfs/dbraw/zinc/62/09/26/361620926.db2.gz LADFPSWRESZXCA-OJFADLDKSA-N 1 2 252.358 2.284 50 30 CEEALO C#CC[NH+]1CCN(C(=O)C[C@H](C)CCc2ccccc2)CC1 ZINC000095389965 364354277 /nfs/dbraw/zinc/35/42/77/364354277.db2.gz PIEJMFPBNVVKFL-QGZVFWFLSA-N 1 2 298.430 2.423 50 30 CEEALO C=C(Br)C[NH2+][C@H](C)c1nnc2ccccn21 ZINC000097111413 364455684 /nfs/dbraw/zinc/45/56/84/364455684.db2.gz BKOVNXSPYIHOFO-SECBINFHSA-N 1 2 281.157 2.289 50 30 CEEALO C[N@H+](C[C@@H](C#N)CCC#N)C[C@H]1COc2ccccc2O1 ZINC000248138234 371163512 /nfs/dbraw/zinc/16/35/12/371163512.db2.gz SIDVVADAXWXGBL-KGLIPLIRSA-N 1 2 285.347 2.202 50 30 CEEALO C[N@@H+](C[C@@H](C#N)CCC#N)C[C@H]1COc2ccccc2O1 ZINC000248138234 371163516 /nfs/dbraw/zinc/16/35/16/371163516.db2.gz SIDVVADAXWXGBL-KGLIPLIRSA-N 1 2 285.347 2.202 50 30 CEEALO C=CCNc1nc(-c2ccccc2)nc(-n2cc[nH+]c2)n1 ZINC000006056404 170172549 /nfs/dbraw/zinc/17/25/49/170172549.db2.gz UDDCYCCMVCYADO-UHFFFAOYSA-N 1 2 278.319 2.322 50 30 CEEALO Cc1cc(C)nc(NC(=[NH2+])Nc2cccc(F)c2)n1 ZINC000006233286 170184473 /nfs/dbraw/zinc/18/44/73/170184473.db2.gz UJXTVTCUXWGWKW-UHFFFAOYSA-N 1 2 259.288 2.291 50 30 CEEALO CCOC(=O)Nc1ccc([NH+]=CN(C)C)c(C#N)c1 ZINC000035287550 172105314 /nfs/dbraw/zinc/10/53/14/172105314.db2.gz AWAQIGZFMXSMMA-OQLLNIDSSA-N 1 2 260.297 2.348 50 30 CEEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)Cc1ccco1 ZINC000044867556 175268158 /nfs/dbraw/zinc/26/81/58/175268158.db2.gz DUKDLVHXNGXKQT-CYBMUJFWSA-N 1 2 289.379 2.443 50 30 CEEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@@H+](C)Cc1ccco1 ZINC000044867556 175268160 /nfs/dbraw/zinc/26/81/60/175268160.db2.gz DUKDLVHXNGXKQT-CYBMUJFWSA-N 1 2 289.379 2.443 50 30 CEEALO C#CCOc1ccccc1C[N@@H+](C)[C@@H](C)C(=O)NC(C)C ZINC000068829181 518332479 /nfs/dbraw/zinc/33/24/79/518332479.db2.gz VRYNNNZASNOVHM-AWEZNQCLSA-N 1 2 288.391 2.044 50 30 CEEALO C#CCOc1ccccc1C[N@H+](C)[C@@H](C)C(=O)NC(C)C ZINC000068829181 518332483 /nfs/dbraw/zinc/33/24/83/518332483.db2.gz VRYNNNZASNOVHM-AWEZNQCLSA-N 1 2 288.391 2.044 50 30 CEEALO Cn1c2c([nH+]c1C1CC1)CN(C[C@H](C#N)CCC#N)CC2 ZINC000084310813 566882263 /nfs/dbraw/zinc/88/22/63/566882263.db2.gz CKCZXJMDXYHWBV-LBPRGKRZSA-N 1 2 283.379 2.099 50 30 CEEALO C=CCOc1ccc(C[N@H+]2C[C@@H](O)[C@H](F)C2)cc1CC=C ZINC000952961379 815079921 /nfs/dbraw/zinc/07/99/21/815079921.db2.gz PXNQYAVZFXLDMX-HZPDHXFCSA-N 1 2 291.366 2.495 50 30 CEEALO C=CCOc1ccc(C[N@@H+]2C[C@@H](O)[C@H](F)C2)cc1CC=C ZINC000952961379 815079927 /nfs/dbraw/zinc/07/99/27/815079927.db2.gz PXNQYAVZFXLDMX-HZPDHXFCSA-N 1 2 291.366 2.495 50 30 CEEALO C=CCOc1ccccc1C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000585122654 813686529 /nfs/dbraw/zinc/68/65/29/813686529.db2.gz MVWLBBUYABWDJG-ZDUSSCGKSA-N 1 2 283.331 2.323 50 30 CEEALO [NH2+]=C(NOC(=O)CCCc1ccccc1)c1ccncc1 ZINC000004755255 230369021 /nfs/dbraw/zinc/36/90/21/230369021.db2.gz HSUXLXQRBZFEIM-UHFFFAOYSA-N 1 2 283.331 2.268 50 30 CEEALO C=CCNC(=O)C[N@@H+]1CCn2cccc2[C@H]1c1ccccc1 ZINC000096840006 185116657 /nfs/dbraw/zinc/11/66/57/185116657.db2.gz FWISWRQDRLLDTN-GOSISDBHSA-N 1 2 295.386 2.195 50 30 CEEALO C=CCNC(=O)C[N@H+]1CCn2cccc2[C@H]1c1ccccc1 ZINC000096840006 185116659 /nfs/dbraw/zinc/11/66/59/185116659.db2.gz FWISWRQDRLLDTN-GOSISDBHSA-N 1 2 295.386 2.195 50 30 CEEALO C[C@@H](c1ccccn1)[NH+]1CCN(Cc2ccc(C#N)o2)CC1 ZINC000155060925 344436896 /nfs/dbraw/zinc/43/68/96/344436896.db2.gz PDMKFCXLJDPBHK-AWEZNQCLSA-N 1 2 296.374 2.425 50 30 CEEALO N#Cc1ccc(N2CC[NH+](Cc3ccncc3)CC2)c(F)c1 ZINC000062639887 362719490 /nfs/dbraw/zinc/71/94/90/362719490.db2.gz BSSRXJMALNOQAS-UHFFFAOYSA-N 1 2 296.349 2.415 50 30 CEEALO O=C(c1ccncc1)C1=C(O)[NH+]=C(C2CCCCC2)NN1 ZINC000003177243 361266799 /nfs/dbraw/zinc/26/67/99/361266799.db2.gz LKOOITNXRGDKSG-UHFFFAOYSA-N 1 2 286.335 2.078 50 30 CEEALO O=C(C[C@H]1[NH2+]CCNC1=O)Nc1cccc(Cl)c1 ZINC000082136030 363751826 /nfs/dbraw/zinc/75/18/26/363751826.db2.gz MGTMKYZRPOXGJF-SNVBAGLBSA-N 1 2 267.716 2.246 50 30 CEEALO Cn1cccc1C[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000155267831 366812938 /nfs/dbraw/zinc/81/29/38/366812938.db2.gz UUGGLFCZUHIWTH-GOSISDBHSA-N 1 2 294.402 2.408 50 30 CEEALO C=C(C)C[N@H+](CC)Cn1c2cc([N+](=O)[O-])ccc2oc1=O ZINC000012932064 361409979 /nfs/dbraw/zinc/40/99/79/361409979.db2.gz ZLIFEXHGIVGODG-UHFFFAOYSA-N 1 2 291.307 2.358 50 30 CEEALO C=C(C)C[N@@H+](CC)Cn1c2cc([N+](=O)[O-])ccc2oc1=O ZINC000012932064 361409982 /nfs/dbraw/zinc/40/99/82/361409982.db2.gz ZLIFEXHGIVGODG-UHFFFAOYSA-N 1 2 291.307 2.358 50 30 CEEALO Cc1nnc(NC(=O)C[N@H+]2CCC[C@@H](C)C2)s1 ZINC000020027038 361574192 /nfs/dbraw/zinc/57/41/92/361574192.db2.gz DYLATVDHRZTZSN-MRVPVSSYSA-N 1 2 254.359 2.166 50 30 CEEALO Cc1nnc(NC(=O)C[N@@H+]2CCC[C@@H](C)C2)s1 ZINC000020027038 361574196 /nfs/dbraw/zinc/57/41/96/361574196.db2.gz DYLATVDHRZTZSN-MRVPVSSYSA-N 1 2 254.359 2.166 50 30 CEEALO CCC(=NNC(N)=[NH2+])c1cc(Cl)cc(Cl)c1O ZINC000263632061 371944788 /nfs/dbraw/zinc/94/47/88/371944788.db2.gz JVBLPNGIANPEGS-UHFFFAOYSA-N 1 2 275.139 2.296 50 30 CEEALO C=C(Cl)C[N@@H+]1CCC[C@H]1C(=O)NCc1ccco1 ZINC000071904914 394590574 /nfs/dbraw/zinc/59/05/74/394590574.db2.gz CFGZBUNBXPUUTC-LBPRGKRZSA-N 1 2 268.744 2.113 50 30 CEEALO C=C(Cl)C[N@H+]1CCC[C@H]1C(=O)NCc1ccco1 ZINC000071904914 394590576 /nfs/dbraw/zinc/59/05/76/394590576.db2.gz CFGZBUNBXPUUTC-LBPRGKRZSA-N 1 2 268.744 2.113 50 30 CEEALO N#Cc1cc([N+](=O)[O-])ccc1NCCCn1cc[nH+]c1 ZINC000005265778 170081289 /nfs/dbraw/zinc/08/12/89/170081289.db2.gz QMSZIXUUIPYHJV-UHFFFAOYSA-N 1 2 271.280 2.165 50 30 CEEALO CC(C)c1[nH+]c2c(n1C)CCN(c1cccnc1C#N)C2 ZINC000097141287 278076143 /nfs/dbraw/zinc/07/61/43/278076143.db2.gz HILLXCSSEMOCER-UHFFFAOYSA-N 1 2 281.363 2.373 50 30 CEEALO C#CCOc1ccccc1C[N@@H+](C)[C@H](C)C(=O)NC(C)C ZINC000068829176 518333579 /nfs/dbraw/zinc/33/35/79/518333579.db2.gz VRYNNNZASNOVHM-CQSZACIVSA-N 1 2 288.391 2.044 50 30 CEEALO C#CCOc1ccccc1C[N@H+](C)[C@H](C)C(=O)NC(C)C ZINC000068829176 518333585 /nfs/dbraw/zinc/33/35/85/518333585.db2.gz VRYNNNZASNOVHM-CQSZACIVSA-N 1 2 288.391 2.044 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2csc(C)c2)CC1 ZINC000055062744 518865909 /nfs/dbraw/zinc/86/59/09/518865909.db2.gz OIFIBNNMXKCQRN-UHFFFAOYSA-N 1 2 250.367 2.000 50 30 CEEALO C=CCN(CC=C)C(=O)C[N@@H+]1CCn2cccc2[C@@H]1C ZINC000048345337 362258678 /nfs/dbraw/zinc/25/86/78/362258678.db2.gz HHFQUXCSJDKQCB-AWEZNQCLSA-N 1 2 273.380 2.065 50 30 CEEALO C=CCN(CC=C)C(=O)C[N@H+]1CCn2cccc2[C@@H]1C ZINC000048345337 362258686 /nfs/dbraw/zinc/25/86/86/362258686.db2.gz HHFQUXCSJDKQCB-AWEZNQCLSA-N 1 2 273.380 2.065 50 30 CEEALO CN(C)c1ccc(C[N@@H+]2CCC[C@@](C)(C#N)C2)cn1 ZINC000612406863 347880649 /nfs/dbraw/zinc/88/06/49/347880649.db2.gz VTCXPUBGTMCGTM-HNNXBMFYSA-N 1 2 258.369 2.273 50 30 CEEALO CN(C)c1ccc(C[N@H+]2CCC[C@@](C)(C#N)C2)cn1 ZINC000612406863 347880653 /nfs/dbraw/zinc/88/06/53/347880653.db2.gz VTCXPUBGTMCGTM-HNNXBMFYSA-N 1 2 258.369 2.273 50 30 CEEALO [NH2+]=C(NOC(=O)c1cccc(Cl)c1)c1cccnc1 ZINC000004151807 361302667 /nfs/dbraw/zinc/30/26/67/361302667.db2.gz YKYYEGDKMZQJBL-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO COc1cc(Cl)ccc1OCC#CC[NH+]1CCOCC1 ZINC000016623660 361494354 /nfs/dbraw/zinc/49/43/54/361494354.db2.gz BCJPXRKGFGVPNI-UHFFFAOYSA-N 1 2 295.766 2.063 50 30 CEEALO N#Cc1cccc(C[NH2+]Cc2nncn2-c2ccccc2)c1 ZINC000097731756 364518381 /nfs/dbraw/zinc/51/83/81/364518381.db2.gz BOFRMWFDQQCGSE-UHFFFAOYSA-N 1 2 289.342 2.429 50 30 CEEALO Cc1cn2c([nH+]1)[C@H](CNC(=O)[C@H]1CCCO1)CCC2 ZINC000328778154 376897836 /nfs/dbraw/zinc/89/78/36/376897836.db2.gz DLWJEAICEROUKO-NWDGAFQWSA-N 1 2 263.341 2.204 50 30 CEEALO N#CCC[N@H+](Cc1cn2ccsc2n1)C1CCOCC1 ZINC000096421159 394687239 /nfs/dbraw/zinc/68/72/39/394687239.db2.gz RFBXLRMYJIMVMF-UHFFFAOYSA-N 1 2 290.392 2.290 50 30 CEEALO N#CCC[N@@H+](Cc1cn2ccsc2n1)C1CCOCC1 ZINC000096421159 394687241 /nfs/dbraw/zinc/68/72/41/394687241.db2.gz RFBXLRMYJIMVMF-UHFFFAOYSA-N 1 2 290.392 2.290 50 30 CEEALO C[C@@H]1C[N@H+](CCCC#N)CCN1C(=O)OC(C)(C)C ZINC000096424564 394688544 /nfs/dbraw/zinc/68/85/44/394688544.db2.gz QPCGOBAEFZACGL-GFCCVEGCSA-N 1 2 267.373 2.231 50 30 CEEALO C[C@@H]1C[N@@H+](CCCC#N)CCN1C(=O)OC(C)(C)C ZINC000096424564 394688548 /nfs/dbraw/zinc/68/85/48/394688548.db2.gz QPCGOBAEFZACGL-GFCCVEGCSA-N 1 2 267.373 2.231 50 30 CEEALO Cc1nnc([C@H]2C[N@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048319 293125752 /nfs/dbraw/zinc/12/57/52/293125752.db2.gz DYMWRQLDYJLVOJ-XHDPSFHLSA-N 1 2 297.362 2.119 50 30 CEEALO Cc1nnc([C@H]2C[N@@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048319 293125753 /nfs/dbraw/zinc/12/57/53/293125753.db2.gz DYMWRQLDYJLVOJ-XHDPSFHLSA-N 1 2 297.362 2.119 50 30 CEEALO C=CC[NH+]1CCN(C(=O)CSc2ccccc2)CC1 ZINC000020160927 518862149 /nfs/dbraw/zinc/86/21/49/518862149.db2.gz QOGGHGNIRYUWBB-UHFFFAOYSA-N 1 2 276.405 2.109 50 30 CEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)Cc1ccccc1F ZINC000007017602 519828907 /nfs/dbraw/zinc/82/89/07/519828907.db2.gz FIXHIGLHEUYNLD-INIZCTEOSA-N 1 2 291.370 2.312 50 30 CEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)Cc1ccccc1F ZINC000007017602 519828908 /nfs/dbraw/zinc/82/89/08/519828908.db2.gz FIXHIGLHEUYNLD-INIZCTEOSA-N 1 2 291.370 2.312 50 30 CEEALO C#CCCCCC(=O)OCCc1cn2c([nH+]1)CCCC2 ZINC000888099805 628867630 /nfs/dbraw/zinc/86/76/30/628867630.db2.gz YBZNSTNCIOHFQC-UHFFFAOYSA-N 1 2 274.364 2.499 50 30 CEEALO [NH2+]=C(NOC(=O)CCCc1ccccc1)c1cccnc1 ZINC000003905231 230367935 /nfs/dbraw/zinc/36/79/35/230367935.db2.gz OFOLFRWDFLJPRT-UHFFFAOYSA-N 1 2 283.331 2.268 50 30 CEEALO C[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1cc[nH+]c1 ZINC000076921782 343902028 /nfs/dbraw/zinc/90/20/28/343902028.db2.gz NFMJCJYELKCQKL-NSHDSACASA-N 1 2 285.307 2.411 50 30 CEEALO C[C@@H]1C[N@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1 ZINC000106833766 186138805 /nfs/dbraw/zinc/13/88/05/186138805.db2.gz WSDUHBRMKKVSNZ-UONOGXRCSA-N 1 2 296.374 2.488 50 30 CEEALO C[C@@H]1C[N@@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1 ZINC000106833766 186138806 /nfs/dbraw/zinc/13/88/06/186138806.db2.gz WSDUHBRMKKVSNZ-UONOGXRCSA-N 1 2 296.374 2.488 50 30 CEEALO Cc1nnc(NC(=O)C[N@H+]2CCC[C@H](C)C2)s1 ZINC000020027040 361574117 /nfs/dbraw/zinc/57/41/17/361574117.db2.gz DYLATVDHRZTZSN-QMMMGPOBSA-N 1 2 254.359 2.166 50 30 CEEALO Cc1nnc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)s1 ZINC000020027040 361574119 /nfs/dbraw/zinc/57/41/19/361574119.db2.gz DYLATVDHRZTZSN-QMMMGPOBSA-N 1 2 254.359 2.166 50 30 CEEALO C=CCn1nnnc1SCc1ccc2[nH]c(C)[nH+]c2c1 ZINC000358853355 371248455 /nfs/dbraw/zinc/24/84/55/371248455.db2.gz MHLCNLNMJCGFQH-UHFFFAOYSA-N 1 2 286.364 2.336 50 30 CEEALO C=CCn1nnnc1SCc1ccc2[nH+]c(C)[nH]c2c1 ZINC000358853355 371248472 /nfs/dbraw/zinc/24/84/72/371248472.db2.gz MHLCNLNMJCGFQH-UHFFFAOYSA-N 1 2 286.364 2.336 50 30 CEEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2F)C[C@]2(CCOC2)O1 ZINC000280203619 375129579 /nfs/dbraw/zinc/12/95/79/375129579.db2.gz IETFNRKAKOOXBM-LRDDRELGSA-N 1 2 290.338 2.077 50 30 CEEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2F)C[C@]2(CCOC2)O1 ZINC000280203619 375129582 /nfs/dbraw/zinc/12/95/82/375129582.db2.gz IETFNRKAKOOXBM-LRDDRELGSA-N 1 2 290.338 2.077 50 30 CEEALO Cc1[nH+]c2ccccn2c1CN(C)C(=O)c1cc(C#N)c[nH]1 ZINC000426624706 377425590 /nfs/dbraw/zinc/42/55/90/377425590.db2.gz CFVXGCOBCNAEDJ-UHFFFAOYSA-N 1 2 293.330 2.115 50 30 CEEALO Cn1cc[nH+]c1-c1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1 ZINC000426415663 377406142 /nfs/dbraw/zinc/40/61/42/377406142.db2.gz TXPRFCDVVILNGI-ZDUSSCGKSA-N 1 2 294.358 2.463 50 30 CEEALO CN1c2ccccc2N(C)C1=C1C(=[NH2+])N2CCCC[C@@H]2C1=O ZINC000334157817 380245155 /nfs/dbraw/zinc/24/51/55/380245155.db2.gz TUTMNMWTDQQFIX-CYBMUJFWSA-N 1 2 296.374 2.199 50 30 CEEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccccc2C)CC1 ZINC000020418934 394471898 /nfs/dbraw/zinc/47/18/98/394471898.db2.gz JCZIXRKNAAOYMS-HNNXBMFYSA-N 1 2 288.391 2.093 50 30 CEEALO C=C(C)[C@@H]1CC[C@](C)([NH+]2CCOCC2)/C(=N/O)C1 ZINC000025173232 394476399 /nfs/dbraw/zinc/47/63/99/394476399.db2.gz LADFPSWRESZXCA-LKOUJHMZSA-N 1 2 252.358 2.284 50 30 CEEALO C[C@@H](Nc1[nH+]cnc2c1cnn2C)c1ccc(C#N)cc1 ZINC000037502133 173238508 /nfs/dbraw/zinc/23/85/08/173238508.db2.gz KXFLJEQFLWTWPG-SNVBAGLBSA-N 1 2 278.319 2.408 50 30 CEEALO CC(C)c1ccc(C#N)c(N[C@@H](C)C[NH+]2CCOCC2)n1 ZINC000534655066 328339254 /nfs/dbraw/zinc/33/92/54/328339254.db2.gz XKZAEJNGXBFNSX-ZDUSSCGKSA-N 1 2 288.395 2.209 50 30 CEEALO C[C@@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)C[C@H](C)O1 ZINC000032888182 361762910 /nfs/dbraw/zinc/76/29/10/361762910.db2.gz DALPITSYAVTYSV-BETUJISGSA-N 1 2 269.348 2.420 50 30 CEEALO C[C@@H]1C[N@H+](Cc2cn3ccccc3c2C#N)C[C@H](C)O1 ZINC000032888182 361762911 /nfs/dbraw/zinc/76/29/11/361762911.db2.gz DALPITSYAVTYSV-BETUJISGSA-N 1 2 269.348 2.420 50 30 CEEALO C[N@H+](C[C@H](C#N)CCC#N)C[C@H]1COc2ccccc2O1 ZINC000048333831 362256003 /nfs/dbraw/zinc/25/60/03/362256003.db2.gz SIDVVADAXWXGBL-KBPBESRZSA-N 1 2 285.347 2.202 50 30 CEEALO C[N@@H+](C[C@H](C#N)CCC#N)C[C@H]1COc2ccccc2O1 ZINC000048333831 362256009 /nfs/dbraw/zinc/25/60/09/362256009.db2.gz SIDVVADAXWXGBL-KBPBESRZSA-N 1 2 285.347 2.202 50 30 CEEALO CC[C@@H]1CCC[N@H+](CC(=O)Nc2nncs2)C1 ZINC000048366077 362260761 /nfs/dbraw/zinc/26/07/61/362260761.db2.gz MAWMWHARUWYMMU-SECBINFHSA-N 1 2 254.359 2.248 50 30 CEEALO CC[C@@H]1CCC[N@@H+](CC(=O)Nc2nncs2)C1 ZINC000048366077 362260767 /nfs/dbraw/zinc/26/07/67/362260767.db2.gz MAWMWHARUWYMMU-SECBINFHSA-N 1 2 254.359 2.248 50 30 CEEALO Cn1cc([C@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)cn1 ZINC000106844043 186140307 /nfs/dbraw/zinc/14/03/07/186140307.db2.gz YXPIMYRKGUDXMG-TZMCWYRMSA-N 1 2 257.341 2.001 50 30 CEEALO Cn1cc([C@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)cn1 ZINC000106844043 186140309 /nfs/dbraw/zinc/14/03/09/186140309.db2.gz YXPIMYRKGUDXMG-TZMCWYRMSA-N 1 2 257.341 2.001 50 30 CEEALO Cc1nnc(N2CCc3c([nH+]cn3C3CC3)C2)c(C#N)c1C ZINC000069437918 362968649 /nfs/dbraw/zinc/96/86/49/362968649.db2.gz HNBLDQRPZRFDDH-UHFFFAOYSA-N 1 2 294.362 2.059 50 30 CEEALO CC(=O)C1=C(C)[NH+]=C2N=CNN2[C@H]1c1ccc(Cl)cc1 ZINC000013124900 361419122 /nfs/dbraw/zinc/41/91/22/361419122.db2.gz WERKMSZMRLJDDF-ZDUSSCGKSA-N 1 2 288.738 2.462 50 30 CEEALO Cc1ccc(OCC#CC[NH+]2CCOCC2)cc1C ZINC000016622030 361493972 /nfs/dbraw/zinc/49/39/72/361493972.db2.gz PKIIPGNNAKCMKF-UHFFFAOYSA-N 1 2 259.349 2.018 50 30 CEEALO Cc1cc(C)c(NC(=[NH2+])Nc2nc(C)cc(=O)[nH]2)c(C)c1 ZINC000018084774 361514041 /nfs/dbraw/zinc/51/40/41/361514041.db2.gz QERUFVDJGSMGRK-UHFFFAOYSA-N 1 2 285.351 2.062 50 30 CEEALO O=C(C#Cc1ccccc1)NCc1ccn2cc[nH+]c2c1 ZINC000095417480 364366656 /nfs/dbraw/zinc/36/66/56/364366656.db2.gz KPXUWTUBPPKCTB-UHFFFAOYSA-N 1 2 275.311 2.002 50 30 CEEALO C#CC[C@H](C)OC(=O)[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000095444294 364381287 /nfs/dbraw/zinc/38/12/87/364381287.db2.gz MQFZXMJHZWJEBV-UONOGXRCSA-N 1 2 272.348 2.253 50 30 CEEALO CC(=O)N1CC[N@H+](Cc2cc(C#N)cs2)C(C)(C)C1 ZINC000097139179 364461557 /nfs/dbraw/zinc/46/15/57/364461557.db2.gz WYLMPUBDFPAYHF-UHFFFAOYSA-N 1 2 277.393 2.062 50 30 CEEALO CC(=O)N1CC[N@@H+](Cc2cc(C#N)cs2)C(C)(C)C1 ZINC000097139179 364461560 /nfs/dbraw/zinc/46/15/60/364461560.db2.gz WYLMPUBDFPAYHF-UHFFFAOYSA-N 1 2 277.393 2.062 50 30 CEEALO CCOc1ccc(C[N@@H+]2CCC[C@H](C#N)C2)cc1CO ZINC000097602176 364511705 /nfs/dbraw/zinc/51/17/05/364511705.db2.gz CSFPOTRBNZXYAW-CQSZACIVSA-N 1 2 274.364 2.313 50 30 CEEALO CCOc1ccc(C[N@H+]2CCC[C@H](C#N)C2)cc1CO ZINC000097602176 364511709 /nfs/dbraw/zinc/51/17/09/364511709.db2.gz CSFPOTRBNZXYAW-CQSZACIVSA-N 1 2 274.364 2.313 50 30 CEEALO COc1cc(N2CC[NH+]([C@@H](C)CC#N)CC2)ccc1F ZINC000282854537 375596243 /nfs/dbraw/zinc/59/62/43/375596243.db2.gz SMNORZZTRBDRBW-LBPRGKRZSA-N 1 2 277.343 2.258 50 30 CEEALO N#Cc1cc(C[N@H+]2CC[C@](O)(C(F)(F)F)C2)ccc1F ZINC000268183361 190384185 /nfs/dbraw/zinc/38/41/85/190384185.db2.gz CZTFKQMGYBWZJN-GFCCVEGCSA-N 1 2 288.244 2.196 50 30 CEEALO N#Cc1cc(C[N@@H+]2CC[C@](O)(C(F)(F)F)C2)ccc1F ZINC000268183361 190384186 /nfs/dbraw/zinc/38/41/86/190384186.db2.gz CZTFKQMGYBWZJN-GFCCVEGCSA-N 1 2 288.244 2.196 50 30 CEEALO C[NH+](C)C[C@@H](C#N)[C@@H](O)c1ccccc1Br ZINC000020283373 171133045 /nfs/dbraw/zinc/13/30/45/171133045.db2.gz JVEBGQMITZZSBU-BXKDBHETSA-N 1 2 283.169 2.184 50 30 CEEALO C=CC[N@@H+](CCO)Cc1ncc(Cl)cc1Cl ZINC000096495520 526274968 /nfs/dbraw/zinc/27/49/68/526274968.db2.gz LMPJCXZNUDNJMA-UHFFFAOYSA-N 1 2 261.152 2.369 50 30 CEEALO C=CC[N@H+](CCO)Cc1ncc(Cl)cc1Cl ZINC000096495520 526274975 /nfs/dbraw/zinc/27/49/75/526274975.db2.gz LMPJCXZNUDNJMA-UHFFFAOYSA-N 1 2 261.152 2.369 50 30 CEEALO CCCCCCCCCCOC(=O)C[C@@H]1[NH2+]CCNC1=O ZINC000097940419 528126673 /nfs/dbraw/zinc/12/66/73/528126673.db2.gz BWTLUCLWSUFUIC-AWEZNQCLSA-N 1 2 298.427 2.148 50 30 CEEALO CC[N@H+](Cc1nnnn1C1CC1)[C@H](C)c1ccc(C#N)cc1 ZINC000052828295 362476395 /nfs/dbraw/zinc/47/63/95/362476395.db2.gz ZLNXWNQAAVIQLC-GFCCVEGCSA-N 1 2 296.378 2.463 50 30 CEEALO CC[N@@H+](Cc1nnnn1C1CC1)[C@H](C)c1ccc(C#N)cc1 ZINC000052828295 362476402 /nfs/dbraw/zinc/47/64/02/362476402.db2.gz ZLNXWNQAAVIQLC-GFCCVEGCSA-N 1 2 296.378 2.463 50 30 CEEALO Cc1ncc(C[NH+]2CCN(c3cc(C#N)ccn3)CC2)s1 ZINC000071824697 363114352 /nfs/dbraw/zinc/11/43/52/363114352.db2.gz NCWBSRYNEPDEOB-UHFFFAOYSA-N 1 2 299.403 2.040 50 30 CEEALO C#CCNC(=O)C[N@@H+](Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1 ZINC000030152390 361695182 /nfs/dbraw/zinc/69/51/82/361695182.db2.gz XGMAUCJLKBVTPU-WFASDCNBSA-N 1 2 286.375 2.117 50 30 CEEALO C#CCNC(=O)C[N@H+](Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1 ZINC000030152390 361695188 /nfs/dbraw/zinc/69/51/88/361695188.db2.gz XGMAUCJLKBVTPU-WFASDCNBSA-N 1 2 286.375 2.117 50 30 CEEALO COCCN1[C@H](C)C[NH+](Cc2cc(C#N)cs2)C[C@H]1C ZINC000093479268 364189693 /nfs/dbraw/zinc/18/96/93/364189693.db2.gz YMMVFMWERHPFES-CHWSQXEVSA-N 1 2 293.436 2.161 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@H+](C[C@H]2CO2)[C@H]3CC1 ZINC000239287418 370776260 /nfs/dbraw/zinc/77/62/60/370776260.db2.gz CTEDKPDANDUHQL-LRDDRELGSA-N 1 2 296.370 2.012 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@@H+](C[C@H]2CO2)[C@H]3CC1 ZINC000239287418 370776263 /nfs/dbraw/zinc/77/62/63/370776263.db2.gz CTEDKPDANDUHQL-LRDDRELGSA-N 1 2 296.370 2.012 50 30 CEEALO C#CC[NH+]1CCN(C(=O)C[C@@H](C)CCc2ccccc2)CC1 ZINC000095389964 364355250 /nfs/dbraw/zinc/35/52/50/364355250.db2.gz PIEJMFPBNVVKFL-KRWDZBQOSA-N 1 2 298.430 2.423 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@@H](C#N)[C@@H](O)c1ccccn1 ZINC000106163401 364704417 /nfs/dbraw/zinc/70/44/17/364704417.db2.gz WTHWFIFQVKTAEV-NVXWUHKLSA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@@H](C#N)[C@@H](O)c1ccccn1 ZINC000106163401 364704423 /nfs/dbraw/zinc/70/44/23/364704423.db2.gz WTHWFIFQVKTAEV-NVXWUHKLSA-N 1 2 281.359 2.387 50 30 CEEALO CC(C)N1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@H]1C ZINC000215325163 370174389 /nfs/dbraw/zinc/17/43/89/370174389.db2.gz OOCLDDOYTIQNIX-CQSZACIVSA-N 1 2 292.448 2.006 50 30 CEEALO CC(C)N1CC[N@@H+](Cc2cc(C#CCO)cs2)C[C@H]1C ZINC000215325163 370174392 /nfs/dbraw/zinc/17/43/92/370174392.db2.gz OOCLDDOYTIQNIX-CQSZACIVSA-N 1 2 292.448 2.006 50 30 CEEALO C=CCC[C@H](C[NH+]1CCOCC1)Oc1ccc(Cl)nn1 ZINC000067713943 394580477 /nfs/dbraw/zinc/58/04/77/394580477.db2.gz YMYYPLWNNZJSAY-GFCCVEGCSA-N 1 2 297.786 2.176 50 30 CEEALO N#Cc1ccc(C[N@@H+]2CCc3ccccc3[C@H]2C(N)=O)cc1 ZINC000069632684 394584335 /nfs/dbraw/zinc/58/43/35/394584335.db2.gz QSYUBQQKMQDHNT-KRWDZBQOSA-N 1 2 291.354 2.143 50 30 CEEALO N#Cc1ccc(C[N@H+]2CCc3ccccc3[C@H]2C(N)=O)cc1 ZINC000069632684 394584337 /nfs/dbraw/zinc/58/43/37/394584337.db2.gz QSYUBQQKMQDHNT-KRWDZBQOSA-N 1 2 291.354 2.143 50 30 CEEALO CCCCC[C@@H]1C[C@H](CC#CC[NH+]2CCOCC2)C(=O)O1 ZINC000020436905 171202390 /nfs/dbraw/zinc/20/23/90/171202390.db2.gz QAANQFFTQRKOJX-JKSUJKDBSA-N 1 2 293.407 2.224 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2cccc(OCC)c2)CC1 ZINC000055069608 518863530 /nfs/dbraw/zinc/86/35/30/518863530.db2.gz KRPNOHDJXUBMNG-UHFFFAOYSA-N 1 2 274.364 2.029 50 30 CEEALO C[N@H+](CCC#N)[C@@H](CO)c1cccc(Br)c1 ZINC000095980926 185052731 /nfs/dbraw/zinc/05/27/31/185052731.db2.gz RQPJALONUXMENU-LBPRGKRZSA-N 1 2 283.169 2.328 50 30 CEEALO C[N@@H+](CCC#N)[C@@H](CO)c1cccc(Br)c1 ZINC000095980926 185052733 /nfs/dbraw/zinc/05/27/33/185052733.db2.gz RQPJALONUXMENU-LBPRGKRZSA-N 1 2 283.169 2.328 50 30 CEEALO CC(C)(C#N)C(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000042127566 362060339 /nfs/dbraw/zinc/06/03/39/362060339.db2.gz UWHRVGPRBLJJRD-UHFFFAOYSA-N 1 2 289.354 2.020 50 30 CEEALO CN(C)c1[nH+]cccc1NC(=O)c1cccc(C#N)c1 ZINC000047976409 362236108 /nfs/dbraw/zinc/23/61/08/362236108.db2.gz CMLWFDKHCPONDG-UHFFFAOYSA-N 1 2 266.304 2.272 50 30 CEEALO C[C@@H]1C[N@H+](Cc2cn3ccccc3c2C#N)[C@@H](C)CO1 ZINC000105955032 186095047 /nfs/dbraw/zinc/09/50/47/186095047.db2.gz SDDHYIRPLDZCSS-QWHCGFSZSA-N 1 2 269.348 2.420 50 30 CEEALO C[C@@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)[C@@H](C)CO1 ZINC000105955032 186095048 /nfs/dbraw/zinc/09/50/48/186095048.db2.gz SDDHYIRPLDZCSS-QWHCGFSZSA-N 1 2 269.348 2.420 50 30 CEEALO C[C@H]1C[N@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1 ZINC000106833769 186139217 /nfs/dbraw/zinc/13/92/17/186139217.db2.gz WSDUHBRMKKVSNZ-KBPBESRZSA-N 1 2 296.374 2.488 50 30 CEEALO C[C@H]1C[N@@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1 ZINC000106833769 186139218 /nfs/dbraw/zinc/13/92/18/186139218.db2.gz WSDUHBRMKKVSNZ-KBPBESRZSA-N 1 2 296.374 2.488 50 30 CEEALO N#Cc1cccnc1N1CCc2c([nH+]cn2C2CC2)C1 ZINC000069461517 362970573 /nfs/dbraw/zinc/97/05/73/362970573.db2.gz NUEOKESYSRIUMV-UHFFFAOYSA-N 1 2 265.320 2.047 50 30 CEEALO N#Cc1c(N)nc2c(c1-c1c[nH]c[nH+]1)CCc1[nH]ccc1-2 ZINC000071776299 363113156 /nfs/dbraw/zinc/11/31/56/363113156.db2.gz RRKPJJRUONXJPR-UHFFFAOYSA-N 1 2 276.303 2.019 50 30 CEEALO Cc1nc([C@@H]2CCC[N@H+](Cc3cc(C#N)c(C)[nH]3)C2)n[nH]1 ZINC000670459475 540420384 /nfs/dbraw/zinc/42/03/84/540420384.db2.gz JLFGUESAWGAAPU-GFCCVEGCSA-N 1 2 284.367 2.001 50 30 CEEALO Cc1nc([C@@H]2CCC[N@@H+](Cc3cc(C#N)c(C)[nH]3)C2)n[nH]1 ZINC000670459475 540420387 /nfs/dbraw/zinc/42/03/87/540420387.db2.gz JLFGUESAWGAAPU-GFCCVEGCSA-N 1 2 284.367 2.001 50 30 CEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000012799047 361400479 /nfs/dbraw/zinc/40/04/79/361400479.db2.gz QSWMATFZZZPCFW-QGZVFWFLSA-N 1 2 285.391 2.099 50 30 CEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000012799047 361400484 /nfs/dbraw/zinc/40/04/84/361400484.db2.gz QSWMATFZZZPCFW-QGZVFWFLSA-N 1 2 285.391 2.099 50 30 CEEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccncc2)cc1C ZINC000018093515 361514248 /nfs/dbraw/zinc/51/42/48/361514248.db2.gz HJUHZTTWGBMCDK-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO C[N@H+](Cc1cccc(C#N)c1)[C@@H](C(N)=O)c1ccccc1 ZINC000026329054 361638327 /nfs/dbraw/zinc/63/83/27/361638327.db2.gz HXIFWXLYLKQPDX-MRXNPFEDSA-N 1 2 279.343 2.217 50 30 CEEALO C[N@@H+](Cc1cccc(C#N)c1)[C@@H](C(N)=O)c1ccccc1 ZINC000026329054 361638334 /nfs/dbraw/zinc/63/83/34/361638334.db2.gz HXIFWXLYLKQPDX-MRXNPFEDSA-N 1 2 279.343 2.217 50 30 CEEALO N#Cc1ccc(NC(=O)Cn2cc[nH+]c2)cc1Cl ZINC000029594178 361686022 /nfs/dbraw/zinc/68/60/22/361686022.db2.gz KZTNUCQRYRBCJT-UHFFFAOYSA-N 1 2 260.684 2.047 50 30 CEEALO C#CC[C@H](C)OC(=O)[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000095444296 364380957 /nfs/dbraw/zinc/38/09/57/364380957.db2.gz MQFZXMJHZWJEBV-KBPBESRZSA-N 1 2 272.348 2.253 50 30 CEEALO CC[C@@H](C(=O)Nc1ccn2cc[nH+]c2c1)C(=O)OC ZINC000328591431 376854260 /nfs/dbraw/zinc/85/42/60/376854260.db2.gz RLCKSYGSLCTEPF-JTQLQIEISA-N 1 2 261.281 2.122 50 30 CEEALO COc1ccc(NN=C(C#N)C(=[NH2+])N2CCCCC2)cc1 ZINC000000066850 394447905 /nfs/dbraw/zinc/44/79/05/394447905.db2.gz IOGIBCUQJOCULX-LVMDTKJSSA-N 1 2 285.351 2.450 50 30 CEEALO Cc1csc(NC(=O)C2CC[NH+](CCC#N)CC2)n1 ZINC000049750107 400236732 /nfs/dbraw/zinc/23/67/32/400236732.db2.gz QWBHIOUVCQRWKC-UHFFFAOYSA-N 1 2 278.381 2.016 50 30 CEEALO CC#CCC[N@@H+]1CCO[C@H](c2cccc(OC)c2)C1 ZINC000156484715 188265229 /nfs/dbraw/zinc/26/52/29/188265229.db2.gz UZQNUQIFTVNANZ-INIZCTEOSA-N 1 2 259.349 2.482 50 30 CEEALO CC#CCC[N@H+]1CCO[C@H](c2cccc(OC)c2)C1 ZINC000156484715 188265230 /nfs/dbraw/zinc/26/52/30/188265230.db2.gz UZQNUQIFTVNANZ-INIZCTEOSA-N 1 2 259.349 2.482 50 30 CEEALO N#Cc1ccc(N2CCC[C@@H](n3cc[nH+]c3)C2=O)cc1 ZINC000192628867 283158842 /nfs/dbraw/zinc/15/88/42/283158842.db2.gz SMYMANSIBABMFE-CQSZACIVSA-N 1 2 266.304 2.123 50 30 CEEALO C=CCCC(=O)N1CCC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000575606517 366300820 /nfs/dbraw/zinc/30/08/20/366300820.db2.gz PFADACGSUVKNDF-CQSZACIVSA-N 1 2 260.337 2.418 50 30 CEEALO CCCN1CNC(Nc2nc(C)c3cc(C)ccc3n2)=[NH+]C1 ZINC000019324448 361528739 /nfs/dbraw/zinc/52/87/39/361528739.db2.gz YJYJFZMXWWYNKB-UHFFFAOYSA-N 1 2 298.394 2.054 50 30 CEEALO CC(=O)NC(C)(C)C(N)=[NH+]OCc1c(C)cc(C)cc1C ZINC000112335795 364793048 /nfs/dbraw/zinc/79/30/48/364793048.db2.gz SQHPBNFNUQKJER-UHFFFAOYSA-N 1 2 291.395 2.315 50 30 CEEALO Cc1cc(C)c(C#N)c(SCC[N@@H+]2CCO[C@H](C)C2)n1 ZINC000170605491 367385754 /nfs/dbraw/zinc/38/57/54/367385754.db2.gz OIZWJUKTSDTFRN-CYBMUJFWSA-N 1 2 291.420 2.383 50 30 CEEALO Cc1cc(C)c(C#N)c(SCC[N@H+]2CCO[C@H](C)C2)n1 ZINC000170605491 367385758 /nfs/dbraw/zinc/38/57/58/367385758.db2.gz OIZWJUKTSDTFRN-CYBMUJFWSA-N 1 2 291.420 2.383 50 30 CEEALO N#Cc1ccc(-c2ccc(C[NH+]3CCOCC3)cn2)cc1 ZINC000215861741 370181127 /nfs/dbraw/zinc/18/11/27/370181127.db2.gz DTMKFDCMFXAGDP-UHFFFAOYSA-N 1 2 279.343 2.452 50 30 CEEALO C=CCNC(=S)NN=C(C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000254482663 371536177 /nfs/dbraw/zinc/53/61/77/371536177.db2.gz WQKICPXULLINDG-UHFFFAOYSA-N 1 2 299.403 2.246 50 30 CEEALO C=CCC[C@@H](C[NH+]1CCOCC1)Oc1ccc(Cl)nn1 ZINC000067713942 394579982 /nfs/dbraw/zinc/57/99/82/394579982.db2.gz YMYYPLWNNZJSAY-LBPRGKRZSA-N 1 2 297.786 2.176 50 30 CEEALO Cc1cc(N2CCC[C@](CO)(C(C)C)C2)c(C#N)c[nH+]1 ZINC000520800244 395252671 /nfs/dbraw/zinc/25/26/71/395252671.db2.gz KJNWSGYCBFEGSA-INIZCTEOSA-N 1 2 273.380 2.497 50 30 CEEALO N#Cc1ccc(C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)cc1 ZINC000028024912 171545784 /nfs/dbraw/zinc/54/57/84/171545784.db2.gz SARQAYXDOCYKSE-UHFFFAOYSA-N 1 2 289.298 2.391 50 30 CEEALO CCCC[C@@H]1C(=O)N(C)CC[N@H+]1Cc1ccccc1C#N ZINC000077459299 177271386 /nfs/dbraw/zinc/27/13/86/177271386.db2.gz RZUKKPZOEFGSMH-MRXNPFEDSA-N 1 2 285.391 2.391 50 30 CEEALO CCCC[C@@H]1C(=O)N(C)CC[N@@H+]1Cc1ccccc1C#N ZINC000077459299 177271387 /nfs/dbraw/zinc/27/13/87/177271387.db2.gz RZUKKPZOEFGSMH-MRXNPFEDSA-N 1 2 285.391 2.391 50 30 CEEALO CCNc1ccc(C#N)cc1NCc1[nH+]ccn1C ZINC000095990877 185058346 /nfs/dbraw/zinc/05/83/46/185058346.db2.gz JTHLEZFIFSWRBE-UHFFFAOYSA-N 1 2 255.325 2.336 50 30 CEEALO Cc1[nH+]c2ccccn2c1Cn1ccc(C)c(C#N)c1=O ZINC000097094741 344242707 /nfs/dbraw/zinc/24/27/07/344242707.db2.gz CSOLTOUEGBUBCX-UHFFFAOYSA-N 1 2 278.315 2.033 50 30 CEEALO CC[N@H+](CC(=O)NC(C)(C)C)Cc1ccccc1C#N ZINC000056118034 362557301 /nfs/dbraw/zinc/55/73/01/362557301.db2.gz XLPUIOGKWYJRTI-UHFFFAOYSA-N 1 2 273.380 2.295 50 30 CEEALO CC[N@@H+](CC(=O)NC(C)(C)C)Cc1ccccc1C#N ZINC000056118034 362557304 /nfs/dbraw/zinc/55/73/04/362557304.db2.gz XLPUIOGKWYJRTI-UHFFFAOYSA-N 1 2 273.380 2.295 50 30 CEEALO N#Cc1cccnc1NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000058228572 362614037 /nfs/dbraw/zinc/61/40/37/362614037.db2.gz VHRSLQLFNQOCAO-UHFFFAOYSA-N 1 2 276.303 2.146 50 30 CEEALO CN(Cc1[nH+]ccn1CC(F)(F)F)c1ccc(C#N)nc1 ZINC000097227434 185567715 /nfs/dbraw/zinc/56/77/15/185567715.db2.gz SVERRMVHNGDKFL-UHFFFAOYSA-N 1 2 295.268 2.348 50 30 CEEALO C[C@H](c1ccc(F)cc1F)[NH+]1CCN(CC#N)CC1 ZINC000069841650 363007537 /nfs/dbraw/zinc/00/75/37/363007537.db2.gz QPILNEKDXGFCLE-LLVKDONJSA-N 1 2 265.307 2.167 50 30 CEEALO C=CCn1cc(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)c(C)n1 ZINC000670474316 540430585 /nfs/dbraw/zinc/43/05/85/540430585.db2.gz JMJRVAXKIOLFSC-AWEZNQCLSA-N 1 2 285.395 2.480 50 30 CEEALO C=CCn1cc(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)c(C)n1 ZINC000670474316 540430586 /nfs/dbraw/zinc/43/05/86/540430586.db2.gz JMJRVAXKIOLFSC-AWEZNQCLSA-N 1 2 285.395 2.480 50 30 CEEALO [NH2+]=C(NOC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000004300059 361310399 /nfs/dbraw/zinc/31/03/99/361310399.db2.gz HYDWELMUBARXBP-UHFFFAOYSA-N 1 2 291.288 2.134 50 30 CEEALO O=C(Nc1nc[nH]n1)[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000081938065 363746927 /nfs/dbraw/zinc/74/69/27/363746927.db2.gz SHRMVPNHDHZMDX-GFCCVEGCSA-N 1 2 289.314 2.196 50 30 CEEALO O=C(Nc1nc[nH]n1)[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000081938065 363746932 /nfs/dbraw/zinc/74/69/32/363746932.db2.gz SHRMVPNHDHZMDX-GFCCVEGCSA-N 1 2 289.314 2.196 50 30 CEEALO COc1ccccc1NC(=[NH2+])Nc1nc(C)cc(C)n1 ZINC000018154086 361515023 /nfs/dbraw/zinc/51/50/23/361515023.db2.gz TXLHKMPASGGCKP-UHFFFAOYSA-N 1 2 271.324 2.160 50 30 CEEALO CCCc1nnc(NC(=O)C[NH+]2CCCC2)s1 ZINC000028048263 361666567 /nfs/dbraw/zinc/66/65/67/361666567.db2.gz MVRZJVJHCRVWIF-UHFFFAOYSA-N 1 2 254.359 2.174 50 30 CEEALO C#CCNC(=O)C[N@@H+](Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1 ZINC000030152391 361694795 /nfs/dbraw/zinc/69/47/95/361694795.db2.gz XGMAUCJLKBVTPU-IUODEOHRSA-N 1 2 286.375 2.117 50 30 CEEALO C#CCNC(=O)C[N@H+](Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1 ZINC000030152391 361694803 /nfs/dbraw/zinc/69/48/03/361694803.db2.gz XGMAUCJLKBVTPU-IUODEOHRSA-N 1 2 286.375 2.117 50 30 CEEALO C#CCNC(=O)C[N@@H+](Cc1ccc([C@@H]2C[C@@H]2C)o1)C1CC1 ZINC000030152392 361695597 /nfs/dbraw/zinc/69/55/97/361695597.db2.gz XGMAUCJLKBVTPU-SWLSCSKDSA-N 1 2 286.375 2.117 50 30 CEEALO C#CCNC(=O)C[N@H+](Cc1ccc([C@@H]2C[C@@H]2C)o1)C1CC1 ZINC000030152392 361695603 /nfs/dbraw/zinc/69/56/03/361695603.db2.gz XGMAUCJLKBVTPU-SWLSCSKDSA-N 1 2 286.375 2.117 50 30 CEEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccncc1)O2 ZINC000020533294 394472911 /nfs/dbraw/zinc/47/29/11/394472911.db2.gz PAVNGAROEGSEHG-DHDCSXOGSA-N 1 2 296.326 2.465 50 30 CEEALO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCOCC2)O1 ZINC000019933812 281035152 /nfs/dbraw/zinc/03/51/52/281035152.db2.gz GURVJFZGQHVCSY-HNNXBMFYSA-N 1 2 251.370 2.060 50 30 CEEALO C=CC[N@@H+](CCO)Cc1ccc(C#N)cc1Br ZINC000096496401 526276097 /nfs/dbraw/zinc/27/60/97/526276097.db2.gz KXPMFMIUJUQWOQ-UHFFFAOYSA-N 1 2 295.180 2.301 50 30 CEEALO C=CC[N@H+](CCO)Cc1ccc(C#N)cc1Br ZINC000096496401 526276101 /nfs/dbraw/zinc/27/61/01/526276101.db2.gz KXPMFMIUJUQWOQ-UHFFFAOYSA-N 1 2 295.180 2.301 50 30 CEEALO C=CCc1cc(C[N@@H+]2CCOC[C@@H]2C)cc(OC)c1O ZINC000096489978 527237756 /nfs/dbraw/zinc/23/77/56/527237756.db2.gz QADGWXTZXQVRFU-LBPRGKRZSA-N 1 2 277.364 2.350 50 30 CEEALO C=CCc1cc(C[N@H+]2CCOC[C@@H]2C)cc(OC)c1O ZINC000096489978 527237761 /nfs/dbraw/zinc/23/77/61/527237761.db2.gz QADGWXTZXQVRFU-LBPRGKRZSA-N 1 2 277.364 2.350 50 30 CEEALO C#CCCC1(CCC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)N=N1 ZINC000952879827 815074125 /nfs/dbraw/zinc/07/41/25/815074125.db2.gz BILJGOVHLCBBNC-CQSZACIVSA-N 1 2 299.378 2.230 50 30 CEEALO CC(C)c1ccc(C#N)c(N(C)CCn2cc[nH+]c2)n1 ZINC000826786550 810734482 /nfs/dbraw/zinc/73/44/82/810734482.db2.gz JIMMCSUMAZURKA-UHFFFAOYSA-N 1 2 269.352 2.410 50 30 CEEALO C[C@]1(C#N)CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644662 810831574 /nfs/dbraw/zinc/83/15/74/810831574.db2.gz UPIUZXZCDBHYTL-OAHLLOKOSA-N 1 2 274.389 2.218 50 30 CEEALO C[C@]1(C#N)CCC[N@@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644662 810831582 /nfs/dbraw/zinc/83/15/82/810831582.db2.gz UPIUZXZCDBHYTL-OAHLLOKOSA-N 1 2 274.389 2.218 50 30 CEEALO Cc1[nH+]c2n(c1C)CCN(Cc1ccccc1C#N)C2 ZINC000065464637 282095853 /nfs/dbraw/zinc/09/58/53/282095853.db2.gz GWHWAJYONDZPAD-UHFFFAOYSA-N 1 2 266.348 2.387 50 30 CEEALO Cc1cc(C[N@H+](C)CCOc2ccc(C#N)cc2)no1 ZINC000042132070 362060169 /nfs/dbraw/zinc/06/01/69/362060169.db2.gz OGALVKFZNZQSQS-UHFFFAOYSA-N 1 2 271.320 2.366 50 30 CEEALO Cc1cc(C[N@@H+](C)CCOc2ccc(C#N)cc2)no1 ZINC000042132070 362060172 /nfs/dbraw/zinc/06/01/72/362060172.db2.gz OGALVKFZNZQSQS-UHFFFAOYSA-N 1 2 271.320 2.366 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(Cc3cscn3)CC2)cc1 ZINC000049971241 362388004 /nfs/dbraw/zinc/38/80/04/362388004.db2.gz WMZZWJCMKXNNEQ-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO Cc1cc(C)c(OCC#CC[NH+]2CCOCC2)c(C)c1 ZINC000058158985 362609742 /nfs/dbraw/zinc/60/97/42/362609742.db2.gz FPKLDYCVPIWDJD-UHFFFAOYSA-N 1 2 273.376 2.326 50 30 CEEALO N#CCCC[NH+]1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 ZINC000058345289 362624267 /nfs/dbraw/zinc/62/42/67/362624267.db2.gz RRAVSEDFBAUPHJ-UHFFFAOYSA-N 1 2 296.374 2.229 50 30 CEEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccccc2C)n1 ZINC000004003350 361296176 /nfs/dbraw/zinc/29/61/76/361296176.db2.gz VKQKRLSSQWFATJ-UHFFFAOYSA-N 1 2 255.325 2.460 50 30 CEEALO N#C[C@@H](C[N@@H+]1CCc2ccccc2C1)[C@@H](O)c1ccncc1 ZINC000012537013 361389700 /nfs/dbraw/zinc/38/97/00/361389700.db2.gz AAKNPQBQTLIYBB-ROUUACIJSA-N 1 2 293.370 2.313 50 30 CEEALO N#C[C@@H](C[N@H+]1CCc2ccccc2C1)[C@@H](O)c1ccncc1 ZINC000012537013 361389704 /nfs/dbraw/zinc/38/97/04/361389704.db2.gz AAKNPQBQTLIYBB-ROUUACIJSA-N 1 2 293.370 2.313 50 30 CEEALO N#Cc1cccc(CN2CC[NH+](Cc3ccco3)CC2)c1 ZINC000023467104 361599638 /nfs/dbraw/zinc/59/96/38/361599638.db2.gz AJEDIVNBKWQEDL-UHFFFAOYSA-N 1 2 281.359 2.469 50 30 CEEALO N#Cc1cccc(C[NH+]2CCN(Cc3ccco3)CC2)c1 ZINC000023467104 361599641 /nfs/dbraw/zinc/59/96/41/361599641.db2.gz AJEDIVNBKWQEDL-UHFFFAOYSA-N 1 2 281.359 2.469 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000023623654 361602148 /nfs/dbraw/zinc/60/21/48/361602148.db2.gz KDFXCEKKXKBZOC-UHFFFAOYSA-N 1 2 283.375 2.003 50 30 CEEALO N#Cc1ccc2nc(NCCn3cc[nH+]c3)ccc2c1 ZINC000097115219 364458280 /nfs/dbraw/zinc/45/82/80/364458280.db2.gz PYPUYCDIJOPDLP-UHFFFAOYSA-N 1 2 263.304 2.415 50 30 CEEALO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2F)C[C@@]2(CCOC2)O1 ZINC000280203614 375128921 /nfs/dbraw/zinc/12/89/21/375128921.db2.gz IETFNRKAKOOXBM-BLLLJJGKSA-N 1 2 290.338 2.077 50 30 CEEALO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2F)C[C@@]2(CCOC2)O1 ZINC000280203614 375128926 /nfs/dbraw/zinc/12/89/26/375128926.db2.gz IETFNRKAKOOXBM-BLLLJJGKSA-N 1 2 290.338 2.077 50 30 CEEALO O=C(N=NC=C1C=CC=CC1=O)C1=CC[N@@H+](CCO)C=C1 ZINC000409415873 375521604 /nfs/dbraw/zinc/52/16/04/375521604.db2.gz QXCNESQNQMCIDF-XVILBNBBSA-N 1 2 285.303 2.123 50 30 CEEALO O=C(N=NC=C1C=CC=CC1=O)C1=CC[N@H+](CCO)C=C1 ZINC000409415873 375521611 /nfs/dbraw/zinc/52/16/11/375521611.db2.gz QXCNESQNQMCIDF-XVILBNBBSA-N 1 2 285.303 2.123 50 30 CEEALO Cc1c[nH]c([C@H](C)NC(=O)c2ccccc2C#N)[nH+]1 ZINC000243892968 131083751 /nfs/dbraw/zinc/08/37/51/131083751.db2.gz AMUWJFZTRBHHAK-JTQLQIEISA-N 1 2 254.293 2.081 50 30 CEEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)Nc1ccccc1OC ZINC000048253541 400191666 /nfs/dbraw/zinc/19/16/66/400191666.db2.gz VFJQYWCLPIIQOZ-CQSZACIVSA-N 1 2 272.348 2.121 50 30 CEEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)Nc1ccccc1OC ZINC000048253541 400191668 /nfs/dbraw/zinc/19/16/68/400191668.db2.gz VFJQYWCLPIIQOZ-CQSZACIVSA-N 1 2 272.348 2.121 50 30 CEEALO CN(C)c1cc(CNC(=O)Nc2cccc(C#N)c2)cc[nH+]1 ZINC000040526252 174314236 /nfs/dbraw/zinc/31/42/36/174314236.db2.gz DIUPMTYGUKPMJD-UHFFFAOYSA-N 1 2 295.346 2.341 50 30 CEEALO C=C(Cl)C[N@@H+]1CCC[C@@H]1C(=O)NCc1ccco1 ZINC000071904913 176295530 /nfs/dbraw/zinc/29/55/30/176295530.db2.gz CFGZBUNBXPUUTC-GFCCVEGCSA-N 1 2 268.744 2.113 50 30 CEEALO C=C(Cl)C[N@H+]1CCC[C@@H]1C(=O)NCc1ccco1 ZINC000071904913 176295531 /nfs/dbraw/zinc/29/55/31/176295531.db2.gz CFGZBUNBXPUUTC-GFCCVEGCSA-N 1 2 268.744 2.113 50 30 CEEALO C=CCn1c2ccccc2nc1CN1CCn2c[nH+]cc2C1 ZINC000072161134 176330073 /nfs/dbraw/zinc/33/00/73/176330073.db2.gz SQGIGRSADYMBRW-UHFFFAOYSA-N 1 2 293.374 2.435 50 30 CEEALO Cc1nnc(C[N@@H+](C)[C@@H](C)c2cccc(C#N)c2)o1 ZINC000425533121 268093857 /nfs/dbraw/zinc/09/38/57/268093857.db2.gz KJSAIHIXNJWMRX-JTQLQIEISA-N 1 2 256.309 2.443 50 30 CEEALO Cc1nnc(C[N@H+](C)[C@@H](C)c2cccc(C#N)c2)o1 ZINC000425533121 268093862 /nfs/dbraw/zinc/09/38/62/268093862.db2.gz KJSAIHIXNJWMRX-JTQLQIEISA-N 1 2 256.309 2.443 50 30 CEEALO OC(=Cc1c(F)cccc1Cl)NC1=[NH+]CCS1 ZINC000003422239 279797917 /nfs/dbraw/zinc/79/79/17/279797917.db2.gz KMMBFOWGSLJXFZ-UHFFFAOYSA-N 1 2 272.732 2.241 50 30 CEEALO N#Cc1ccc(NCCc2[nH]c3ccccc3[nH+]2)nc1 ZINC000048443876 362272496 /nfs/dbraw/zinc/27/24/96/362272496.db2.gz HXGZKEUUZHWXOO-UHFFFAOYSA-N 1 2 263.304 2.484 50 30 CEEALO CN(C(=O)C[N@@H+]1CCC[C@](C)(C#N)C1)C1CCCCC1 ZINC000612163859 347851785 /nfs/dbraw/zinc/85/17/85/347851785.db2.gz VLBBHJILGIUESJ-MRXNPFEDSA-N 1 2 277.412 2.403 50 30 CEEALO CN(C(=O)C[N@H+]1CCC[C@](C)(C#N)C1)C1CCCCC1 ZINC000612163859 347851786 /nfs/dbraw/zinc/85/17/86/347851786.db2.gz VLBBHJILGIUESJ-MRXNPFEDSA-N 1 2 277.412 2.403 50 30 CEEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1 ZINC000000530668 361183902 /nfs/dbraw/zinc/18/39/02/361183902.db2.gz CYCOMQXXBZQCAG-VGOFMYFVSA-N 1 2 287.304 2.470 50 30 CEEALO N#Cc1cnn2c1nccc2-c1ccc(-n2cc[nH+]c2)cc1 ZINC000001393371 361202949 /nfs/dbraw/zinc/20/29/49/361202949.db2.gz JVTIZMZQRSBADI-UHFFFAOYSA-N 1 2 286.298 2.454 50 30 CEEALO N#C[C@@H](C[N@@H+]1CCc2ccccc2C1)[C@H](O)c1ccncc1 ZINC000012537012 361389601 /nfs/dbraw/zinc/38/96/01/361389601.db2.gz AAKNPQBQTLIYBB-ZWKOTPCHSA-N 1 2 293.370 2.313 50 30 CEEALO N#C[C@@H](C[N@H+]1CCc2ccccc2C1)[C@H](O)c1ccncc1 ZINC000012537012 361389608 /nfs/dbraw/zinc/38/96/08/361389608.db2.gz AAKNPQBQTLIYBB-ZWKOTPCHSA-N 1 2 293.370 2.313 50 30 CEEALO C[NH+](C)C[C@H](C#N)[C@H](O)c1ccccc1Br ZINC000020283384 171132723 /nfs/dbraw/zinc/13/27/23/171132723.db2.gz JVEBGQMITZZSBU-CABZTGNLSA-N 1 2 283.169 2.184 50 30 CEEALO C=C(C)CN1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000039992543 174181939 /nfs/dbraw/zinc/18/19/39/174181939.db2.gz UTWZFPNAVQONRS-UHFFFAOYSA-N 1 2 260.381 2.389 50 30 CEEALO C=CCN(CC#Cc1ccccc1)Cc1[nH]cc[nH+]1 ZINC000055197936 518743891 /nfs/dbraw/zinc/74/38/91/518743891.db2.gz NBARYWAOPJTSGN-UHFFFAOYSA-N 1 2 251.333 2.449 50 30 CEEALO CC[C@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004200276 529162261 /nfs/dbraw/zinc/16/22/61/529162261.db2.gz FQDYPTDWNSDRLX-AWEZNQCLSA-N 1 2 299.330 2.103 50 30 CEEALO Cc1[nH]c(C[N@@H+]2CCOc3ccc(CO)cc3C2)cc1C#N ZINC000584895689 345001473 /nfs/dbraw/zinc/00/14/73/345001473.db2.gz XAQDFUMTNLHRHP-UHFFFAOYSA-N 1 2 297.358 2.082 50 30 CEEALO Cc1[nH]c(C[N@H+]2CCOc3ccc(CO)cc3C2)cc1C#N ZINC000584895689 345001474 /nfs/dbraw/zinc/00/14/74/345001474.db2.gz XAQDFUMTNLHRHP-UHFFFAOYSA-N 1 2 297.358 2.082 50 30 CEEALO N#Cc1ccc(N2CC[C@@H](Oc3cc[nH+]cc3)C2)cn1 ZINC000133810510 366257960 /nfs/dbraw/zinc/25/79/60/366257960.db2.gz HQUOHKDAAAFKIN-OAHLLOKOSA-N 1 2 266.304 2.006 50 30 CEEALO Cc1nc([C@H]2CCC[N@@H+]2CCOc2ccccc2C#N)no1 ZINC000075573127 363475522 /nfs/dbraw/zinc/47/55/22/363475522.db2.gz GFHHKRICKHEISR-CQSZACIVSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1nc([C@H]2CCC[N@H+]2CCOc2ccccc2C#N)no1 ZINC000075573127 363475529 /nfs/dbraw/zinc/47/55/29/363475529.db2.gz GFHHKRICKHEISR-CQSZACIVSA-N 1 2 298.346 2.466 50 30 CEEALO C=CCNc1[nH+]cnc2c1cnn2-c1ccc(OC)cc1 ZINC000001809746 361221720 /nfs/dbraw/zinc/22/17/20/361221720.db2.gz NGJWODCXMUHRGF-UHFFFAOYSA-N 1 2 281.319 2.422 50 30 CEEALO N#Cc1cccc(C(=O)NCCc2cn3c([nH+]2)CCCC3)c1 ZINC000012544733 361389647 /nfs/dbraw/zinc/38/96/47/361389647.db2.gz ZQGSBRYGVZAAJW-UHFFFAOYSA-N 1 2 294.358 2.064 50 30 CEEALO C=CCNC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000023623589 361601999 /nfs/dbraw/zinc/60/19/99/361601999.db2.gz UHOQICPIENLNKB-UHFFFAOYSA-N 1 2 293.798 2.353 50 30 CEEALO N#Cc1cc(NC(=O)[C@H]2CCn3cc[nH+]c3C2)ccc1F ZINC000095431884 364373381 /nfs/dbraw/zinc/37/33/81/364373381.db2.gz PRHKZXLDACQLBO-JTQLQIEISA-N 1 2 284.294 2.095 50 30 CEEALO CC(C)[C@@H](NC(=O)Nc1ccc(C#N)nc1)c1[nH+]ccn1C ZINC000299793649 379139747 /nfs/dbraw/zinc/13/97/47/379139747.db2.gz HRQABIRUVQNEOT-CYBMUJFWSA-N 1 2 298.350 2.206 50 30 CEEALO N#Cc1ccc(C[N@@H+]2CCc3ccccc3[C@@H]2C(N)=O)cc1 ZINC000069632686 394584810 /nfs/dbraw/zinc/58/48/10/394584810.db2.gz QSYUBQQKMQDHNT-QGZVFWFLSA-N 1 2 291.354 2.143 50 30 CEEALO N#Cc1ccc(C[N@H+]2CCc3ccccc3[C@@H]2C(N)=O)cc1 ZINC000069632686 394584818 /nfs/dbraw/zinc/58/48/18/394584818.db2.gz QSYUBQQKMQDHNT-QGZVFWFLSA-N 1 2 291.354 2.143 50 30 CEEALO CN(C)/C=[NH+]/c1c(C#N)nnn1-c1ccc(Cl)cc1 ZINC000005912290 170154577 /nfs/dbraw/zinc/15/45/77/170154577.db2.gz XOAYTJVCKHUSNV-OVCLIPMQSA-N 1 2 274.715 2.014 50 30 CEEALO C=CCOc1ccccc1C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000585122653 813687040 /nfs/dbraw/zinc/68/70/40/813687040.db2.gz MVWLBBUYABWDJG-CYBMUJFWSA-N 1 2 283.331 2.323 50 30 CEEALO C[C@H]1c2ccsc2CC[N@H+]1CC(=O)N(C)C(C)(C)C#N ZINC000029194533 343398807 /nfs/dbraw/zinc/39/88/07/343398807.db2.gz BRJDKOLTPSIUKX-NSHDSACASA-N 1 2 291.420 2.428 50 30 CEEALO C[C@H]1c2ccsc2CC[N@@H+]1CC(=O)N(C)C(C)(C)C#N ZINC000029194533 343398808 /nfs/dbraw/zinc/39/88/08/343398808.db2.gz BRJDKOLTPSIUKX-NSHDSACASA-N 1 2 291.420 2.428 50 30 CEEALO C[C@@H]1C[N@H+](Cc2cn3ccccc3c2C#N)[C@H](C)CO1 ZINC000058172247 362611392 /nfs/dbraw/zinc/61/13/92/362611392.db2.gz SDDHYIRPLDZCSS-CHWSQXEVSA-N 1 2 269.348 2.420 50 30 CEEALO C[C@@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)[C@H](C)CO1 ZINC000058172247 362611395 /nfs/dbraw/zinc/61/13/95/362611395.db2.gz SDDHYIRPLDZCSS-CHWSQXEVSA-N 1 2 269.348 2.420 50 30 CEEALO CCn1cc[nH+]c1CN1CCN(c2ccccc2C#N)CC1 ZINC000069510908 362973936 /nfs/dbraw/zinc/97/39/36/362973936.db2.gz VQHXJUWDUUVUBV-UHFFFAOYSA-N 1 2 295.390 2.097 50 30 CEEALO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000079031460 363566613 /nfs/dbraw/zinc/56/66/13/363566613.db2.gz BUZDEDNRBJZCRP-QWHCGFSZSA-N 1 2 292.383 2.029 50 30 CEEALO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000079031460 363566616 /nfs/dbraw/zinc/56/66/16/363566616.db2.gz BUZDEDNRBJZCRP-QWHCGFSZSA-N 1 2 292.383 2.029 50 30 CEEALO N#Cc1cccc(NC(=O)Cc2cn3ccccc3[nH+]2)c1 ZINC000012740324 361397156 /nfs/dbraw/zinc/39/71/56/361397156.db2.gz ORAMVPABMXXOBV-UHFFFAOYSA-N 1 2 276.299 2.387 50 30 CEEALO C=CC[N@@H+](C)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000019214382 361521388 /nfs/dbraw/zinc/52/13/88/361521388.db2.gz GNCGSSMMIQKTBW-ZDUSSCGKSA-N 1 2 292.766 2.398 50 30 CEEALO C=CC[N@H+](C)[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000019214382 361521393 /nfs/dbraw/zinc/52/13/93/361521393.db2.gz GNCGSSMMIQKTBW-ZDUSSCGKSA-N 1 2 292.766 2.398 50 30 CEEALO COc1ccc(NN=C(C#N)C(=[NH2+])N2CCCCC2)cc1 ZINC000252611906 371459191 /nfs/dbraw/zinc/45/91/91/371459191.db2.gz IOGIBCUQJOCULX-UHFFFAOYSA-N 1 2 285.351 2.450 50 30 CEEALO C[NH+]1CCN(N=Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000254396672 371535070 /nfs/dbraw/zinc/53/50/70/371535070.db2.gz ZJLDYLJUCWQNGD-UHFFFAOYSA-N 1 2 288.178 2.280 50 30 CEEALO CCCCNC(=S)N[NH+]=C(C)c1cccc(N)c1 ZINC000254385998 371535685 /nfs/dbraw/zinc/53/56/85/371535685.db2.gz PTMHWUPDSNTKAG-UHFFFAOYSA-N 1 2 264.398 2.257 50 30 CEEALO C=C(Br)C[N@@H+]1C[C@]2(CCOC2)OC(C)(C)C1 ZINC000369557160 373454889 /nfs/dbraw/zinc/45/48/89/373454889.db2.gz SMAZFHJTCLREIS-LBPRGKRZSA-N 1 2 290.201 2.165 50 30 CEEALO C=C(Br)C[N@H+]1C[C@]2(CCOC2)OC(C)(C)C1 ZINC000369557160 373454895 /nfs/dbraw/zinc/45/48/95/373454895.db2.gz SMAZFHJTCLREIS-LBPRGKRZSA-N 1 2 290.201 2.165 50 30 CEEALO C=CC(=O)NCc1ccc[nH+]c1N1CCC[C@H](C(N)=O)C1 ZINC000328597074 376856738 /nfs/dbraw/zinc/85/67/38/376856738.db2.gz DDRPXBVGXXPLOR-LBPRGKRZSA-N 1 2 288.351 2.476 50 30 CEEALO Cc1cc(N2CCN([C@@H](C)CC#N)CC2)nc(C(C)C)[nH+]1 ZINC000047265424 400174810 /nfs/dbraw/zinc/17/48/10/400174810.db2.gz MPHXGTCFITVCBS-AWEZNQCLSA-N 1 2 287.411 2.333 50 30 CEEALO N#Cc1ccc(Cn2c3ccccc3[nH+]c2NCCO)cc1 ZINC000005184915 170075082 /nfs/dbraw/zinc/07/50/82/170075082.db2.gz SOYJXAYJZGJLDY-UHFFFAOYSA-N 1 2 292.342 2.360 50 30 CEEALO Clc1ccc(OCC#CC[NH+]2CCOCC2)cc1 ZINC000020406446 171182654 /nfs/dbraw/zinc/18/26/54/171182654.db2.gz QBCBCHLNFOHXSS-UHFFFAOYSA-N 1 2 265.740 2.054 50 30 CEEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+](C)Cc1ccco1 ZINC000044867552 175267922 /nfs/dbraw/zinc/26/79/22/175267922.db2.gz DUKDLVHXNGXKQT-ZDUSSCGKSA-N 1 2 289.379 2.443 50 30 CEEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@@H+](C)Cc1ccco1 ZINC000044867552 175267924 /nfs/dbraw/zinc/26/79/24/175267924.db2.gz DUKDLVHXNGXKQT-ZDUSSCGKSA-N 1 2 289.379 2.443 50 30 CEEALO CCCCCCCC(=O)N1Cc2c([nH+]c(N)nc2N)[C@@H]1C ZINC000110292676 344268299 /nfs/dbraw/zinc/26/82/99/344268299.db2.gz CJIPWXIOIBITPK-JTQLQIEISA-N 1 2 291.399 2.405 50 30 CEEALO N#Cc1cc(F)cc(C(=O)Nc2c[nH+]c3n2CCCC3)c1 ZINC000067805413 362925879 /nfs/dbraw/zinc/92/58/79/362925879.db2.gz NICQVZRANLLQAQ-UHFFFAOYSA-N 1 2 284.294 2.482 50 30 CEEALO [NH2+]=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1 ZINC000004491605 283261784 /nfs/dbraw/zinc/26/17/84/283261784.db2.gz GLNOCOWHEVGQCM-UHFFFAOYSA-N 1 2 299.374 2.462 50 30 CEEALO O=[N+]([O-])c1ccc(-n2cccc2/C=[NH+]/CCCO)cc1 ZINC000003155688 361264896 /nfs/dbraw/zinc/26/48/96/361264896.db2.gz HCAQOBAKUUKVSH-RVDMUPIBSA-N 1 2 273.292 2.187 50 30 CEEALO N#C[C@H](C[N@@H+]1CCc2ccccc2C1)[C@H](O)c1ccncc1 ZINC000012537010 361389024 /nfs/dbraw/zinc/38/90/24/361389024.db2.gz AAKNPQBQTLIYBB-QZTJIDSGSA-N 1 2 293.370 2.313 50 30 CEEALO N#C[C@H](C[N@H+]1CCc2ccccc2C1)[C@H](O)c1ccncc1 ZINC000012537010 361389028 /nfs/dbraw/zinc/38/90/28/361389028.db2.gz AAKNPQBQTLIYBB-QZTJIDSGSA-N 1 2 293.370 2.313 50 30 CEEALO C#CCNC(=O)C[N@@H+](Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 ZINC000030152389 361695828 /nfs/dbraw/zinc/69/58/28/361695828.db2.gz XGMAUCJLKBVTPU-DOMZBBRYSA-N 1 2 286.375 2.117 50 30 CEEALO C#CCNC(=O)C[N@H+](Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 ZINC000030152389 361695834 /nfs/dbraw/zinc/69/58/34/361695834.db2.gz XGMAUCJLKBVTPU-DOMZBBRYSA-N 1 2 286.375 2.117 50 30 CEEALO CC#CC[NH2+][C@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 ZINC000089914016 364016008 /nfs/dbraw/zinc/01/60/08/364016008.db2.gz QTQPGFDCRODBAO-ZDUSSCGKSA-N 1 2 284.281 2.019 50 30 CEEALO C=CC[C@@H](CC)NC(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000252500385 131135394 /nfs/dbraw/zinc/13/53/94/131135394.db2.gz SUHUHNMCOVVYFH-CQSZACIVSA-N 1 2 299.378 2.421 50 30 CEEALO C[C@@H]1CC[C@@H](Nc2n[nH]c([NH+]=CN(C)C)n2)C[C@@H]1C ZINC000216698926 296660807 /nfs/dbraw/zinc/66/08/07/296660807.db2.gz ZWHQCCGYZKFVLV-BHMMGSGCSA-N 1 2 264.377 2.263 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(Cl)s2)CC1 ZINC000020160979 171040828 /nfs/dbraw/zinc/04/08/28/171040828.db2.gz FCFSGAQSIKJBNK-UHFFFAOYSA-N 1 2 270.785 2.345 50 30 CEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)Cc1ccccc1F ZINC000007017601 519807548 /nfs/dbraw/zinc/80/75/48/519807548.db2.gz FIXHIGLHEUYNLD-MRXNPFEDSA-N 1 2 291.370 2.312 50 30 CEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)Cc1ccccc1F ZINC000007017601 519807549 /nfs/dbraw/zinc/80/75/49/519807549.db2.gz FIXHIGLHEUYNLD-MRXNPFEDSA-N 1 2 291.370 2.312 50 30 CEEALO Cc1cc(C)nc([C@@H](C#N)C(=O)c2ccn3c[nH+]cc3c2)n1 ZINC000095987665 185056870 /nfs/dbraw/zinc/05/68/70/185056870.db2.gz OVLRGDHRFYQIHZ-AWEZNQCLSA-N 1 2 291.314 2.231 50 30 CEEALO N#CC[C@@]1(O)CC[N@H+](Cc2cccc(OC3CC3)c2F)C1 ZINC000597157975 346138425 /nfs/dbraw/zinc/13/84/25/346138425.db2.gz UZMKYRIOEVQVPF-MRXNPFEDSA-N 1 2 290.338 2.217 50 30 CEEALO N#CC[C@@]1(O)CC[N@@H+](Cc2cccc(OC3CC3)c2F)C1 ZINC000597157975 346138426 /nfs/dbraw/zinc/13/84/26/346138426.db2.gz UZMKYRIOEVQVPF-MRXNPFEDSA-N 1 2 290.338 2.217 50 30 CEEALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCC#N)c1ccccn1 ZINC000065519878 362830616 /nfs/dbraw/zinc/83/06/16/362830616.db2.gz JALROJQPFLEYMJ-LLVKDONJSA-N 1 2 293.334 2.308 50 30 CEEALO Cc1cc(C)nc(NC(=[NH2+])N(C)c2ccccc2)n1 ZINC000066324830 362861106 /nfs/dbraw/zinc/86/11/06/362861106.db2.gz NQQWZJFQTDYYHY-UHFFFAOYSA-N 1 2 255.325 2.176 50 30 CEEALO C[C@@H]1COCC[N@@H+]1Cn1ccc(-c2ccc(C#N)cc2)n1 ZINC000071840976 363115766 /nfs/dbraw/zinc/11/57/66/363115766.db2.gz ZGEKKEHESLCMOK-CYBMUJFWSA-N 1 2 282.347 2.100 50 30 CEEALO C[C@@H]1COCC[N@H+]1Cn1ccc(-c2ccc(C#N)cc2)n1 ZINC000071840976 363115769 /nfs/dbraw/zinc/11/57/69/363115769.db2.gz ZGEKKEHESLCMOK-CYBMUJFWSA-N 1 2 282.347 2.100 50 30 CEEALO N#C[C@@H](c1ccccc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000080906428 363688936 /nfs/dbraw/zinc/68/89/36/363688936.db2.gz XWRAZJSTRFBAFK-SFHVURJKSA-N 1 2 292.386 2.464 50 30 CEEALO C[N@H+](CCC#N)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000026154461 361636450 /nfs/dbraw/zinc/63/64/50/361636450.db2.gz VWSNRHRHBJXKQO-UHFFFAOYSA-N 1 2 299.296 2.324 50 30 CEEALO C[N@@H+](CCC#N)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000026154461 361636459 /nfs/dbraw/zinc/63/64/59/361636459.db2.gz VWSNRHRHBJXKQO-UHFFFAOYSA-N 1 2 299.296 2.324 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O ZINC000240444269 370780535 /nfs/dbraw/zinc/78/05/35/370780535.db2.gz FXCFDHWIRCIOMN-CJNGLKHVSA-N 1 2 293.411 2.343 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O ZINC000240444269 370780540 /nfs/dbraw/zinc/78/05/40/370780540.db2.gz FXCFDHWIRCIOMN-CJNGLKHVSA-N 1 2 293.411 2.343 50 30 CEEALO CCN(CC)c1cc(-c2ccc(C#N)cc2)[nH+]c(N)n1 ZINC000426388377 377402349 /nfs/dbraw/zinc/40/23/49/377402349.db2.gz HVNQOUIJLUIGJL-UHFFFAOYSA-N 1 2 267.336 2.274 50 30 CEEALO C[C@@H](c1nccs1)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000275049401 135102416 /nfs/dbraw/zinc/10/24/16/135102416.db2.gz YARZRISLXLTRSD-LBPRGKRZSA-N 1 2 299.403 2.293 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccccn1 ZINC000058046868 394563970 /nfs/dbraw/zinc/56/39/70/394563970.db2.gz WTHWFIFQVKTAEV-WBVHZDCISA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccccn1 ZINC000058046868 394563972 /nfs/dbraw/zinc/56/39/72/394563972.db2.gz WTHWFIFQVKTAEV-WBVHZDCISA-N 1 2 281.359 2.387 50 30 CEEALO CC(C)(C#N)C(=O)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000096179373 394677027 /nfs/dbraw/zinc/67/70/27/394677027.db2.gz LLXREGBHVABLKX-TWGQIWQCSA-N 1 2 297.402 2.394 50 30 CEEALO CN(C)c1ccc(C=[NH+]Nc2ncnc(Cl)c2N)cc1 ZINC000005376809 170091183 /nfs/dbraw/zinc/09/11/83/170091183.db2.gz MHMJRKOZOFOSAN-CNHKJKLMSA-N 1 2 290.758 2.224 50 30 CEEALO Cc1cc2oc(=O)cc(C[N@H+](C)CCC#N)c2cc1O ZINC000020412488 171183432 /nfs/dbraw/zinc/18/34/32/171183432.db2.gz FGQMQKCFBUGKOP-UHFFFAOYSA-N 1 2 272.304 2.153 50 30 CEEALO Cc1cc2oc(=O)cc(C[N@@H+](C)CCC#N)c2cc1O ZINC000020412488 171183433 /nfs/dbraw/zinc/18/34/33/171183433.db2.gz FGQMQKCFBUGKOP-UHFFFAOYSA-N 1 2 272.304 2.153 50 30 CEEALO Cc1[nH+]c2n(c1C)CCN(Cc1ccc(C#N)cc1)C2 ZINC000065464827 279132852 /nfs/dbraw/zinc/13/28/52/279132852.db2.gz DQLNPRWUXDZNDS-UHFFFAOYSA-N 1 2 266.348 2.387 50 30 CEEALO C=C(C)COc1ccc(C(=O)NCc2[nH]cc[nH+]2)cc1 ZINC000055344437 518613338 /nfs/dbraw/zinc/61/33/38/518613338.db2.gz TUZYQARFPBUJBL-UHFFFAOYSA-N 1 2 271.320 2.295 50 30 CEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccc(C)cc2)CC1 ZINC000013323339 526455831 /nfs/dbraw/zinc/45/58/31/526455831.db2.gz MNSAQWPRCIDJAI-OAHLLOKOSA-N 1 2 288.391 2.093 50 30 CEEALO Clc1ccc(/C=N/CC[NH+]2CCOCC2)cc1 ZINC000095851230 185029651 /nfs/dbraw/zinc/02/96/51/185029651.db2.gz QXXMAICCQDCKQT-RVDMUPIBSA-N 1 2 252.745 2.091 50 30 CEEALO N#Cc1ccccc1C[NH+]1CCN(c2nccs2)CC1 ZINC000019509155 283214349 /nfs/dbraw/zinc/21/43/49/283214349.db2.gz AKZMILTVQKFXSI-UHFFFAOYSA-N 1 2 284.388 2.337 50 30 CEEALO C[NH+](C)c1ccc(-n2cccc2/C=N/n2cnnc2)cc1 ZINC000000203108 361145412 /nfs/dbraw/zinc/14/54/12/361145412.db2.gz HSBYKHDWGSSUHB-VCHYOVAHSA-N 1 2 280.335 2.017 50 30 CEEALO C=CC[NH+]1CCN(C(=O)Cc2c(F)cccc2Cl)CC1 ZINC000012343751 361378703 /nfs/dbraw/zinc/37/87/03/361378703.db2.gz YDKLJWUDYCPROP-UHFFFAOYSA-N 1 2 296.773 2.352 50 30 CEEALO N#CCC[N@@H+](Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 ZINC000025181071 361621482 /nfs/dbraw/zinc/62/14/82/361621482.db2.gz NJNVQYRONPOTPQ-UHFFFAOYSA-N 1 2 283.375 2.457 50 30 CEEALO N#CCC[N@H+](Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 ZINC000025181071 361621485 /nfs/dbraw/zinc/62/14/85/361621485.db2.gz NJNVQYRONPOTPQ-UHFFFAOYSA-N 1 2 283.375 2.457 50 30 CEEALO N#Cc1ccc(NCc2cccnc2-n2cc[nH+]c2)nc1 ZINC000029585204 361686666 /nfs/dbraw/zinc/68/66/66/361686666.db2.gz UQENBVXHLYLSRI-UHFFFAOYSA-N 1 2 276.303 2.146 50 30 CEEALO CC(C)N1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@@H]1C ZINC000215325208 370174734 /nfs/dbraw/zinc/17/47/34/370174734.db2.gz OOCLDDOYTIQNIX-AWEZNQCLSA-N 1 2 292.448 2.006 50 30 CEEALO CC(C)N1CC[N@@H+](Cc2cc(C#CCO)cs2)C[C@@H]1C ZINC000215325208 370174737 /nfs/dbraw/zinc/17/47/37/370174737.db2.gz OOCLDDOYTIQNIX-AWEZNQCLSA-N 1 2 292.448 2.006 50 30 CEEALO N#Cc1ccccc1C(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000219271748 370222983 /nfs/dbraw/zinc/22/29/83/370222983.db2.gz ZSMGEOZZIMPZON-AWEZNQCLSA-N 1 2 294.358 2.307 50 30 CEEALO C(=NNC1=[NH+]CCCCC1)c1ccc2c(c1)OCCO2 ZINC000254508393 371537130 /nfs/dbraw/zinc/53/71/30/371537130.db2.gz LRJPJCXXLWSBOS-UHFFFAOYSA-N 1 2 273.336 2.354 50 30 CEEALO N#Cc1ccccc1C[NH+]1CCN(c2ccccn2)CC1 ZINC000019471742 134701398 /nfs/dbraw/zinc/70/13/98/134701398.db2.gz JVVPYGPAKVIKOM-UHFFFAOYSA-N 1 2 278.359 2.275 50 30 CEEALO CC(C)(C#N)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000054865630 518505672 /nfs/dbraw/zinc/50/56/72/518505672.db2.gz LLXREGBHVABLKX-RMKNXTFCSA-N 1 2 297.402 2.394 50 30 CEEALO C=CCCO[C@H](C)C(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000068569301 518707639 /nfs/dbraw/zinc/70/76/39/518707639.db2.gz UZNZAKLPMYYOHW-CYBMUJFWSA-N 1 2 287.363 2.240 50 30 CEEALO N#CC1(C(=O)N2CC[NH+](Cc3ccco3)CC2)CCCC1 ZINC000041841671 362051388 /nfs/dbraw/zinc/05/13/88/362051388.db2.gz LCXCDMBNTLJZBO-UHFFFAOYSA-N 1 2 287.363 2.008 50 30 CEEALO Cc1nc([C@@H]2CCC[N@@H+]2CCOc2ccccc2C#N)no1 ZINC000075573126 363476069 /nfs/dbraw/zinc/47/60/69/363476069.db2.gz GFHHKRICKHEISR-AWEZNQCLSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1nc([C@@H]2CCC[N@H+]2CCOc2ccccc2C#N)no1 ZINC000075573126 363476071 /nfs/dbraw/zinc/47/60/71/363476071.db2.gz GFHHKRICKHEISR-AWEZNQCLSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1ccc(C)c(OCC#CC[NH+]2CCOCC2)c1C ZINC000016621995 361494206 /nfs/dbraw/zinc/49/42/06/361494206.db2.gz GBENDMXTAYRBDL-UHFFFAOYSA-N 1 2 273.376 2.326 50 30 CEEALO CC(C)c1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000017364046 361510174 /nfs/dbraw/zinc/51/01/74/361510174.db2.gz ZLEARBLDVWPXKL-UHFFFAOYSA-N 1 2 259.313 2.368 50 30 aggregator CEEALO C[N@@H+](Cc1ccccc1)C[C@H](C#N)[C@@H](O)c1ccncc1 ZINC000106163395 364704385 /nfs/dbraw/zinc/70/43/85/364704385.db2.gz IBJIRSZCRQDBDS-IRXDYDNUSA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@H](C#N)[C@@H](O)c1ccncc1 ZINC000106163395 364704392 /nfs/dbraw/zinc/70/43/92/364704392.db2.gz IBJIRSZCRQDBDS-IRXDYDNUSA-N 1 2 281.359 2.387 50 30 CEEALO N#CCC(=O)N1CCC(Cc2[nH]c3ccccc3[nH+]2)CC1 ZINC000408523916 375511784 /nfs/dbraw/zinc/51/17/84/375511784.db2.gz WDPMVYFFZVWFAG-UHFFFAOYSA-N 1 2 282.347 2.258 50 30 CEEALO C=CCOc1ccc(C[NH+]2CC(NC(C)=O)C2)cc1 ZINC000328595123 376854859 /nfs/dbraw/zinc/85/48/59/376854859.db2.gz LKUDJAWOJSUBFW-UHFFFAOYSA-N 1 2 260.337 2.412 50 30 CEEALO N#Cc1cc(S(=O)(=O)Nc2cc[nH+]cc2)ccc1Cl ZINC000071857645 176278873 /nfs/dbraw/zinc/27/88/73/176278873.db2.gz QOTGRZLLBIIPND-UHFFFAOYSA-N 1 2 293.735 2.407 50 30 CEEALO Cc1nnc(C[N@@H+](C)[C@H](C)c2cccc(C#N)c2)o1 ZINC000425533122 268093634 /nfs/dbraw/zinc/09/36/34/268093634.db2.gz KJSAIHIXNJWMRX-SNVBAGLBSA-N 1 2 256.309 2.443 50 30 CEEALO Cc1nnc(C[N@H+](C)[C@H](C)c2cccc(C#N)c2)o1 ZINC000425533122 268093636 /nfs/dbraw/zinc/09/36/36/268093636.db2.gz KJSAIHIXNJWMRX-SNVBAGLBSA-N 1 2 256.309 2.443 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccccc2OCC)CC1 ZINC000055562781 518866169 /nfs/dbraw/zinc/86/61/69/518866169.db2.gz NJNOJAVJWKQLBQ-UHFFFAOYSA-N 1 2 274.364 2.029 50 30 CEEALO C[N@H+](C[C@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 ZINC000048333830 362255098 /nfs/dbraw/zinc/25/50/98/362255098.db2.gz SIDVVADAXWXGBL-UONOGXRCSA-N 1 2 285.347 2.202 50 30 CEEALO C[N@@H+](C[C@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 ZINC000048333830 362255103 /nfs/dbraw/zinc/25/51/03/362255103.db2.gz SIDVVADAXWXGBL-UONOGXRCSA-N 1 2 285.347 2.202 50 30 CEEALO Cn1c(CCc2[nH]c3ccccc3[nH+]2)nnc1SCC#N ZINC000004131152 361301201 /nfs/dbraw/zinc/30/12/01/361301201.db2.gz FEHWORQCIIAXDF-UHFFFAOYSA-N 1 2 298.375 2.092 50 30 CEEALO Cc1cc(C)cc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016624308 361494026 /nfs/dbraw/zinc/49/40/26/361494026.db2.gz GXMRAUVEZUBKIQ-UHFFFAOYSA-N 1 2 259.349 2.018 50 30 CEEALO CC1(C)CC(=O)C(=CNCCc2c[nH]c[nH+]2)C(=O)C1 ZINC000018265797 361518182 /nfs/dbraw/zinc/51/81/82/361518182.db2.gz GHDXWUAZHGKZTP-OVCLIPMQSA-N 1 2 261.325 2.224 50 30 CEEALO CC1(C)CC(=O)C(=CNCCc2c[nH+]c[nH]2)C(=O)C1 ZINC000018265797 361518187 /nfs/dbraw/zinc/51/81/87/361518187.db2.gz GHDXWUAZHGKZTP-OVCLIPMQSA-N 1 2 261.325 2.224 50 30 CEEALO N#Cc1cccc(C[NH+]2CCN(c3nccs3)CC2)c1 ZINC000019505927 361540398 /nfs/dbraw/zinc/54/03/98/361540398.db2.gz DLMXRVWPGDXZLS-UHFFFAOYSA-N 1 2 284.388 2.337 50 30 CEEALO CCCC#CC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000019848659 361562597 /nfs/dbraw/zinc/56/25/97/361562597.db2.gz LZBRYHIRCUWFOT-UHFFFAOYSA-N 1 2 270.376 2.248 50 30 CEEALO N#Cc1csc(C[NH+]2CCN(Cc3cccnc3)CC2)c1 ZINC000097113601 364456744 /nfs/dbraw/zinc/45/67/44/364456744.db2.gz YGERUVXCDANXCR-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO C=C(C)CN(CC)C(=O)NC[C@@H](C)n1cc[nH+]c1 ZINC000584885085 367176265 /nfs/dbraw/zinc/17/62/65/367176265.db2.gz CJRFJOUCPLRUBG-GFCCVEGCSA-N 1 2 250.346 2.052 50 30 CEEALO CN1c2ccccc2N(C)C1=C1C(=[NH2+])N2CCCC[C@H]2C1=O ZINC000334157818 380245600 /nfs/dbraw/zinc/24/56/00/380245600.db2.gz TUTMNMWTDQQFIX-ZDUSSCGKSA-N 1 2 296.374 2.199 50 30 CEEALO C=CCn1cc(CN(Cc2[nH+]ccn2C)C2CC2)c(C)n1 ZINC000055244143 394561200 /nfs/dbraw/zinc/56/12/00/394561200.db2.gz BPFAYJSVLHKOHQ-UHFFFAOYSA-N 1 2 285.395 2.276 50 30 CEEALO NC(COc1ccccc1)=[NH+]OCCOc1ccccc1 ZINC000058078699 394563699 /nfs/dbraw/zinc/56/36/99/394563699.db2.gz GPJNVMONXIREMW-UHFFFAOYSA-N 1 2 286.331 2.433 50 30 CEEALO Cc1ccc2[nH+]c(CSc3ncc(C#N)c(N)n3)cn2c1 ZINC000008481873 170337309 /nfs/dbraw/zinc/33/73/09/170337309.db2.gz FFVPGMFNJHDCIZ-UHFFFAOYSA-N 1 2 296.359 2.179 50 30 CEEALO C[NH+](C)C[C@H](C#N)[C@@H](O)c1ccccc1Br ZINC000020283376 171132889 /nfs/dbraw/zinc/13/28/89/171132889.db2.gz JVEBGQMITZZSBU-JOYOIKCWSA-N 1 2 283.169 2.184 50 30 CEEALO C=CCn1ncc(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)c1C ZINC000820505226 810553125 /nfs/dbraw/zinc/55/31/25/810553125.db2.gz CHJOZUCNASLCHR-AWEZNQCLSA-N 1 2 285.395 2.480 50 30 CEEALO C[N@H+](CCC#N)[C@H](CO)c1cccc(Br)c1 ZINC000095980927 185053192 /nfs/dbraw/zinc/05/31/92/185053192.db2.gz RQPJALONUXMENU-GFCCVEGCSA-N 1 2 283.169 2.328 50 30 CEEALO C[N@@H+](CCC#N)[C@H](CO)c1cccc(Br)c1 ZINC000095980927 185053193 /nfs/dbraw/zinc/05/31/93/185053193.db2.gz RQPJALONUXMENU-GFCCVEGCSA-N 1 2 283.169 2.328 50 30 CEEALO Cc1cc(C)nc([C@H](C#N)C(=O)c2ccn3c[nH+]cc3c2)n1 ZINC000095987666 185057068 /nfs/dbraw/zinc/05/70/68/185057068.db2.gz OVLRGDHRFYQIHZ-CQSZACIVSA-N 1 2 291.314 2.231 50 30 CEEALO Cc1[nH+]c2ccccn2c1CSc1ncc(C#N)c(N)n1 ZINC000078876789 343965383 /nfs/dbraw/zinc/96/53/83/343965383.db2.gz VKFSVFHCFHGFBH-UHFFFAOYSA-N 1 2 296.359 2.179 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(c3ccccn3)CC2)c(F)c1 ZINC000012692709 136567007 /nfs/dbraw/zinc/56/70/07/136567007.db2.gz QRLZWOGEAZHAHN-UHFFFAOYSA-N 1 2 296.349 2.415 50 30 CEEALO Cc1nc([C@@H]2CCC[N@@H+]2CCOc2cccc(C#N)c2)no1 ZINC000075573084 363475793 /nfs/dbraw/zinc/47/57/93/363475793.db2.gz YVXDCMFLMOQQOT-HNNXBMFYSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1nc([C@@H]2CCC[N@H+]2CCOc2cccc(C#N)c2)no1 ZINC000075573084 363475797 /nfs/dbraw/zinc/47/57/97/363475797.db2.gz YVXDCMFLMOQQOT-HNNXBMFYSA-N 1 2 298.346 2.466 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(C)s2)CC1 ZINC000013324158 361425335 /nfs/dbraw/zinc/42/53/35/361425335.db2.gz MRZYSTGDQYPBJT-UHFFFAOYSA-N 1 2 250.367 2.000 50 30 CEEALO C=CCNc1nc(Cl)c(C#N)c2c1C[N@H+](C)CC2 ZINC000013763970 361442589 /nfs/dbraw/zinc/44/25/89/361442589.db2.gz AHKYCZOQYJRJJV-UHFFFAOYSA-N 1 2 262.744 2.192 50 30 CEEALO C=CCNc1nc(Cl)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000013763970 361442592 /nfs/dbraw/zinc/44/25/92/361442592.db2.gz AHKYCZOQYJRJJV-UHFFFAOYSA-N 1 2 262.744 2.192 50 30 CEEALO CN(C)/C=[NH+]/c1ncc(C(=O)OC(C)(C)C)s1 ZINC000018113514 361513472 /nfs/dbraw/zinc/51/34/72/361513472.db2.gz POLKYAGDNCXWDC-NTUHNPAUSA-N 1 2 255.343 2.320 50 30 CEEALO N#Cc1cccc(NC(=O)c2ccc(-n3cc[nH+]c3)nc2)c1 ZINC000025805193 361633093 /nfs/dbraw/zinc/63/30/93/361633093.db2.gz NNPPHVFDGUPTLD-UHFFFAOYSA-N 1 2 289.298 2.391 50 30 CEEALO Cn1nccc1CNc1[nH+]cccc1OCCCC#N ZINC000162244887 367146952 /nfs/dbraw/zinc/14/69/52/367146952.db2.gz DRCYFHVOSGKJNQ-UHFFFAOYSA-N 1 2 271.324 2.110 50 30 CEEALO Nc1ncc(C=[NH+]Nc2ccc3cccnc3c2)cn1 ZINC000009264099 170369496 /nfs/dbraw/zinc/36/94/96/170369496.db2.gz ZQCVKYSFHUGTIY-DJKKODMXSA-N 1 2 264.292 2.053 50 30 CEEALO CCCCC[C@H]1C[C@H](CC#CC[NH+]2CCOCC2)C(=O)O1 ZINC000020436910 171202328 /nfs/dbraw/zinc/20/23/28/171202328.db2.gz QAANQFFTQRKOJX-HOTGVXAUSA-N 1 2 293.407 2.224 50 30 CEEALO N#Cc1c(N)nc(-c2cccc(O)c2)cc1-c1c[nH]c[nH+]1 ZINC000038878491 174158785 /nfs/dbraw/zinc/15/87/85/174158785.db2.gz WXENFLGETGGSKD-UHFFFAOYSA-N 1 2 277.287 2.298 50 30 CEEALO Cc1cc(C)c(C#N)c(N2CCCn3c[nH+]cc3C2)n1 ZINC000072163056 278658129 /nfs/dbraw/zinc/65/81/29/278658129.db2.gz WUDBUGFVTMTCGD-UHFFFAOYSA-N 1 2 267.336 2.177 50 30 CEEALO CCCCCCCCCCOC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000097940418 528126062 /nfs/dbraw/zinc/12/60/62/528126062.db2.gz BWTLUCLWSUFUIC-CQSZACIVSA-N 1 2 298.427 2.148 50 30 CEEALO [NH2+]=C(NOC(=O)Cc1ccc(Cl)cc1)c1cccnc1 ZINC000004151811 230368732 /nfs/dbraw/zinc/36/87/32/230368732.db2.gz UCEJNSFVFURQLO-UHFFFAOYSA-N 1 2 289.722 2.141 50 30 CEEALO [NH2+]=C(NOC(=O)CC1CCCCC1)c1ccncc1 ZINC000006537051 230369813 /nfs/dbraw/zinc/36/98/13/230369813.db2.gz VGHPVYYCKILOTN-UHFFFAOYSA-N 1 2 261.325 2.216 50 30 CEEALO O=C(N[C@@H]1CCN(c2cccc[nH+]2)C1)[C@@H]1CCCOCC1 ZINC000329910514 539269381 /nfs/dbraw/zinc/26/93/81/539269381.db2.gz VVZDPGAPIFXBLJ-ZIAGYGMSSA-N 1 2 289.379 2.434 50 30 CEEALO C#Cc1cccc(NC(=O)NCc2cc[nH+]c(N(C)C)c2)c1 ZINC000043983619 362150792 /nfs/dbraw/zinc/15/07/92/362150792.db2.gz VLZJZFKWSOYDNS-UHFFFAOYSA-N 1 2 294.358 2.451 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccccn1 ZINC000058046874 362606033 /nfs/dbraw/zinc/60/60/33/362606033.db2.gz WTHWFIFQVKTAEV-RDJZCZTQSA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccccn1 ZINC000058046874 362606036 /nfs/dbraw/zinc/60/60/36/362606036.db2.gz WTHWFIFQVKTAEV-RDJZCZTQSA-N 1 2 281.359 2.387 50 30 CEEALO CCOC(=O)c1sc(/[NH+]=C/N(C)C)c(C#N)c1C ZINC000100574283 185720025 /nfs/dbraw/zinc/72/00/25/185720025.db2.gz OURFEXLLNDJOHA-VGOFMYFVSA-N 1 2 265.338 2.326 50 30 CEEALO Cc1nnc(NC(=O)[C@@H](C)[N@@H+]2CCc3ccccc3C2)[nH]1 ZINC000075142313 363444263 /nfs/dbraw/zinc/44/42/63/363444263.db2.gz CLNSOTJGPQFVNG-SNVBAGLBSA-N 1 2 285.351 2.148 50 30 CEEALO Cc1nnc(NC(=O)[C@@H](C)[N@H+]2CCc3ccccc3C2)[nH]1 ZINC000075142313 363444266 /nfs/dbraw/zinc/44/42/66/363444266.db2.gz CLNSOTJGPQFVNG-SNVBAGLBSA-N 1 2 285.351 2.148 50 30 CEEALO Cc1nc(NC(=O)[C@@H](C)[N@@H+]2CCc3ccccc3C2)n[nH]1 ZINC000075142313 363444268 /nfs/dbraw/zinc/44/42/68/363444268.db2.gz CLNSOTJGPQFVNG-SNVBAGLBSA-N 1 2 285.351 2.148 50 30 CEEALO Cc1nc(NC(=O)[C@@H](C)[N@H+]2CCc3ccccc3C2)n[nH]1 ZINC000075142313 363444270 /nfs/dbraw/zinc/44/42/70/363444270.db2.gz CLNSOTJGPQFVNG-SNVBAGLBSA-N 1 2 285.351 2.148 50 30 CEEALO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(C(=O)C(F)F)CC1 ZINC000408514890 375505418 /nfs/dbraw/zinc/50/54/18/375505418.db2.gz IPDKFGCPSXQGHX-NSHDSACASA-N 1 2 293.317 2.029 50 30 CEEALO C[C@H](c1nccs1)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000275049400 135102619 /nfs/dbraw/zinc/10/26/19/135102619.db2.gz YARZRISLXLTRSD-GFCCVEGCSA-N 1 2 299.403 2.293 50 30 CEEALO C=C(Br)C[N@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000328588686 394553833 /nfs/dbraw/zinc/55/38/33/394553833.db2.gz MQZNMLZBYODTBW-GXSJLCMTSA-N 1 2 260.175 2.394 50 30 CEEALO C=C(Br)C[N@@H+]1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000328588686 394553834 /nfs/dbraw/zinc/55/38/34/394553834.db2.gz MQZNMLZBYODTBW-GXSJLCMTSA-N 1 2 260.175 2.394 50 30 CEEALO C#CC[N@@H+](CCS(=O)(=O)CC)[C@H]1CCc2ccccc21 ZINC000075141017 394611549 /nfs/dbraw/zinc/61/15/49/394611549.db2.gz OHWFPSSNLCORSE-INIZCTEOSA-N 1 2 291.416 2.044 50 30 CEEALO C#CC[N@H+](CCS(=O)(=O)CC)[C@H]1CCc2ccccc21 ZINC000075141017 394611554 /nfs/dbraw/zinc/61/15/54/394611554.db2.gz OHWFPSSNLCORSE-INIZCTEOSA-N 1 2 291.416 2.044 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(CC)s2)CC1 ZINC000020212917 171075705 /nfs/dbraw/zinc/07/57/05/171075705.db2.gz ACOOTFZFFGMHRE-UHFFFAOYSA-N 1 2 264.394 2.254 50 30 CEEALO O=C(C[NH+]1CCCCC1)Nc1nnc(C2CC2)s1 ZINC000020706867 171269937 /nfs/dbraw/zinc/26/99/37/171269937.db2.gz CEVAAOXEGZACTI-UHFFFAOYSA-N 1 2 266.370 2.489 50 30 CEEALO C[N@H+](CCN1CCCCC1=O)Cc1ccccc1C#N ZINC000097742592 529908547 /nfs/dbraw/zinc/90/85/47/529908547.db2.gz BZKCDJAUPKQQOA-UHFFFAOYSA-N 1 2 271.364 2.003 50 30 CEEALO C[N@@H+](CCN1CCCCC1=O)Cc1ccccc1C#N ZINC000097742592 529908549 /nfs/dbraw/zinc/90/85/49/529908549.db2.gz BZKCDJAUPKQQOA-UHFFFAOYSA-N 1 2 271.364 2.003 50 30 CEEALO COC(=O)C[N@H+](CC#Cc1ccc(F)cc1)C(C)(C)C ZINC000170599693 344485915 /nfs/dbraw/zinc/48/59/15/344485915.db2.gz YXSBHOVVTMUEFF-UHFFFAOYSA-N 1 2 277.339 2.451 50 30 CEEALO COC(=O)C[N@@H+](CC#Cc1ccc(F)cc1)C(C)(C)C ZINC000170599693 344485917 /nfs/dbraw/zinc/48/59/17/344485917.db2.gz YXSBHOVVTMUEFF-UHFFFAOYSA-N 1 2 277.339 2.451 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@H+](C[C@@H]2CO2)[C@@H]3CC1 ZINC000057050867 362571146 /nfs/dbraw/zinc/57/11/46/362571146.db2.gz CTEDKPDANDUHQL-MLGOLLRUSA-N 1 2 296.370 2.012 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@@H+](C[C@@H]2CO2)[C@@H]3CC1 ZINC000057050867 362571149 /nfs/dbraw/zinc/57/11/49/362571149.db2.gz CTEDKPDANDUHQL-MLGOLLRUSA-N 1 2 296.370 2.012 50 30 CEEALO CCn1c[nH+]cc1Cn1cc(-c2cccc(C#N)c2)nn1 ZINC000091808638 180260736 /nfs/dbraw/zinc/26/07/36/180260736.db2.gz KBVAIRDRRQDYLU-UHFFFAOYSA-N 1 2 278.319 2.081 50 30 CEEALO C=C(Cl)C[N@@H+](CC(N)=O)[C@H]1CCc2ccccc21 ZINC000069583335 362982601 /nfs/dbraw/zinc/98/26/01/362982601.db2.gz JIAHBGFAIXOIAV-ZDUSSCGKSA-N 1 2 264.756 2.214 50 30 CEEALO C=C(Cl)C[N@H+](CC(N)=O)[C@H]1CCc2ccccc21 ZINC000069583335 362982603 /nfs/dbraw/zinc/98/26/03/362982603.db2.gz JIAHBGFAIXOIAV-ZDUSSCGKSA-N 1 2 264.756 2.214 50 30 CEEALO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000079031464 363566918 /nfs/dbraw/zinc/56/69/18/363566918.db2.gz BUZDEDNRBJZCRP-STQMWFEESA-N 1 2 292.383 2.029 50 30 CEEALO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000079031464 363566921 /nfs/dbraw/zinc/56/69/21/363566921.db2.gz BUZDEDNRBJZCRP-STQMWFEESA-N 1 2 292.383 2.029 50 30 CEEALO CCSc1ccc(C(=[NH2+])NOC(=O)C(C)(C)C)cn1 ZINC000004390294 361315040 /nfs/dbraw/zinc/31/50/40/361315040.db2.gz XHKHJJOFSYNUMA-UHFFFAOYSA-N 1 2 281.381 2.403 50 30 CEEALO COC(=O)[C@H](C#N)C[C@@H]1[NH2+]C(C)=Cc2ccccc21 ZINC000005485337 361333258 /nfs/dbraw/zinc/33/32/58/361333258.db2.gz WUTAGBNFYFJZOB-JSGCOSHPSA-N 1 2 256.305 2.395 50 30 CEEALO Cn1cccc1C[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000155267717 366812840 /nfs/dbraw/zinc/81/28/40/366812840.db2.gz UUGGLFCZUHIWTH-SFHVURJKSA-N 1 2 294.402 2.408 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)NC2(CCCCC2)C1=O ZINC000024765474 361614012 /nfs/dbraw/zinc/61/40/12/361614012.db2.gz LXLSPWYXDDZHDI-UHFFFAOYSA-N 1 2 279.384 2.097 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)NC2(CCCCC2)C1=O ZINC000024765474 361614017 /nfs/dbraw/zinc/61/40/17/361614017.db2.gz LXLSPWYXDDZHDI-UHFFFAOYSA-N 1 2 279.384 2.097 50 30 CEEALO COc1cc(C[N@H+](C)[C@H](C)CC#N)cc2c1OCO2 ZINC000093090394 364139271 /nfs/dbraw/zinc/13/92/71/364139271.db2.gz WBNSWWGTQPYBGS-SNVBAGLBSA-N 1 2 262.309 2.158 50 30 CEEALO COc1cc(C[N@@H+](C)[C@H](C)CC#N)cc2c1OCO2 ZINC000093090394 364139277 /nfs/dbraw/zinc/13/92/77/364139277.db2.gz WBNSWWGTQPYBGS-SNVBAGLBSA-N 1 2 262.309 2.158 50 30 CEEALO Cc1nc(CNc2[nH+]cnc3c2cnn3CCC#N)cs1 ZINC000097200140 364475383 /nfs/dbraw/zinc/47/53/83/364475383.db2.gz MRYGKGGMIMDUKE-UHFFFAOYSA-N 1 2 299.363 2.117 50 30 CEEALO C=CCc1cc(C(=O)N(C)Cc2[nH]cc[nH+]2)ccc1OC ZINC000217567844 370199098 /nfs/dbraw/zinc/19/90/98/370199098.db2.gz QGCYRFBQCLWNDH-UHFFFAOYSA-N 1 2 285.347 2.419 50 30 CEEALO Cc1[nH+]c2cc(CNC(=O)CC#N)ccc2n1C1CC1 ZINC000408522388 375509123 /nfs/dbraw/zinc/50/91/23/375509123.db2.gz IGYXVVHQXLPJNY-UHFFFAOYSA-N 1 2 268.320 2.210 50 30 CEEALO CC[C@H](C(=O)Nc1ccn2cc[nH+]c2c1)C(=O)OC ZINC000328591432 376854430 /nfs/dbraw/zinc/85/44/30/376854430.db2.gz RLCKSYGSLCTEPF-SNVBAGLBSA-N 1 2 261.281 2.122 50 30 CEEALO Cc1nc(N2CCC(C#N)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426525858 377414540 /nfs/dbraw/zinc/41/45/40/377414540.db2.gz IAXCKENDVAFUEC-ZDUSSCGKSA-N 1 2 272.352 2.029 50 30 CEEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccc2c(c1)OCO2 ZINC000005461907 170101747 /nfs/dbraw/zinc/10/17/47/170101747.db2.gz LSUDLYVQHRSJJB-CAOOACKPSA-N 1 2 280.287 2.229 50 30 CEEALO N#Cc1ccccc1C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000077380146 177260539 /nfs/dbraw/zinc/26/05/39/177260539.db2.gz BYLKOOWSHYHORR-CYBMUJFWSA-N 1 2 280.331 2.301 50 30 CEEALO Cc1cc(C)nc(NC(=O)N2CC[C@@H](c3[nH+]ccn3C)C2)c1 ZINC000329630317 227724923 /nfs/dbraw/zinc/72/49/23/227724923.db2.gz QWBSALYRWXLTLN-CYBMUJFWSA-N 1 2 299.378 2.467 50 30 CEEALO Cc1ccccc1NC(=O)CO[NH+]=C(N)c1ccccc1 ZINC000005938414 525240387 /nfs/dbraw/zinc/24/03/87/525240387.db2.gz ICKDWEYIBSAIKS-UHFFFAOYSA-N 1 2 283.331 2.271 50 30 CEEALO C(#CC[NH+]1CCOCC1)COC/C=C/c1ccccc1 ZINC000019927570 527466061 /nfs/dbraw/zinc/46/60/61/527466061.db2.gz NAIYVGFYYWQAIE-RMKNXTFCSA-N 1 2 271.360 2.052 50 30 CEEALO CN(C)c1[nH+]cccc1NC(=O)c1ccc(C#N)cc1 ZINC000047976247 362236063 /nfs/dbraw/zinc/23/60/63/362236063.db2.gz NQHSWFVVPLUXHD-UHFFFAOYSA-N 1 2 266.304 2.272 50 30 CEEALO C[C@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1cc[nH+]c1 ZINC000076921784 343902015 /nfs/dbraw/zinc/90/20/15/343902015.db2.gz NFMJCJYELKCQKL-LLVKDONJSA-N 1 2 285.307 2.411 50 30 CEEALO C=CC[N@@H+](Cc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000066559419 362871898 /nfs/dbraw/zinc/87/18/98/362871898.db2.gz ASCVICXNAMUEJD-MRXNPFEDSA-N 1 2 293.432 2.479 50 30 CEEALO C=CC[N@H+](Cc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000066559419 362871902 /nfs/dbraw/zinc/87/19/02/362871902.db2.gz ASCVICXNAMUEJD-MRXNPFEDSA-N 1 2 293.432 2.479 50 30 CEEALO N#Cc1ccc(N2CCC[C@@H]([NH2+]Cc3ccn[nH]3)C2)c(F)c1 ZINC000068991373 362951906 /nfs/dbraw/zinc/95/19/06/362951906.db2.gz QPBDUPJDTXHAJH-CQSZACIVSA-N 1 2 299.353 2.179 50 30 CEEALO C[C@@H](c1ccc(F)cc1F)[NH+]1CCN(CC#N)CC1 ZINC000069841648 363007419 /nfs/dbraw/zinc/00/74/19/363007419.db2.gz QPILNEKDXGFCLE-NSHDSACASA-N 1 2 265.307 2.167 50 30 CEEALO N#Cc1c(N)nc2c(c1-c1c[nH]c[nH+]1)CCc1occc1-2 ZINC000071754136 363112677 /nfs/dbraw/zinc/11/26/77/363112677.db2.gz CDAICXUQWFVTLT-UHFFFAOYSA-N 1 2 277.287 2.284 50 30 CEEALO [NH2+]=C(NOC(=O)CSc1ccccc1)c1ccncc1 ZINC000002838998 361254147 /nfs/dbraw/zinc/25/41/47/361254147.db2.gz FJSHFENULQVICW-UHFFFAOYSA-N 1 2 287.344 2.247 50 30 CEEALO C=CCNc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000002889506 361257574 /nfs/dbraw/zinc/25/75/74/361257574.db2.gz MKTSTBQLFSANLT-UHFFFAOYSA-N 1 2 251.293 2.413 50 30 CEEALO Cc1ccc2c(C)nc(NC3=[NH+]CN(C(C)C)CN3)nc2c1 ZINC000019324287 361528200 /nfs/dbraw/zinc/52/82/00/361528200.db2.gz LBGXMOWPHWWWGS-UHFFFAOYSA-N 1 2 298.394 2.052 50 30 CEEALO CCN(CC)c1ccc(C=[NH+]Nc2nc(C)cc(=O)[nH]2)cc1 ZINC000017991647 361512494 /nfs/dbraw/zinc/51/24/94/361512494.db2.gz YUYXJHYCSQCDNV-GZTJUZNOSA-N 1 2 299.378 2.371 50 30 CEEALO Cc1cc(NC(=O)[C@H](C)[N@H+](C)Cc2cccc(C#N)c2)on1 ZINC000026329522 361639031 /nfs/dbraw/zinc/63/90/31/361639031.db2.gz KCCOMJFBKFDVGZ-LBPRGKRZSA-N 1 2 298.346 2.314 50 30 CEEALO Cc1cc(NC(=O)[C@H](C)[N@@H+](C)Cc2cccc(C#N)c2)on1 ZINC000026329522 361639034 /nfs/dbraw/zinc/63/90/34/361639034.db2.gz KCCOMJFBKFDVGZ-LBPRGKRZSA-N 1 2 298.346 2.314 50 30 CEEALO C#CC[NH+]1CCN([C@H](C)c2ncc(C(C)(C)C)o2)CC1 ZINC000089945876 364021681 /nfs/dbraw/zinc/02/16/81/364021681.db2.gz WKNSOIZCTRYGJC-CYBMUJFWSA-N 1 2 275.396 2.284 50 30 CEEALO C=CCNC(=O)C[N@@H+]1CCn2cccc2[C@@H]1c1ccccc1 ZINC000096840005 364427875 /nfs/dbraw/zinc/42/78/75/364427875.db2.gz FWISWRQDRLLDTN-SFHVURJKSA-N 1 2 295.386 2.195 50 30 CEEALO C=CCNC(=O)C[N@H+]1CCn2cccc2[C@@H]1c1ccccc1 ZINC000096840005 364427877 /nfs/dbraw/zinc/42/78/77/364427877.db2.gz FWISWRQDRLLDTN-SFHVURJKSA-N 1 2 295.386 2.195 50 30 CEEALO C=CC(=O)NCc1ccc[nH+]c1N1CCC[C@@H](C(N)=O)C1 ZINC000328597073 376856210 /nfs/dbraw/zinc/85/62/10/376856210.db2.gz DDRPXBVGXXPLOR-GFCCVEGCSA-N 1 2 288.351 2.476 50 30 CEEALO Cc1cn2c([nH+]1)[C@@H](CNC(=O)[C@H]1CCCO1)CCC2 ZINC000328778155 376896870 /nfs/dbraw/zinc/89/68/70/376896870.db2.gz DLWJEAICEROUKO-VXGBXAGGSA-N 1 2 263.341 2.204 50 30 CEEALO N#Cc1cccc(C[NH+]2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000023057592 542215527 /nfs/dbraw/zinc/21/55/27/542215527.db2.gz XWXUQIVSYICWOM-UHFFFAOYSA-N 1 2 297.402 2.393 50 30 CEEALO N#Cc1ccc(OCCO[NH+]=C(N)Cc2ccccc2)cc1 ZINC000072001920 394591548 /nfs/dbraw/zinc/59/15/48/394591548.db2.gz LBKMSCRYRQUQNL-UHFFFAOYSA-N 1 2 295.342 2.469 50 30 CEEALO C=C(C)C[N@H+]1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 ZINC000040474036 174282441 /nfs/dbraw/zinc/28/24/41/174282441.db2.gz CYEKDEKEJRKZJU-LBPRGKRZSA-N 1 2 263.337 2.129 50 30 CEEALO C=C(C)C[N@@H+]1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 ZINC000040474036 174282442 /nfs/dbraw/zinc/28/24/42/174282442.db2.gz CYEKDEKEJRKZJU-LBPRGKRZSA-N 1 2 263.337 2.129 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1ccccc1Cl ZINC000044874204 175269226 /nfs/dbraw/zinc/26/92/26/175269226.db2.gz WRVVENGXHSURBH-NSHDSACASA-N 1 2 266.772 2.463 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccccc1Cl ZINC000044874204 175269227 /nfs/dbraw/zinc/26/92/27/175269227.db2.gz WRVVENGXHSURBH-NSHDSACASA-N 1 2 266.772 2.463 50 30 CEEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccnc1)O2 ZINC000020503977 276810025 /nfs/dbraw/zinc/81/00/25/276810025.db2.gz DECYVBURGGVMJN-NVNXTCNLSA-N 1 2 296.326 2.465 50 30 CEEALO CSc1nnc(CO[NH+]=C(N)c2ccc(C)cc2)s1 ZINC000065592135 343699158 /nfs/dbraw/zinc/69/91/58/343699158.db2.gz XSBUPMIQZRKVCM-UHFFFAOYSA-N 1 2 294.405 2.406 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccncc1 ZINC000058032748 362606371 /nfs/dbraw/zinc/60/63/71/362606371.db2.gz IBJIRSZCRQDBDS-DLBZAZTESA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccncc1 ZINC000058032748 362606374 /nfs/dbraw/zinc/60/63/74/362606374.db2.gz IBJIRSZCRQDBDS-DLBZAZTESA-N 1 2 281.359 2.387 50 30 CEEALO Cc1ccc(C[NH+]2C[C@H](C)S(=O)[C@@H](C)C2)cc1C#N ZINC000599391677 346512802 /nfs/dbraw/zinc/51/28/02/346512802.db2.gz PTICJNNJSVDBOE-STQMWFEESA-N 1 2 276.405 2.208 50 30 CEEALO CC(=O)NC(C)(C)C(N)=[NH+]OCc1cc(C)cc(C)c1 ZINC000069701883 362993281 /nfs/dbraw/zinc/99/32/81/362993281.db2.gz VSYRCZQHRSRASX-UHFFFAOYSA-N 1 2 277.368 2.007 50 30 CEEALO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1cccnc1 ZINC000004550697 361320489 /nfs/dbraw/zinc/32/04/89/361320489.db2.gz VSVJBEYULNOYHK-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO N#Cc1ccccc1CN1CC[NH+](Cc2ccco2)CC1 ZINC000023467611 361599080 /nfs/dbraw/zinc/59/90/80/361599080.db2.gz KSZMQTZKWDSOBV-UHFFFAOYSA-N 1 2 281.359 2.469 50 30 CEEALO NC(=[NH+]OCC(=O)NC1CCCCCC1)c1ccccc1 ZINC000028774917 361676309 /nfs/dbraw/zinc/67/63/09/361676309.db2.gz OOBYJYKREQZUAF-UHFFFAOYSA-N 1 2 289.379 2.163 50 30 CEEALO COCCN1[C@@H](C)C[NH+](Cc2cc(C#N)cs2)C[C@@H]1C ZINC000093479267 364190062 /nfs/dbraw/zinc/19/00/62/364190062.db2.gz YMMVFMWERHPFES-STQMWFEESA-N 1 2 293.436 2.161 50 30 CEEALO CC[C@H](C(=O)ONC(=[NH2+])c1ccncc1)c1ccccc1 ZINC000004845389 260016402 /nfs/dbraw/zinc/01/64/02/260016402.db2.gz AUOHGUUBRIXWJG-AWEZNQCLSA-N 1 2 283.331 2.439 50 30 CEEALO Cc1cc(C)cc(N(CCC#N)C(=O)Cn2cc[nH+]c2)c1 ZINC000053898535 394559107 /nfs/dbraw/zinc/55/91/07/394559107.db2.gz GCTUSYNHEDWJER-UHFFFAOYSA-N 1 2 282.347 2.447 50 30 CEEALO O=C1C=C(NCCc2c[nH]c[nH+]2)C[C@@H](c2ccco2)C1 ZINC000100432707 394704584 /nfs/dbraw/zinc/70/45/84/394704584.db2.gz OMWGELIQKKKBGP-LLVKDONJSA-N 1 2 271.320 2.165 50 30 CEEALO O=C1C=C(NCCc2c[nH+]c[nH]2)C[C@@H](c2ccco2)C1 ZINC000100432707 394704587 /nfs/dbraw/zinc/70/45/87/394704587.db2.gz OMWGELIQKKKBGP-LLVKDONJSA-N 1 2 271.320 2.165 50 30 CEEALO CCN(C(=O)CO[NH+]=C(N)c1ccccc1)c1ccccc1 ZINC000006401020 170198401 /nfs/dbraw/zinc/19/84/01/170198401.db2.gz LFKKMGOOCFNBJO-UHFFFAOYSA-N 1 2 297.358 2.377 50 30 CEEALO C[NH+](C)C[C@@H](C#N)[C@H](O)c1ccccc1Br ZINC000020283380 171133031 /nfs/dbraw/zinc/13/30/31/171133031.db2.gz JVEBGQMITZZSBU-SKDRFNHKSA-N 1 2 283.169 2.184 50 30 CEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000021419008 171304144 /nfs/dbraw/zinc/30/41/44/171304144.db2.gz KXGCHVJTFVXZPV-OAHLLOKOSA-N 1 2 291.420 2.161 50 30 CEEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CCc2sccc2C1 ZINC000021419008 171304145 /nfs/dbraw/zinc/30/41/45/171304145.db2.gz KXGCHVJTFVXZPV-OAHLLOKOSA-N 1 2 291.420 2.161 50 30 CEEALO NC(=[NH2+])Nc1nc2ccc(F)cc2c(-c2ccccc2)n1 ZINC000013153168 279613753 /nfs/dbraw/zinc/61/37/53/279613753.db2.gz LNOMSJXJZXOIPW-UHFFFAOYSA-N 1 2 281.294 2.341 50 30 CEEALO C[C@@]1(C#N)CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644661 810833298 /nfs/dbraw/zinc/83/32/98/810833298.db2.gz UPIUZXZCDBHYTL-HNNXBMFYSA-N 1 2 274.389 2.218 50 30 CEEALO C[C@@]1(C#N)CCC[N@@H+](Cc2cc(C#CCO)cs2)C1 ZINC000828644661 810833307 /nfs/dbraw/zinc/83/33/07/810833307.db2.gz UPIUZXZCDBHYTL-HNNXBMFYSA-N 1 2 274.389 2.218 50 30 CEEALO CC(C)N(C)c1ccc(/C=C2/Cn3ccnc3C2=O)c[nH+]1 ZINC000585135808 345006569 /nfs/dbraw/zinc/00/65/69/345006569.db2.gz CTJYPOHOOSPKRD-JYRVWZFOSA-N 1 2 282.347 2.403 50 30 CEEALO CCN1C[C@@H](C[N@H+](C)CCC#N)Oc2ccccc21 ZINC000058283231 362618281 /nfs/dbraw/zinc/61/82/81/362618281.db2.gz ORQMDVYHFYLLRR-CYBMUJFWSA-N 1 2 259.353 2.119 50 30 CEEALO CCN1C[C@@H](C[N@@H+](C)CCC#N)Oc2ccccc21 ZINC000058283231 362618284 /nfs/dbraw/zinc/61/82/84/362618284.db2.gz ORQMDVYHFYLLRR-CYBMUJFWSA-N 1 2 259.353 2.119 50 30 CEEALO N#CCCNC(=O)C[N@H+](Cc1ccco1)Cc1ccccc1 ZINC000139438767 366557483 /nfs/dbraw/zinc/55/74/83/366557483.db2.gz XUYSPDNXOFJEMF-UHFFFAOYSA-N 1 2 297.358 2.312 50 30 CEEALO N#CCCNC(=O)C[N@@H+](Cc1ccco1)Cc1ccccc1 ZINC000139438767 366557486 /nfs/dbraw/zinc/55/74/86/366557486.db2.gz XUYSPDNXOFJEMF-UHFFFAOYSA-N 1 2 297.358 2.312 50 30 CEEALO Cn1c2ccccc2[nH+]c1CCCNc1nccnc1C#N ZINC000080760431 363682348 /nfs/dbraw/zinc/68/23/48/363682348.db2.gz PYLUONNUAQPCRN-UHFFFAOYSA-N 1 2 292.346 2.280 50 30 CEEALO Cc1sc(NC(=O)C[NH+]2CCCC2)c(C#N)c1C ZINC000000160375 361136864 /nfs/dbraw/zinc/13/68/64/361136864.db2.gz AQMMNIMKHJDYHF-UHFFFAOYSA-N 1 2 263.366 2.271 50 30 CEEALO O=C1CCCC2=C1C(c1c[nH+]c[nH]1)C1=C(CCCC1=O)N2 ZINC000000390483 361168911 /nfs/dbraw/zinc/16/89/11/361168911.db2.gz VSNXZBFWVPHWBY-UHFFFAOYSA-N 1 2 283.331 2.111 50 30 CEEALO O=C1CCCC2=C1C(c1c[nH]c[nH+]1)C1=C(CCCC1=O)N2 ZINC000000390483 361168917 /nfs/dbraw/zinc/16/89/17/361168917.db2.gz VSNXZBFWVPHWBY-UHFFFAOYSA-N 1 2 283.331 2.111 50 30 CEEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1cccnc1 ZINC000004191440 361303405 /nfs/dbraw/zinc/30/34/05/361303405.db2.gz NVENJASSCSQRHY-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO C[N@@H+]1CCc2nc(NC(=O)c3cccc(C#N)c3)sc2C1 ZINC000012980471 361413168 /nfs/dbraw/zinc/41/31/68/361413168.db2.gz LOSURLSWVVBTKX-UHFFFAOYSA-N 1 2 298.371 2.255 50 30 CEEALO C[N@H+]1CCc2nc(NC(=O)c3cccc(C#N)c3)sc2C1 ZINC000012980471 361413170 /nfs/dbraw/zinc/41/31/70/361413170.db2.gz LOSURLSWVVBTKX-UHFFFAOYSA-N 1 2 298.371 2.255 50 30 CEEALO CC(=O)Nc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000013110655 361419871 /nfs/dbraw/zinc/41/98/71/361419871.db2.gz GJJINOQFEWSYQU-UHFFFAOYSA-N 1 2 298.350 2.110 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2cc(Cl)ccc2OC)CC1 ZINC000013323097 361425004 /nfs/dbraw/zinc/42/50/04/361425004.db2.gz QBZSPTQSQYQUNF-UHFFFAOYSA-N 1 2 294.782 2.292 50 30 CEEALO FC(F)(F)c1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016623412 361494548 /nfs/dbraw/zinc/49/45/48/361494548.db2.gz KSOKTMPHUWHYSW-UHFFFAOYSA-N 1 2 299.292 2.420 50 30 CEEALO C=C(C)C[NH+]1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000029226821 361682374 /nfs/dbraw/zinc/68/23/74/361682374.db2.gz QTGSHXFLMNKTKM-UHFFFAOYSA-N 1 2 272.352 2.122 50 30 CEEALO N#C[C@@H](C(=O)c1ccnc(-n2cc[nH+]c2)c1)c1ccccn1 ZINC000097097864 364447277 /nfs/dbraw/zinc/44/72/77/364447277.db2.gz PNZYZBUKAKUHAU-CYBMUJFWSA-N 1 2 289.298 2.152 50 30 CEEALO CCOC(=O)c1c(C)c(C(=O)OC)sc1[NH+]=CN(C)C ZINC000245267496 370807627 /nfs/dbraw/zinc/80/76/27/370807627.db2.gz LZXBIJDEHQVRHE-UHFFFAOYSA-N 1 2 298.364 2.241 50 30 CEEALO C#Cc1cccc(NC(=O)CN(C)c2cccc[nH+]2)c1 ZINC000170604223 367386156 /nfs/dbraw/zinc/38/61/56/367386156.db2.gz YLOIUDTVWNPUHN-UHFFFAOYSA-N 1 2 265.316 2.138 50 30 CEEALO C[C@@H]1CC[C@@H](Nc2n[nH]c([NH+]=CN(C)C)n2)C[C@H]1C ZINC000252587689 371458303 /nfs/dbraw/zinc/45/83/03/371458303.db2.gz ZWHQCCGYZKFVLV-MAWBYYTLSA-N 1 2 264.377 2.263 50 30 CEEALO COc1cc(/C=[NH+]/CCNC(=O)c2ccccc2)ccc1O ZINC000005743809 394459565 /nfs/dbraw/zinc/45/95/65/394459565.db2.gz LTKBHZIVNYKRHI-LDADJPATSA-N 1 2 298.342 2.250 50 30 CEEALO COc1ccc(OCC#CC[NH+]2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000020272386 171127893 /nfs/dbraw/zinc/12/78/93/171127893.db2.gz SJHVBGUINXPXAF-HUUCEWRRSA-N 1 2 289.375 2.187 50 30 CEEALO N#CC1(NC(=O)C[N@@H+]2CCc3sccc3C2)CCCC1 ZINC000021418939 171303999 /nfs/dbraw/zinc/30/39/99/171303999.db2.gz RHONVDLLRYKMSD-UHFFFAOYSA-N 1 2 289.404 2.059 50 30 CEEALO N#CC1(NC(=O)C[N@H+]2CCc3sccc3C2)CCCC1 ZINC000021418939 171304000 /nfs/dbraw/zinc/30/40/00/171304000.db2.gz RHONVDLLRYKMSD-UHFFFAOYSA-N 1 2 289.404 2.059 50 30 CEEALO N#Cc1ccccc1C[NH+]1CCN(Cc2cscn2)CC1 ZINC000071826839 176271873 /nfs/dbraw/zinc/27/18/73/176271873.db2.gz HOUYAWPSJYZOMS-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@H+](C[C@H]2CO2)[C@@H]3CC1 ZINC000012436647 281128868 /nfs/dbraw/zinc/12/88/68/281128868.db2.gz CTEDKPDANDUHQL-BLLLJJGKSA-N 1 2 296.370 2.012 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@@H+](C[C@H]2CO2)[C@@H]3CC1 ZINC000012436647 281128870 /nfs/dbraw/zinc/12/88/70/281128870.db2.gz CTEDKPDANDUHQL-BLLLJJGKSA-N 1 2 296.370 2.012 50 30 CEEALO COCCN(C)c1ccc(/C=C/C(=O)c2ncco2)c[nH+]1 ZINC000585136194 345007199 /nfs/dbraw/zinc/00/71/99/345007199.db2.gz VNJQQOLLPQUNJT-HWKANZROSA-N 1 2 287.319 2.048 50 30 CEEALO C[NH+](C)/C=C/c1c(C#N)nnc2c(-c3ccccc3)cnn21 ZINC000066324777 362861531 /nfs/dbraw/zinc/86/15/31/362861531.db2.gz IDCKAAMJPARHBL-CMDGGOBGSA-N 1 2 290.330 2.195 50 30 CEEALO C[C@@H]1CCN(c2ncccc2C#N)C[C@H]1n1cc[nH+]c1 ZINC000268282361 154143656 /nfs/dbraw/zinc/14/36/56/154143656.db2.gz RRKPWSJNSQJLBN-TZMCWYRMSA-N 1 2 267.336 2.237 50 30 CEEALO C[C@H](Nc1[nH+]cnc2c1cnn2C)c1ccc(C#N)cc1 ZINC000037502132 173238354 /nfs/dbraw/zinc/23/83/54/173238354.db2.gz KXFLJEQFLWTWPG-JTQLQIEISA-N 1 2 278.319 2.408 50 30 CEEALO C=C[C@H](C)NC(=O)N1CC[NH+]([C@@H](C)c2ccccn2)CC1 ZINC000095943326 185037355 /nfs/dbraw/zinc/03/73/55/185037355.db2.gz YDSCVCZRIHNUGG-KBPBESRZSA-N 1 2 288.395 2.044 50 30 CEEALO N#Cc1ccc(C(=O)NCCc2cn3c([nH+]2)CCCC3)cc1 ZINC000032778195 361755625 /nfs/dbraw/zinc/75/56/25/361755625.db2.gz HHTLRWDOMNZQKZ-UHFFFAOYSA-N 1 2 294.358 2.064 50 30 CEEALO N#Cc1cc(F)ccc1C[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000069493444 362974385 /nfs/dbraw/zinc/97/43/85/362974385.db2.gz DYMWWGMGGVFSRG-INIZCTEOSA-N 1 2 299.353 2.344 50 30 CEEALO N#Cc1cc(F)ccc1C[N@H+]1CCCC[C@H]1Cn1cncn1 ZINC000069493444 362974388 /nfs/dbraw/zinc/97/43/88/362974388.db2.gz DYMWWGMGGVFSRG-INIZCTEOSA-N 1 2 299.353 2.344 50 30 CEEALO N#Cc1cc(F)ccc1C[N@H+](CCO)Cc1cccnc1 ZINC000095418527 364368814 /nfs/dbraw/zinc/36/88/14/364368814.db2.gz JCIBJOQJKGUJSX-UHFFFAOYSA-N 1 2 285.322 2.087 50 30 CEEALO N#Cc1cc(F)ccc1C[N@@H+](CCO)Cc1cccnc1 ZINC000095418527 364368820 /nfs/dbraw/zinc/36/88/20/364368820.db2.gz JCIBJOQJKGUJSX-UHFFFAOYSA-N 1 2 285.322 2.087 50 30 CEEALO Cc1nnc([C@H]2C[N@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000246850735 371020565 /nfs/dbraw/zinc/02/05/65/371020565.db2.gz DYMWRQLDYJLVOJ-IAQYHMDHSA-N 1 2 297.362 2.119 50 30 CEEALO Cc1nnc([C@H]2C[N@@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000246850735 371020568 /nfs/dbraw/zinc/02/05/68/371020568.db2.gz DYMWRQLDYJLVOJ-IAQYHMDHSA-N 1 2 297.362 2.119 50 30 CEEALO CCOC(=O)c1sc([NH+]=CN(C)C)c(C#N)c1C ZINC000254871158 371540661 /nfs/dbraw/zinc/54/06/61/371540661.db2.gz OURFEXLLNDJOHA-UHFFFAOYSA-N 1 2 265.338 2.326 50 30 CEEALO C=CC[NH+]1CCN(C(=O)CCCc2ccccc2)CC1 ZINC000020160893 394470567 /nfs/dbraw/zinc/47/05/67/394470567.db2.gz DKXXEKLMOFAVQG-UHFFFAOYSA-N 1 2 272.392 2.340 50 30 CEEALO C=CC1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000253430588 394577874 /nfs/dbraw/zinc/57/78/74/394577874.db2.gz FKQIYTDTLFWBDG-UHFFFAOYSA-N 1 2 258.369 2.479 50 30 CEEALO C=CC1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000253430588 394577878 /nfs/dbraw/zinc/57/78/78/394577878.db2.gz FKQIYTDTLFWBDG-UHFFFAOYSA-N 1 2 258.369 2.479 50 30 CEEALO Cc1cc(N2CCC[C@@](CO)(C(C)C)C2)c(C#N)c[nH+]1 ZINC000520800245 395252932 /nfs/dbraw/zinc/25/29/32/395252932.db2.gz KJNWSGYCBFEGSA-MRXNPFEDSA-N 1 2 273.380 2.497 50 30 CEEALO N#Cc1ccc(CO[NH+]=C(N)c2ccccc2)cc1 ZINC000005869483 170149016 /nfs/dbraw/zinc/14/90/16/170149016.db2.gz FKGQDUCZXQPFCG-UHFFFAOYSA-N 1 2 251.289 2.395 50 30 CEEALO [NH2+]=C(NOC(=O)c1ccco1)c1ccccc1Cl ZINC000006473506 170203766 /nfs/dbraw/zinc/20/37/66/170203766.db2.gz KXAXMDURTOZLKX-UHFFFAOYSA-N 1 2 264.668 2.410 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2c(F)cccc2Cl)CC1 ZINC000012343753 170477633 /nfs/dbraw/zinc/47/76/33/170477633.db2.gz NDZBGEOKWVRSDB-UHFFFAOYSA-N 1 2 282.746 2.423 50 30 CEEALO CCCC[C@H]1C(=O)N(C)CC[N@H+]1Cc1ccccc1C#N ZINC000077459302 177271072 /nfs/dbraw/zinc/27/10/72/177271072.db2.gz RZUKKPZOEFGSMH-INIZCTEOSA-N 1 2 285.391 2.391 50 30 CEEALO CCCC[C@H]1C(=O)N(C)CC[N@@H+]1Cc1ccccc1C#N ZINC000077459302 177271073 /nfs/dbraw/zinc/27/10/73/177271073.db2.gz RZUKKPZOEFGSMH-INIZCTEOSA-N 1 2 285.391 2.391 50 30 CEEALO Cc1[nH]c(=O)c(C#N)cc1-c1ccc2[nH+]ccn2c1 ZINC000038192538 293345961 /nfs/dbraw/zinc/34/59/61/293345961.db2.gz JPAWFIIYTJQOKW-UHFFFAOYSA-N 1 2 250.261 2.282 50 30 in-man CEEALO N#Cc1ccc(OCC[N@@H+]2CCCC[C@@H]2c2nnc[nH]2)cc1 ZINC000121778643 365615423 /nfs/dbraw/zinc/61/54/23/365615423.db2.gz VPEKLNDTADZOMW-OAHLLOKOSA-N 1 2 297.362 2.282 50 30 CEEALO N#Cc1ccc(OCC[N@H+]2CCCC[C@@H]2c2nnc[nH]2)cc1 ZINC000121778643 365615427 /nfs/dbraw/zinc/61/54/27/365615427.db2.gz VPEKLNDTADZOMW-OAHLLOKOSA-N 1 2 297.362 2.282 50 30 CEEALO COc1cccc(OC)c1OC1CC[NH+](CCC#N)CC1 ZINC000065587369 362838624 /nfs/dbraw/zinc/83/86/24/362838624.db2.gz HHIRUAAYVXIPKX-UHFFFAOYSA-N 1 2 290.363 2.461 50 30 CEEALO C=CCn1cc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)c(C)n1 ZINC000670474317 540430455 /nfs/dbraw/zinc/43/04/55/540430455.db2.gz JMJRVAXKIOLFSC-CQSZACIVSA-N 1 2 285.395 2.480 50 30 CEEALO C=CCn1cc(C[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)c(C)n1 ZINC000670474317 540430459 /nfs/dbraw/zinc/43/04/59/540430459.db2.gz JMJRVAXKIOLFSC-CQSZACIVSA-N 1 2 285.395 2.480 50 30 CEEALO N#C[C@H](c1ccccc1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000080906419 363689474 /nfs/dbraw/zinc/68/94/74/363689474.db2.gz XWRAZJSTRFBAFK-GOSISDBHSA-N 1 2 292.386 2.464 50 30 CEEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000000437206 361174973 /nfs/dbraw/zinc/17/49/73/361174973.db2.gz ZPFPAYASEQZDLK-VGOFMYFVSA-N 1 2 271.236 2.002 50 30 CEEALO CCCN1CNC(Nc2nc(C)c3ccc(C)cc3n2)=[NH+]C1 ZINC000019324434 361527539 /nfs/dbraw/zinc/52/75/39/361527539.db2.gz AZJKJCRQVCUIKZ-UHFFFAOYSA-N 1 2 298.394 2.054 50 30 CEEALO N#C[C@H](C(=O)c1ccnc(-n2cc[nH+]c2)c1)c1ccccn1 ZINC000097097865 364447400 /nfs/dbraw/zinc/44/74/00/364447400.db2.gz PNZYZBUKAKUHAU-ZDUSSCGKSA-N 1 2 289.298 2.152 50 30 CEEALO C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccccc1C#N)C2 ZINC000222539719 370255863 /nfs/dbraw/zinc/25/58/63/370255863.db2.gz WJDQBMQLGPCXEO-CYBMUJFWSA-N 1 2 296.374 2.214 50 30 CEEALO C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccccc1C#N)C2 ZINC000222539719 370255868 /nfs/dbraw/zinc/25/58/68/370255868.db2.gz WJDQBMQLGPCXEO-CYBMUJFWSA-N 1 2 296.374 2.214 50 30 CEEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2F)C[C@]2(CCOC2)O1 ZINC000280203630 375129109 /nfs/dbraw/zinc/12/91/09/375129109.db2.gz IETFNRKAKOOXBM-WBMJQRKESA-N 1 2 290.338 2.077 50 30 CEEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2F)C[C@]2(CCOC2)O1 ZINC000280203630 375129113 /nfs/dbraw/zinc/12/91/13/375129113.db2.gz IETFNRKAKOOXBM-WBMJQRKESA-N 1 2 290.338 2.077 50 30 CEEALO C=CC[NH+]1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000020160904 394471178 /nfs/dbraw/zinc/47/11/78/394471178.db2.gz NLDQDPWQYIDQTI-UHFFFAOYSA-N 1 2 294.782 2.049 50 30 CEEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccncc1 ZINC000004170075 169940639 /nfs/dbraw/zinc/94/06/39/169940639.db2.gz DQKWGGNGHBEFJO-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO Cc1cc(C[NH+]2CCN(Cc3ccccc3C#N)CC2)on1 ZINC000022254522 171382619 /nfs/dbraw/zinc/38/26/19/171382619.db2.gz FVUVSGYLFMJICG-UHFFFAOYSA-N 1 2 296.374 2.173 50 30 CEEALO CN(C)c1cc[nH+]c(Nc2ccc(O)cc2)c1C#N ZINC000036382159 361843862 /nfs/dbraw/zinc/84/38/62/361843862.db2.gz WOIJPBCYCOVADS-UHFFFAOYSA-N 1 2 254.293 2.468 50 30 CEEALO N#CCC[C@H](C#N)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000040461066 361993710 /nfs/dbraw/zinc/99/37/10/361993710.db2.gz QIYMHTCEQGWDAU-CQSZACIVSA-N 1 2 286.354 2.391 50 30 CEEALO COCCC(N)=[NH+]OCc1cc(F)cc2cccnc21 ZINC000063508848 362768667 /nfs/dbraw/zinc/76/86/67/362768667.db2.gz QKFCUKDWRKSSPC-UHFFFAOYSA-N 1 2 277.299 2.199 50 30 CEEALO C#CC[N@@H+](CC=C)CC(=O)Nc1cccc(F)c1C ZINC000065395238 362815636 /nfs/dbraw/zinc/81/56/36/362815636.db2.gz ZXZJJXRNQFRGFA-UHFFFAOYSA-N 1 2 260.312 2.194 50 30 CEEALO C#CC[N@H+](CC=C)CC(=O)Nc1cccc(F)c1C ZINC000065395238 362815641 /nfs/dbraw/zinc/81/56/41/362815641.db2.gz ZXZJJXRNQFRGFA-UHFFFAOYSA-N 1 2 260.312 2.194 50 30 CEEALO N#Cc1ccccc1C(=O)N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000072468243 363136840 /nfs/dbraw/zinc/13/68/40/363136840.db2.gz PTBZKXVTYWDPRD-UHFFFAOYSA-N 1 2 280.331 2.301 50 30 CEEALO CCn1cc(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)cc1C#N ZINC000670455451 540417870 /nfs/dbraw/zinc/41/78/70/540417870.db2.gz NAYYXJKQAQZFNY-AWEZNQCLSA-N 1 2 283.379 2.482 50 30 CEEALO Cc1ccccc1O[C@H](C)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004833629 361329121 /nfs/dbraw/zinc/32/91/21/361329121.db2.gz WHVVEVYRHNFBNV-GFCCVEGCSA-N 1 2 299.330 2.021 50 30 CEEALO CC(C)CCNc1c(C#N)c2c(c3nncn31)C[N@H+](C)CC2 ZINC000013689254 361436538 /nfs/dbraw/zinc/43/65/38/361436538.db2.gz WGRWNQWUSJAJPG-UHFFFAOYSA-N 1 2 298.394 2.047 50 30 CEEALO CC(C)CCNc1c(C#N)c2c(c3nncn31)C[N@@H+](C)CC2 ZINC000013689254 361436542 /nfs/dbraw/zinc/43/65/42/361436542.db2.gz WGRWNQWUSJAJPG-UHFFFAOYSA-N 1 2 298.394 2.047 50 30 CEEALO C[C@H]1CC[C@@H](Nc2n[nH]c([NH+]=CN(C)C)n2)C[C@@H]1C ZINC000216698970 370190989 /nfs/dbraw/zinc/19/09/89/370190989.db2.gz ZWHQCCGYZKFVLV-WDLDIGNLSA-N 1 2 264.377 2.263 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000056552753 394561947 /nfs/dbraw/zinc/56/19/47/394561947.db2.gz SJDKKYWABULYKJ-UHFFFAOYSA-N 1 2 293.411 2.343 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000056552753 394561951 /nfs/dbraw/zinc/56/19/51/394561951.db2.gz SJDKKYWABULYKJ-UHFFFAOYSA-N 1 2 293.411 2.343 50 30 CEEALO O=C(NCC/[NH+]=C/c1ccc2c(c1)OCO2)c1ccccc1 ZINC000005870969 170148966 /nfs/dbraw/zinc/14/89/66/170148966.db2.gz CGYWJMFSRQWUTN-WOJGMQOQSA-N 1 2 296.326 2.264 50 30 CEEALO N#Cc1ccccc1CN1CC[NH+](Cc2ccccn2)CC1 ZINC000025762695 171465433 /nfs/dbraw/zinc/46/54/33/171465433.db2.gz MJMACVRVZDTSPK-UHFFFAOYSA-N 1 2 292.386 2.271 50 30 CEEALO Cc1noc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)n1 ZINC000299779750 328298602 /nfs/dbraw/zinc/29/86/02/328298602.db2.gz IKYVGFCWLFMAHW-UHFFFAOYSA-N 1 2 282.347 2.435 50 30 CEEALO CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@@H]2CCC[N@@H+]2C1 ZINC000022064150 623091762 /nfs/dbraw/zinc/09/17/62/623091762.db2.gz PHMWECDSNOTQBF-ZDUSSCGKSA-N 1 2 296.370 2.467 50 30 CEEALO CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@@H]2CCC[N@H+]2C1 ZINC000022064150 623091766 /nfs/dbraw/zinc/09/17/66/623091766.db2.gz PHMWECDSNOTQBF-ZDUSSCGKSA-N 1 2 296.370 2.467 50 30 CEEALO [NH2+]=C(NOC(=O)CCC1CCCC1)c1ccncc1 ZINC000013520009 230371176 /nfs/dbraw/zinc/37/11/76/230371176.db2.gz RSQGYULLFNHRFZ-UHFFFAOYSA-N 1 2 261.325 2.216 50 30 CEEALO N#Cc1ccc(C(=O)N2CC[C@@H](Oc3cc[nH+]cc3)C2)cc1 ZINC000121170249 365530691 /nfs/dbraw/zinc/53/06/91/365530691.db2.gz NHIFYEPEODNGBR-MRXNPFEDSA-N 1 2 293.326 2.247 50 30 CEEALO N#Cc1cccnc1NCCCNc1cccc[nH+]1 ZINC000032935580 361767351 /nfs/dbraw/zinc/76/73/51/361767351.db2.gz MFRMNMIPUKYZJD-UHFFFAOYSA-N 1 2 253.309 2.262 50 30 CEEALO C=CC[NH+]1CCN(C(=O)Nc2ccc(OC)cc2F)CC1 ZINC000096140654 185105470 /nfs/dbraw/zinc/10/54/70/185105470.db2.gz BBPNXFIORKXCIT-UHFFFAOYSA-N 1 2 293.342 2.170 50 30 CEEALO O=C(N[C@@H]1CCN(c2cccc[nH+]2)C1)[C@H]1CCCOCC1 ZINC000329910513 539269465 /nfs/dbraw/zinc/26/94/65/539269465.db2.gz VVZDPGAPIFXBLJ-UONOGXRCSA-N 1 2 289.379 2.434 50 30 CEEALO C=C(C)CN(CC)C(=O)Cc1cn2ccccc2[nH+]1 ZINC000069416611 362967306 /nfs/dbraw/zinc/96/73/06/362967306.db2.gz AEEBAGFOOLDZFQ-UHFFFAOYSA-N 1 2 257.337 2.301 50 30 CEEALO CC(C)(C)OC(=O)NCC/[NH+]=C/c1ccc(O)cc1 ZINC000003078893 361262343 /nfs/dbraw/zinc/26/23/43/361262343.db2.gz KBVSISIMHDWSJR-XNTDXEJSSA-N 1 2 264.325 2.336 50 30 CEEALO NC(CSc1ccccn1)=[NH+]Nc1cccc(F)n1 ZINC000004051819 361299135 /nfs/dbraw/zinc/29/91/35/361299135.db2.gz RPQLICKVSCQOIU-UHFFFAOYSA-N 1 2 277.328 2.092 50 30 CEEALO Cc1cc(C)cc(C(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000018161861 361515363 /nfs/dbraw/zinc/51/53/63/361515363.db2.gz PAEAWIGKDAFTPQ-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO C=CCNC(=S)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000020028502 361574637 /nfs/dbraw/zinc/57/46/37/361574637.db2.gz GBKQYYHKSAGESX-UHFFFAOYSA-N 1 2 293.411 2.004 50 30 CEEALO O=C1c2ccccc2C(=O)C1=CN1CC[C@@H]2CCC[N@@H+]2C1 ZINC000027062780 361648460 /nfs/dbraw/zinc/64/84/60/361648460.db2.gz NPQVVUCLCIHLRP-LBPRGKRZSA-N 1 2 282.343 2.077 50 30 CEEALO O=C1c2ccccc2C(=O)C1=CN1CC[C@@H]2CCC[N@H+]2C1 ZINC000027062780 361648465 /nfs/dbraw/zinc/64/84/65/361648465.db2.gz NPQVVUCLCIHLRP-LBPRGKRZSA-N 1 2 282.343 2.077 50 30 CEEALO Cc1nc([C@H]2CCC[N@@H+]2CCOc2ccc(C#N)cc2)no1 ZINC000084280981 363806831 /nfs/dbraw/zinc/80/68/31/363806831.db2.gz VYFHWCSCZSKQSY-OAHLLOKOSA-N 1 2 298.346 2.466 50 30 CEEALO Cc1nc([C@H]2CCC[N@H+]2CCOc2ccc(C#N)cc2)no1 ZINC000084280981 363806834 /nfs/dbraw/zinc/80/68/34/363806834.db2.gz VYFHWCSCZSKQSY-OAHLLOKOSA-N 1 2 298.346 2.466 50 30 CEEALO C=C(Cl)C[N@@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000089893907 364013551 /nfs/dbraw/zinc/01/35/51/364013551.db2.gz UXEPITPFOUVBAN-CYBMUJFWSA-N 1 2 264.756 2.302 50 30 CEEALO C=C(Cl)C[N@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000089893907 364013555 /nfs/dbraw/zinc/01/35/55/364013555.db2.gz UXEPITPFOUVBAN-CYBMUJFWSA-N 1 2 264.756 2.302 50 30 CEEALO N#Cc1ccc(N2CC[C@@H](CNc3cccc[nH+]3)C2)nc1 ZINC000097200879 364475437 /nfs/dbraw/zinc/47/54/37/364475437.db2.gz JLGMBUVTDLBIDJ-AWEZNQCLSA-N 1 2 279.347 2.287 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@@H](C#N)[C@@H](O)c1ccncc1 ZINC000106163392 364704592 /nfs/dbraw/zinc/70/45/92/364704592.db2.gz IBJIRSZCRQDBDS-SJORKVTESA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@@H](C#N)[C@@H](O)c1ccncc1 ZINC000106163392 364704597 /nfs/dbraw/zinc/70/45/97/364704597.db2.gz IBJIRSZCRQDBDS-SJORKVTESA-N 1 2 281.359 2.387 50 30 CEEALO Cn1c[nH+]cc1CC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000585125679 367181763 /nfs/dbraw/zinc/18/17/63/367181763.db2.gz AYBUWWOCVAVGLC-UHFFFAOYSA-N 1 2 286.310 2.049 50 30 CEEALO Cc1cn2c([nH+]1)[C@H](CNC(=O)c1cc(C#N)oc1C)CCC2 ZINC000253432600 371522633 /nfs/dbraw/zinc/52/26/33/371522633.db2.gz LONBXCVWTMSMQC-LBPRGKRZSA-N 1 2 298.346 2.272 50 30 CEEALO Cc1nc(N2CCC(C#N)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426525857 256860316 /nfs/dbraw/zinc/86/03/16/256860316.db2.gz IAXCKENDVAFUEC-CYBMUJFWSA-N 1 2 272.352 2.029 50 30 CEEALO Cc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)c(C)c1 ZINC000005014263 170055655 /nfs/dbraw/zinc/05/56/55/170055655.db2.gz KKLWKGLHLWOPRB-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO CCc1nnc(NC(=O)C[N@@H+]2CCC[C@@H](C)C2)s1 ZINC000020213809 171076568 /nfs/dbraw/zinc/07/65/68/171076568.db2.gz JEOLKHDVBGAWGC-SECBINFHSA-N 1 2 268.386 2.420 50 30 CEEALO CCc1nnc(NC(=O)C[N@H+]2CCC[C@@H](C)C2)s1 ZINC000020213809 171076570 /nfs/dbraw/zinc/07/65/70/171076570.db2.gz JEOLKHDVBGAWGC-SECBINFHSA-N 1 2 268.386 2.420 50 30 CEEALO CC1=CC(=O)C(=CNc2ccc([NH+](C)C)cc2)C(=O)O1 ZINC000100254305 528095619 /nfs/dbraw/zinc/09/56/19/528095619.db2.gz KQWSTGYWKHNLLQ-LCYFTJDESA-N 1 2 272.304 2.078 50 30 CEEALO C=C[C@H](C)NC(=O)N1CC[NH+]([C@H](C)c2ccccn2)CC1 ZINC000095943328 185037294 /nfs/dbraw/zinc/03/72/94/185037294.db2.gz YDSCVCZRIHNUGG-UONOGXRCSA-N 1 2 288.395 2.044 50 30 CEEALO CC(C)Cc1noc(C[NH+]2CCC(C)(C#N)CC2)n1 ZINC000096002340 185061623 /nfs/dbraw/zinc/06/16/23/185061623.db2.gz HXEDQRHDUFXVPK-UHFFFAOYSA-N 1 2 262.357 2.394 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@H+](C[C@@H]2CO2)[C@H]3CC1 ZINC000057050868 362570674 /nfs/dbraw/zinc/57/06/74/362570674.db2.gz CTEDKPDANDUHQL-WBMJQRKESA-N 1 2 296.370 2.012 50 30 CEEALO Cc1ccc2c(c1)c(=O)c1c3n2CC[N@@H+](C[C@@H]2CO2)[C@H]3CC1 ZINC000057050868 362570677 /nfs/dbraw/zinc/57/06/77/362570677.db2.gz CTEDKPDANDUHQL-WBMJQRKESA-N 1 2 296.370 2.012 50 30 CEEALO C=CCOc1ccccc1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197639 185559680 /nfs/dbraw/zinc/55/96/80/185559680.db2.gz XXLQITYNFCNEFY-ZDUSSCGKSA-N 1 2 297.358 2.193 50 30 CEEALO Cc1ccc(C[NH+]2C[C@@H](C)S(=O)[C@H](C)C2)cc1C#N ZINC000599391676 346512820 /nfs/dbraw/zinc/51/28/20/346512820.db2.gz PTICJNNJSVDBOE-CHWSQXEVSA-N 1 2 276.405 2.208 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccc(F)cc1F ZINC000065554274 362835686 /nfs/dbraw/zinc/83/56/86/362835686.db2.gz DZUYJLNEPZBPHR-SNVBAGLBSA-N 1 2 268.307 2.087 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccc(F)cc1F ZINC000065554274 362835694 /nfs/dbraw/zinc/83/56/94/362835694.db2.gz DZUYJLNEPZBPHR-SNVBAGLBSA-N 1 2 268.307 2.087 50 30 CEEALO N#Cc1ccc(N2CCc3c([nH+]cn3C3CC3)C2)nc1 ZINC000069368585 362963075 /nfs/dbraw/zinc/96/30/75/362963075.db2.gz WYHBMOZFRRAAFK-UHFFFAOYSA-N 1 2 265.320 2.047 50 30 CEEALO Cc1ccccc1O[C@@H](C)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004833626 361329397 /nfs/dbraw/zinc/32/93/97/361329397.db2.gz WHVVEVYRHNFBNV-LBPRGKRZSA-N 1 2 299.330 2.021 50 30 CEEALO Cc1ccc(NC(=[NH2+])Nc2nc(C)c(C)c(=O)[nH]2)c(C)c1 ZINC000013551441 361431614 /nfs/dbraw/zinc/43/16/14/361431614.db2.gz HFOITOKCFJXOCI-UHFFFAOYSA-N 1 2 285.351 2.062 50 30 CEEALO Cc1cc(C)c(C)c(OCC#CC[NH+]2CCOCC2)c1 ZINC000016624297 361494256 /nfs/dbraw/zinc/49/42/56/361494256.db2.gz MAQOFLOJZHGESX-UHFFFAOYSA-N 1 2 273.376 2.326 50 30 CEEALO C=CCn1c(=[NH2+])n(C[C@@H](O)c2ccco2)c2ccccc21 ZINC000019790018 361554910 /nfs/dbraw/zinc/55/49/10/361554910.db2.gz NCSHWNMWZPLFNG-CQSZACIVSA-N 1 2 283.331 2.435 50 30 CEEALO N#Cc1nccnc1Nc1ccc(N2CCCC2)[nH+]c1 ZINC000095397031 364357693 /nfs/dbraw/zinc/35/76/93/364357693.db2.gz HTYWEYMLZBTRNO-UHFFFAOYSA-N 1 2 266.308 2.087 50 30 CEEALO C#CCCCOc1ccc[nH+]c1N1CCCO[C@H](C)C1 ZINC000408518472 375507020 /nfs/dbraw/zinc/50/70/20/375507020.db2.gz JODSCWRSXURPTG-CQSZACIVSA-N 1 2 274.364 2.489 50 30 CEEALO C=CCn1cc(C[N@H+](C)Cc2[nH]nc3c2CCC3)c(C)n1 ZINC000055282936 394561375 /nfs/dbraw/zinc/56/13/75/394561375.db2.gz UNZLOFHYBIKVOV-UHFFFAOYSA-N 1 2 285.395 2.221 50 30 CEEALO C=CCn1cc(C[N@@H+](C)Cc2[nH]nc3c2CCC3)c(C)n1 ZINC000055282936 394561378 /nfs/dbraw/zinc/56/13/78/394561378.db2.gz UNZLOFHYBIKVOV-UHFFFAOYSA-N 1 2 285.395 2.221 50 30 CEEALO Cn1cc([C@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)cn1 ZINC000071876869 394589901 /nfs/dbraw/zinc/58/99/01/394589901.db2.gz YXPIMYRKGUDXMG-GXTWGEPZSA-N 1 2 257.341 2.001 50 30 CEEALO Cn1cc([C@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)cn1 ZINC000071876869 394589908 /nfs/dbraw/zinc/58/99/08/394589908.db2.gz YXPIMYRKGUDXMG-GXTWGEPZSA-N 1 2 257.341 2.001 50 30 CEEALO C=C(C)C[N@H+]1Cc2c(OC)ccc(OC)c2[C@H](O)C1 ZINC000040474035 174282315 /nfs/dbraw/zinc/28/23/15/174282315.db2.gz CYEKDEKEJRKZJU-GFCCVEGCSA-N 1 2 263.337 2.129 50 30 CEEALO C=C(C)C[N@@H+]1Cc2c(OC)ccc(OC)c2[C@H](O)C1 ZINC000040474035 174282317 /nfs/dbraw/zinc/28/23/17/174282317.db2.gz CYEKDEKEJRKZJU-GFCCVEGCSA-N 1 2 263.337 2.129 50 30 CEEALO N#Cc1c(NC(=O)C[NH+]2CCCC2)sc2c1CCC2 ZINC000007786276 230370251 /nfs/dbraw/zinc/37/02/51/230370251.db2.gz QKEXDSTUIHFXSF-UHFFFAOYSA-N 1 2 275.377 2.143 50 30 CEEALO Cn1cc(C[N@H+](C)Cc2ccc(C#N)cc2F)cn1 ZINC000095946891 185038093 /nfs/dbraw/zinc/03/80/93/185038093.db2.gz CXRRMZFEXNAEJA-UHFFFAOYSA-N 1 2 258.300 2.063 50 30 CEEALO Cn1cc(C[N@@H+](C)Cc2ccc(C#N)cc2F)cn1 ZINC000095946891 185038094 /nfs/dbraw/zinc/03/80/94/185038094.db2.gz CXRRMZFEXNAEJA-UHFFFAOYSA-N 1 2 258.300 2.063 50 30 CEEALO CCC(CC)C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000004804110 343352981 /nfs/dbraw/zinc/35/29/81/343352981.db2.gz OUUAZWDSXIHLDP-UHFFFAOYSA-N 1 2 279.296 2.195 50 30 CEEALO Cn1cnc2c1CC[N@H+](CCCOc1ccc(C#N)cc1)C2 ZINC000069490273 362972967 /nfs/dbraw/zinc/97/29/67/362972967.db2.gz DFRIXDQEKZUQPU-UHFFFAOYSA-N 1 2 296.374 2.119 50 30 CEEALO Cn1cnc2c1CC[N@@H+](CCCOc1ccc(C#N)cc1)C2 ZINC000069490273 362972972 /nfs/dbraw/zinc/97/29/72/362972972.db2.gz DFRIXDQEKZUQPU-UHFFFAOYSA-N 1 2 296.374 2.119 50 30 CEEALO Cn1c[nH+]c2c1CCN(CCCOc1ccc(C#N)cc1)C2 ZINC000069490273 362972979 /nfs/dbraw/zinc/97/29/79/362972979.db2.gz DFRIXDQEKZUQPU-UHFFFAOYSA-N 1 2 296.374 2.119 50 30 CEEALO CCN(CC#N)Cc1cn2cc(Br)ccc2[nH+]1 ZINC000069898045 363012298 /nfs/dbraw/zinc/01/22/98/363012298.db2.gz OLJMLINNJLUBPW-UHFFFAOYSA-N 1 2 293.168 2.442 50 30 CEEALO C=CCn1c(C)nn(C[NH+]2CCC(COC)CC2)c1=S ZINC000079002267 363563704 /nfs/dbraw/zinc/56/37/04/363563704.db2.gz SWOWTJBFNXPJOP-UHFFFAOYSA-N 1 2 296.440 2.224 50 30 CEEALO CC#CC[NH2+][C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 ZINC000089914017 364015773 /nfs/dbraw/zinc/01/57/73/364015773.db2.gz QTQPGFDCRODBAO-CYBMUJFWSA-N 1 2 284.281 2.019 50 30 CEEALO N#Cc1csc(C[NH+]2CCN(Cc3ccncc3)CC2)c1 ZINC000097376986 364496588 /nfs/dbraw/zinc/49/65/88/364496588.db2.gz WLEWUZRPXMWYNW-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO N#Cc1csc(CN2CC[NH+](Cc3ccncc3)CC2)c1 ZINC000097376986 364496596 /nfs/dbraw/zinc/49/65/96/364496596.db2.gz WLEWUZRPXMWYNW-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO Cc1[nH]c2ccc(CNC(=O)c3ccc(C#N)nc3)cc2[nH+]1 ZINC000220466349 370233946 /nfs/dbraw/zinc/23/39/46/370233946.db2.gz AHJAUJACATZLRQ-UHFFFAOYSA-N 1 2 291.314 2.068 50 30 CEEALO Cc1[nH]c2cc(CNC(=O)c3ccc(C#N)nc3)ccc2[nH+]1 ZINC000220466349 370233953 /nfs/dbraw/zinc/23/39/53/370233953.db2.gz AHJAUJACATZLRQ-UHFFFAOYSA-N 1 2 291.314 2.068 50 30 CEEALO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(C(=O)C(F)F)CC1 ZINC000408514889 375504746 /nfs/dbraw/zinc/50/47/46/375504746.db2.gz IPDKFGCPSXQGHX-LLVKDONJSA-N 1 2 293.317 2.029 50 30 CEEALO C=CCNC(=O)C[N@@H+](C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1 ZINC000244883999 131084668 /nfs/dbraw/zinc/08/46/68/131084668.db2.gz YDHFQEMDLYCMBY-ZDUSSCGKSA-N 1 2 298.390 2.372 50 30 CEEALO C=CCNC(=O)C[N@H+](C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1 ZINC000244883999 131084670 /nfs/dbraw/zinc/08/46/70/131084670.db2.gz YDHFQEMDLYCMBY-ZDUSSCGKSA-N 1 2 298.390 2.372 50 30 CEEALO C=CCOc1ccc(C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000004945313 394456534 /nfs/dbraw/zinc/45/65/34/394456534.db2.gz YNFXFKWNQAGWMH-UHFFFAOYSA-N 1 2 285.347 2.268 50 30 CEEALO N#Cc1cc(-n2cc[nH+]c2)nc2ccc([N+](=O)[O-])cc12 ZINC000134872561 394959870 /nfs/dbraw/zinc/95/98/70/394959870.db2.gz XSTOQXAXQGOFOH-UHFFFAOYSA-N 1 2 265.232 2.200 50 30 CEEALO C=C(Cl)C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000044871567 400150157 /nfs/dbraw/zinc/15/01/57/400150157.db2.gz SNRNQJDCGOESAX-UHFFFAOYSA-N 1 2 252.745 2.267 50 30 CEEALO Cc1ccc(C)c(C(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000013957762 260076930 /nfs/dbraw/zinc/07/69/30/260076930.db2.gz YKCSPIPDJNFQJS-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO COc1c(C)c[nH+]c(CN(C)c2nccnc2C#N)c1C ZINC000169975415 574508363 /nfs/dbraw/zinc/50/83/63/574508363.db2.gz QZMPDKQTRJLGCQ-UHFFFAOYSA-N 1 2 283.335 2.005 50 30 CEEALO N#Cc1ccccc1CN1CC[NH+](Cc2cccnc2)CC1 ZINC000095977244 185051679 /nfs/dbraw/zinc/05/16/79/185051679.db2.gz ZEUWFHUJLFGUOX-UHFFFAOYSA-N 1 2 292.386 2.271 50 30 CEEALO C=CCNC(=O)NCCNc1ccc2ccccc2[nH+]1 ZINC000058167387 362611218 /nfs/dbraw/zinc/61/12/18/362611218.db2.gz ZDGYKJXYSBJKEC-UHFFFAOYSA-N 1 2 270.336 2.132 50 30 CEEALO Cc1[nH]c(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)cc1C#N ZINC000670473269 540429541 /nfs/dbraw/zinc/42/95/41/540429541.db2.gz NKVQAEQRPXAQTE-GFCCVEGCSA-N 1 2 269.352 2.298 50 30 CEEALO Cc1[nH]c(C[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)cc1C#N ZINC000670473269 540429543 /nfs/dbraw/zinc/42/95/43/540429543.db2.gz NKVQAEQRPXAQTE-GFCCVEGCSA-N 1 2 269.352 2.298 50 30 CEEALO C[N@H+](CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F ZINC000025816847 361632935 /nfs/dbraw/zinc/63/29/35/361632935.db2.gz ZFRCTJGVXNTMRC-UHFFFAOYSA-N 1 2 277.343 2.044 50 30 CEEALO C[N@@H+](CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F ZINC000025816847 361632941 /nfs/dbraw/zinc/63/29/41/361632941.db2.gz ZFRCTJGVXNTMRC-UHFFFAOYSA-N 1 2 277.343 2.044 50 30 CEEALO Cn1ccnc1C[N@H+](Cc1cccc(C#N)c1)C1CC1 ZINC000215373748 370175489 /nfs/dbraw/zinc/17/54/89/370175489.db2.gz NIMQUDOZTIIJGY-UHFFFAOYSA-N 1 2 266.348 2.456 50 30 CEEALO Cn1ccnc1C[N@@H+](Cc1cccc(C#N)c1)C1CC1 ZINC000215373748 370175494 /nfs/dbraw/zinc/17/54/94/370175494.db2.gz NIMQUDOZTIIJGY-UHFFFAOYSA-N 1 2 266.348 2.456 50 30 CEEALO Cn1cc[nH+]c1CN(Cc1cccc(C#N)c1)C1CC1 ZINC000215373748 370175500 /nfs/dbraw/zinc/17/55/00/370175500.db2.gz NIMQUDOZTIIJGY-UHFFFAOYSA-N 1 2 266.348 2.456 50 30 CEEALO C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccccc1C#N)C2 ZINC000222539804 370255771 /nfs/dbraw/zinc/25/57/71/370255771.db2.gz WJDQBMQLGPCXEO-ZDUSSCGKSA-N 1 2 296.374 2.214 50 30 CEEALO C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccccc1C#N)C2 ZINC000222539804 370255777 /nfs/dbraw/zinc/25/57/77/370255777.db2.gz WJDQBMQLGPCXEO-ZDUSSCGKSA-N 1 2 296.374 2.214 50 30 CEEALO Cc1ccc(C(=O)NCC#N)cc1Oc1cc[nH+]cc1 ZINC000072285790 394598479 /nfs/dbraw/zinc/59/84/79/394598479.db2.gz XITMCCUBDJGDED-UHFFFAOYSA-N 1 2 267.288 2.436 50 30 CEEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1ccccc1OC ZINC000048253539 400191582 /nfs/dbraw/zinc/19/15/82/400191582.db2.gz VFJQYWCLPIIQOZ-AWEZNQCLSA-N 1 2 272.348 2.121 50 30 CEEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1ccccc1OC ZINC000048253539 400191586 /nfs/dbraw/zinc/19/15/86/400191586.db2.gz VFJQYWCLPIIQOZ-AWEZNQCLSA-N 1 2 272.348 2.121 50 30 CEEALO CN(C)/C=[NH+]\c1ccc2nnc(-c3ccccc3)n2n1 ZINC000004698673 170000794 /nfs/dbraw/zinc/00/07/94/170000794.db2.gz FNIBNQPAAQVWRU-GDNBJRDFSA-N 1 2 266.308 2.013 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000020160967 171040646 /nfs/dbraw/zinc/04/06/46/171040646.db2.gz QOYTZCFPRVFLBS-UHFFFAOYSA-N 1 2 264.756 2.284 50 30 CEEALO CC(C)c1ccc(/C=[NH+]/[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000006307389 278021485 /nfs/dbraw/zinc/02/14/85/278021485.db2.gz ZUFJTCZSKWXKMD-UWZYDCLUSA-N 1 2 265.378 2.416 50 30 CEEALO C[C@H](Cc1ccco1)Nc1[nH+]cnc2c1cnn2CCC#N ZINC000097199858 230386467 /nfs/dbraw/zinc/38/64/67/230386467.db2.gz WUFHTBJYQPFLLW-LLVKDONJSA-N 1 2 296.334 2.376 50 30 CEEALO N#Cc1c(F)cccc1N1CC[NH+](Cc2ccncc2)CC1 ZINC000071837407 363117038 /nfs/dbraw/zinc/11/70/38/363117038.db2.gz WSAHBJVFNXWJCN-UHFFFAOYSA-N 1 2 296.349 2.415 50 30 CEEALO C#CC[N@@H+](CCS(=O)(=O)CC)[C@@H]1CCc2ccccc21 ZINC000075141015 363444350 /nfs/dbraw/zinc/44/43/50/363444350.db2.gz OHWFPSSNLCORSE-MRXNPFEDSA-N 1 2 291.416 2.044 50 30 CEEALO C#CC[N@H+](CCS(=O)(=O)CC)[C@@H]1CCc2ccccc21 ZINC000075141015 363444352 /nfs/dbraw/zinc/44/43/52/363444352.db2.gz OHWFPSSNLCORSE-MRXNPFEDSA-N 1 2 291.416 2.044 50 30 CEEALO C[C@H]1CCCC[N@@H+]1CC(=O)Nc1sccc1C#N ZINC000003349916 361276333 /nfs/dbraw/zinc/27/63/33/361276333.db2.gz FCZPEPXMDNQPQQ-JTQLQIEISA-N 1 2 263.366 2.433 50 30 CEEALO C[C@H]1CCCC[N@H+]1CC(=O)Nc1sccc1C#N ZINC000003349916 361276334 /nfs/dbraw/zinc/27/63/34/361276334.db2.gz FCZPEPXMDNQPQQ-JTQLQIEISA-N 1 2 263.366 2.433 50 30 CEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000012799044 361400691 /nfs/dbraw/zinc/40/06/91/361400691.db2.gz QSWMATFZZZPCFW-KRWDZBQOSA-N 1 2 285.391 2.099 50 30 CEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCc2ccccc2C1 ZINC000012799044 361400693 /nfs/dbraw/zinc/40/06/93/361400693.db2.gz QSWMATFZZZPCFW-KRWDZBQOSA-N 1 2 285.391 2.099 50 30 CEEALO CC(C)(C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000012920421 361409263 /nfs/dbraw/zinc/40/92/63/361409263.db2.gz MQGTZCMJARYSGN-UHFFFAOYSA-N 1 2 285.391 2.249 50 30 CEEALO N#Cc1ccc(CN2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000023467138 361599585 /nfs/dbraw/zinc/59/95/85/361599585.db2.gz BYGPKQWXBXMNRX-UHFFFAOYSA-N 1 2 281.359 2.469 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(Cc3ccco3)CC2)cc1 ZINC000023467138 361599589 /nfs/dbraw/zinc/59/95/89/361599589.db2.gz BYGPKQWXBXMNRX-UHFFFAOYSA-N 1 2 281.359 2.469 50 30 CEEALO CNc1ccc(Nc2nccc(C#N)c2[N+](=O)[O-])c[nH+]1 ZINC000089396069 363960428 /nfs/dbraw/zinc/96/04/28/363960428.db2.gz JZUMPTRGMICLDA-UHFFFAOYSA-N 1 2 270.252 2.042 50 30 CEEALO C#CC[NH+]1CCN([C@@H](C)c2ncc(C(C)(C)C)o2)CC1 ZINC000089945875 364021475 /nfs/dbraw/zinc/02/14/75/364021475.db2.gz WKNSOIZCTRYGJC-ZDUSSCGKSA-N 1 2 275.396 2.284 50 30 CEEALO CCOc1ccc(C[N@@H+]2CCC[C@@H](C#N)C2)cc1CO ZINC000097602177 364511308 /nfs/dbraw/zinc/51/13/08/364511308.db2.gz CSFPOTRBNZXYAW-AWEZNQCLSA-N 1 2 274.364 2.313 50 30 CEEALO CCOc1ccc(C[N@H+]2CCC[C@@H](C#N)C2)cc1CO ZINC000097602177 364511310 /nfs/dbraw/zinc/51/13/10/364511310.db2.gz CSFPOTRBNZXYAW-AWEZNQCLSA-N 1 2 274.364 2.313 50 30 CEEALO C[N@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccco1 ZINC000008198471 170323931 /nfs/dbraw/zinc/32/39/31/170323931.db2.gz LBWVLLSRAXNUQM-UHFFFAOYSA-N 1 2 269.304 2.222 50 30 CEEALO C[N@@H+](CC(=O)Nc1cccc(C#N)c1)Cc1ccco1 ZINC000008198471 170323932 /nfs/dbraw/zinc/32/39/32/170323932.db2.gz LBWVLLSRAXNUQM-UHFFFAOYSA-N 1 2 269.304 2.222 50 30 CEEALO COc1cc[nH+]cc1NC(=O)CNc1ccc(C#N)cc1 ZINC000071862936 176280576 /nfs/dbraw/zinc/28/05/76/176280576.db2.gz REKPBLAOHLYMLL-UHFFFAOYSA-N 1 2 282.303 2.012 50 30 CEEALO C[C@@H](Cc1ccco1)Nc1[nH+]cnc2c1cnn2CCC#N ZINC000097199857 534255294 /nfs/dbraw/zinc/25/52/94/534255294.db2.gz WUFHTBJYQPFLLW-NSHDSACASA-N 1 2 296.334 2.376 50 30 CEEALO C=CCNc1nc(N2CCOCC2)[nH+]c2ccccc21 ZINC000041150755 362023085 /nfs/dbraw/zinc/02/30/85/362023085.db2.gz HFANJNHSSBQHPS-UHFFFAOYSA-N 1 2 270.336 2.064 50 30 CEEALO CCCCNC(=[NH2+])NC(=O)c1cc(Cl)ccc1OC ZINC000071775460 343801372 /nfs/dbraw/zinc/80/13/72/343801372.db2.gz HZDZDNIZEFPDEF-UHFFFAOYSA-N 1 2 283.759 2.193 50 30 CEEALO N#CCN1CC[NH+](Cc2cccc(C(F)(F)F)c2)CC1 ZINC000053400632 362492044 /nfs/dbraw/zinc/49/20/44/362492044.db2.gz UWWCDQBEIGGZEI-UHFFFAOYSA-N 1 2 283.297 2.347 50 30 CEEALO C=C(Cl)C[N@@H+](CC(N)=O)[C@@H]1CCc2ccccc21 ZINC000069583330 362982579 /nfs/dbraw/zinc/98/25/79/362982579.db2.gz JIAHBGFAIXOIAV-CYBMUJFWSA-N 1 2 264.756 2.214 50 30 CEEALO C=C(Cl)C[N@H+](CC(N)=O)[C@@H]1CCc2ccccc21 ZINC000069583330 362982581 /nfs/dbraw/zinc/98/25/81/362982581.db2.gz JIAHBGFAIXOIAV-CYBMUJFWSA-N 1 2 264.756 2.214 50 30 CEEALO Cc1ccn2c(CN(CCC#N)CCC#N)c[nH+]c2c1 ZINC000152848536 188048176 /nfs/dbraw/zinc/04/81/76/188048176.db2.gz VHFHREJVKBZKRB-UHFFFAOYSA-N 1 2 267.336 2.272 50 30 CEEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004685152 361326769 /nfs/dbraw/zinc/32/67/69/361326769.db2.gz UTUIGBPCHMCXII-UHFFFAOYSA-N 1 2 299.286 2.381 50 30 CEEALO CN(Cc1ccc(N)[nH+]c1)c1cc(C#N)ccc1[N+](=O)[O-] ZINC000195572336 370144005 /nfs/dbraw/zinc/14/40/05/370144005.db2.gz MZKPILRWLJXPCR-UHFFFAOYSA-N 1 2 283.291 2.080 50 30 CEEALO N#Cc1ccccc1C(=O)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000219271804 370222630 /nfs/dbraw/zinc/22/26/30/370222630.db2.gz ZSMGEOZZIMPZON-CQSZACIVSA-N 1 2 294.358 2.307 50 30 CEEALO C=CCn1nnnc1SCc1[nH+]cc(C)c(OC)c1C ZINC000071905497 394590560 /nfs/dbraw/zinc/59/05/60/394590560.db2.gz AZHGUNXKBAAHIO-UHFFFAOYSA-N 1 2 291.380 2.172 50 30 CEEALO C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1CCCC#N ZINC000071890259 394590563 /nfs/dbraw/zinc/59/05/63/394590563.db2.gz JQEAURQERLVZCI-LBPRGKRZSA-N 1 2 267.373 2.231 50 30 CEEALO C[C@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1CCCC#N ZINC000071890259 394590565 /nfs/dbraw/zinc/59/05/65/394590565.db2.gz JQEAURQERLVZCI-LBPRGKRZSA-N 1 2 267.373 2.231 50 30 CEEALO C=CCN1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1 ZINC000048343586 400193866 /nfs/dbraw/zinc/19/38/66/400193866.db2.gz FKGXJPCBBMUSLC-UHFFFAOYSA-N 1 2 276.380 2.007 50 30 CEEALO C=C(C)[C@H]1CC[C@@](C)([NH+]2CCOCC2)/C(=N/O)C1 ZINC000025173224 277800280 /nfs/dbraw/zinc/80/02/80/277800280.db2.gz LADFPSWRESZXCA-XMQMHNDASA-N 1 2 252.358 2.284 50 30 CEEALO Cc1cccc(NC=C2C(=O)Oc3ccccc3C2=O)[nH+]1 ZINC000100835205 281223439 /nfs/dbraw/zinc/22/34/39/281223439.db2.gz HTRFJOZRLMWJPM-XFXZXTDPSA-N 1 2 280.283 2.488 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2cccc(OCCC)c2)CC1 ZINC000055060287 518864291 /nfs/dbraw/zinc/86/42/91/518864291.db2.gz VFEHDCZZLVAUKH-UHFFFAOYSA-N 1 2 288.391 2.419 50 30 CEEALO C[N@H+](C[C@@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 ZINC000106819613 186137815 /nfs/dbraw/zinc/13/78/15/186137815.db2.gz SIDVVADAXWXGBL-ZIAGYGMSSA-N 1 2 285.347 2.202 50 30 CEEALO C[N@@H+](C[C@@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 ZINC000106819613 186137817 /nfs/dbraw/zinc/13/78/17/186137817.db2.gz SIDVVADAXWXGBL-ZIAGYGMSSA-N 1 2 285.347 2.202 50 30 CEEALO CC(C)C[C@@H](C#N)NC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000069562321 362979614 /nfs/dbraw/zinc/97/96/14/362979614.db2.gz OWSRANUZCFUJEQ-ZDUSSCGKSA-N 1 2 291.420 2.161 50 30 CEEALO CC(C)C[C@@H](C#N)NC(=O)C[N@H+]1CCc2sccc2C1 ZINC000069562321 362979621 /nfs/dbraw/zinc/97/96/21/362979621.db2.gz OWSRANUZCFUJEQ-ZDUSSCGKSA-N 1 2 291.420 2.161 50 30 CEEALO CC(C)CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000012876663 361405519 /nfs/dbraw/zinc/40/55/19/361405519.db2.gz ZYASKVSFTZTRGY-UHFFFAOYSA-N 1 2 285.391 2.249 50 30 CEEALO COc1cc(C=NNC2=[NH+]CCCCC2)ccc1O ZINC000013301897 361425465 /nfs/dbraw/zinc/42/54/65/361425465.db2.gz UNEWCHFHUGIQLH-MHWRWJLKSA-N 1 2 261.325 2.297 50 30 CEEALO COc1ccc(/[NH+]=C(\SC)N2CCOCC2)cc1 ZINC000013464623 361428022 /nfs/dbraw/zinc/42/80/22/361428022.db2.gz ADWYXMRFPLOTPV-YPKPFQOOSA-N 1 2 266.366 2.378 50 30 CEEALO CN(CCO)c1ccc(NCc2cc(C#N)cs2)[nH+]c1 ZINC000095448685 364382881 /nfs/dbraw/zinc/38/28/81/364382881.db2.gz XFKLTQXCHJQQAO-UHFFFAOYSA-N 1 2 288.376 2.055 50 30 CEEALO Cc1[nH+]c2n(c1C)CCN(Cc1cccc(C#N)c1)C2 ZINC000097201163 364475722 /nfs/dbraw/zinc/47/57/22/364475722.db2.gz MRUSNNOBIBVGLS-UHFFFAOYSA-N 1 2 266.348 2.387 50 30 CEEALO N#CCCn1ncc2c1nc[nH+]c2NCc1cccs1 ZINC000097200230 364476095 /nfs/dbraw/zinc/47/60/95/364476095.db2.gz BJJZPYBQJJQNAY-UHFFFAOYSA-N 1 2 284.348 2.414 50 30 CEEALO C#CCCCOc1ccc[nH+]c1N1CCC(OC)CC1 ZINC000408518578 375507058 /nfs/dbraw/zinc/50/70/58/375507058.db2.gz OQMXHYOOYOYGAH-UHFFFAOYSA-N 1 2 274.364 2.489 50 30 CEEALO C=C(C)[C@@H]1CC[C@@](C)([NH+]2CCOCC2)/C(=N/O)C1 ZINC000025173217 394476425 /nfs/dbraw/zinc/47/64/25/394476425.db2.gz LADFPSWRESZXCA-QVAJCFKASA-N 1 2 252.358 2.284 50 30 CEEALO C=C(C)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000039990611 174181546 /nfs/dbraw/zinc/18/15/46/174181546.db2.gz KXWDMSWWGCYRRV-UHFFFAOYSA-N 1 2 255.365 2.252 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1ccccc1Cl ZINC000044874209 175269055 /nfs/dbraw/zinc/26/90/55/175269055.db2.gz WRVVENGXHSURBH-LLVKDONJSA-N 1 2 266.772 2.463 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1ccccc1Cl ZINC000044874209 175269057 /nfs/dbraw/zinc/26/90/57/175269057.db2.gz WRVVENGXHSURBH-LLVKDONJSA-N 1 2 266.772 2.463 50 30 CEEALO CC[C@@H](C(=O)ONC(=[NH2+])c1ccncc1)c1ccccc1 ZINC000004845390 260016564 /nfs/dbraw/zinc/01/65/64/260016564.db2.gz AUOHGUUBRIXWJG-CQSZACIVSA-N 1 2 283.331 2.439 50 30 CEEALO C=C(Cl)C[NH+]1CCC(c2nnc(CC)[nH]2)CC1 ZINC000190662027 526884882 /nfs/dbraw/zinc/88/48/82/526884882.db2.gz HMTUCFVLGHPGQW-UHFFFAOYSA-N 1 2 254.765 2.299 50 30 CEEALO C=C(Cl)C[NH+]1CCC(c2nc(CC)n[nH]2)CC1 ZINC000190662027 526884888 /nfs/dbraw/zinc/88/48/88/526884888.db2.gz HMTUCFVLGHPGQW-UHFFFAOYSA-N 1 2 254.765 2.299 50 30 CEEALO C=C(Cl)C[NH+]1CCC(c2n[nH]c(CC)n2)CC1 ZINC000190662027 526884892 /nfs/dbraw/zinc/88/48/92/526884892.db2.gz HMTUCFVLGHPGQW-UHFFFAOYSA-N 1 2 254.765 2.299 50 30 CEEALO CC(C)(O)CCO[NH+]=C(N)c1cccc(Cl)c1 ZINC000170653993 344487982 /nfs/dbraw/zinc/48/79/82/344487982.db2.gz RBOMLIKEUUQLHX-UHFFFAOYSA-N 1 2 256.733 2.138 50 30 CEEALO C[C@@H]1CO[C@@H](C)C[N@@H+]1Cn1ccc(-c2ccc(C#N)cc2)n1 ZINC000071840975 363116849 /nfs/dbraw/zinc/11/68/49/363116849.db2.gz WSDUHBRMKKVSNZ-KGLIPLIRSA-N 1 2 296.374 2.488 50 30 CEEALO C[C@@H]1CO[C@@H](C)C[N@H+]1Cn1ccc(-c2ccc(C#N)cc2)n1 ZINC000071840975 363116855 /nfs/dbraw/zinc/11/68/55/363116855.db2.gz WSDUHBRMKKVSNZ-KGLIPLIRSA-N 1 2 296.374 2.488 50 30 CEEALO CC(C)[C@H](NC(=O)CNc1ccc(C#N)cc1)c1[nH]cc[nH+]1 ZINC000338887597 366559705 /nfs/dbraw/zinc/55/97/05/366559705.db2.gz ONZBSRGGPNZSNK-HNNXBMFYSA-N 1 2 297.362 2.207 50 30 CEEALO Cc1ccc(OCC#CC[NH+]2CCOCC2)c(C)c1 ZINC000016623052 361493929 /nfs/dbraw/zinc/49/39/29/361493929.db2.gz YVLDJVWKFLPWEN-UHFFFAOYSA-N 1 2 259.349 2.018 50 30 CEEALO Cc1ccc2nc(NC3=[NH+]CN(C(C)C)CN3)nc(C)c2c1 ZINC000019327895 361528730 /nfs/dbraw/zinc/52/87/30/361528730.db2.gz BJKLEURZXBJRIZ-UHFFFAOYSA-N 1 2 298.394 2.052 50 30 CEEALO C=C(Cl)C[N@@H+](C)[C@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000089905289 364014959 /nfs/dbraw/zinc/01/49/59/364014959.db2.gz PAJYJFGIUGLXEQ-SNVBAGLBSA-N 1 2 288.800 2.079 50 30 CEEALO C=C(Cl)C[N@H+](C)[C@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000089905289 364014965 /nfs/dbraw/zinc/01/49/65/364014965.db2.gz PAJYJFGIUGLXEQ-SNVBAGLBSA-N 1 2 288.800 2.079 50 30 CEEALO COC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc(C#N)cc1OC ZINC000120464506 365428346 /nfs/dbraw/zinc/42/83/46/365428346.db2.gz ZWRZZNWYECANND-CQSZACIVSA-N 1 2 288.347 2.094 50 30 CEEALO COC(=O)[C@H]1CCCC[N@H+]1Cc1ccc(C#N)cc1OC ZINC000120464506 365428351 /nfs/dbraw/zinc/42/83/51/365428351.db2.gz ZWRZZNWYECANND-CQSZACIVSA-N 1 2 288.347 2.094 50 30 CEEALO C[C@@H](CC#N)C(=O)NCc1[nH+]ccn1CCc1ccccc1 ZINC000585107100 367179295 /nfs/dbraw/zinc/17/92/95/367179295.db2.gz WGLXHRWNQNCAMT-AWEZNQCLSA-N 1 2 296.374 2.292 50 30 CEEALO Cn1cc([C@@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)cn1 ZINC000229512499 370426291 /nfs/dbraw/zinc/42/62/91/370426291.db2.gz YXPIMYRKGUDXMG-OCCSQVGLSA-N 1 2 257.341 2.001 50 30 CEEALO Cn1cc([C@@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)cn1 ZINC000229512499 370426298 /nfs/dbraw/zinc/42/62/98/370426298.db2.gz YXPIMYRKGUDXMG-OCCSQVGLSA-N 1 2 257.341 2.001 50 30 CEEALO N#Cc1ccccc1Cn1c2ccccc2[nH+]c1NCCO ZINC000008707276 170348068 /nfs/dbraw/zinc/34/80/68/170348068.db2.gz IFAJGPLKCSIBGM-UHFFFAOYSA-N 1 2 292.342 2.360 50 30 CEEALO CN(C)c1cc(CNc2ccc(C#N)cn2)cc[nH+]1 ZINC000040087348 174188325 /nfs/dbraw/zinc/18/83/25/174188325.db2.gz VZTFYIRJVNFQDR-UHFFFAOYSA-N 1 2 253.309 2.026 50 30 CEEALO C[NH+](C)[C@H](C(=O)N1CCC(C#N)CC1)c1ccccc1F ZINC000095369965 289343962 /nfs/dbraw/zinc/34/39/62/289343962.db2.gz ORNMPVJXPVPGNF-HNNXBMFYSA-N 1 2 289.354 2.191 50 30 CEEALO C[C@H]1CCN(c2ncccc2C#N)C[C@@H]1n1cc[nH+]c1 ZINC000134017557 136390801 /nfs/dbraw/zinc/39/08/01/136390801.db2.gz RRKPWSJNSQJLBN-JSGCOSHPSA-N 1 2 267.336 2.237 50 30 CEEALO CN(Cc1ccsc1)c1[nH+]cnc2c1cnn2CCC#N ZINC000097200239 530014047 /nfs/dbraw/zinc/01/40/47/530014047.db2.gz SUGDXTGTGWXAHO-UHFFFAOYSA-N 1 2 298.375 2.438 50 30 CEEALO C[N@@H+]1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1 ZINC000000300194 361158068 /nfs/dbraw/zinc/15/80/68/361158068.db2.gz ZWBYFQRXQGXFRE-FRKPEAEDSA-N 1 2 289.360 2.179 50 30 CEEALO C[N@H+]1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1 ZINC000000300194 361158069 /nfs/dbraw/zinc/15/80/69/361158069.db2.gz ZWBYFQRXQGXFRE-FRKPEAEDSA-N 1 2 289.360 2.179 50 30 CEEALO N#CC(=NNc1ccccc1)C(=[NH2+])N1CCCCC1 ZINC000002285995 361231533 /nfs/dbraw/zinc/23/15/33/361231533.db2.gz VHUJLKRWQVDTSN-BLOLUTEISA-N 1 2 255.325 2.441 50 30 CEEALO COc1cccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)c1 ZINC000006255628 361336492 /nfs/dbraw/zinc/33/64/92/361336492.db2.gz UFMIMUHWGGDCKW-UHFFFAOYSA-N 1 2 271.324 2.160 50 30 CEEALO Cc1cccc(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000013482512 361429669 /nfs/dbraw/zinc/42/96/69/361429669.db2.gz FAIYMLCDBSGZJB-UHFFFAOYSA-N 1 2 279.409 2.025 50 30 CEEALO Cc1cccc(C)c1OCC#CC[NH+]1CCOCC1 ZINC000016622945 361494795 /nfs/dbraw/zinc/49/47/95/361494795.db2.gz VKFVLUMBZHNICR-UHFFFAOYSA-N 1 2 259.349 2.018 50 30 CEEALO Cc1cc(C)cc(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000019840961 361560641 /nfs/dbraw/zinc/56/06/41/361560641.db2.gz PHUXOAYQALWRDJ-UHFFFAOYSA-N 1 2 293.436 2.333 50 30 CEEALO Cc1cn2c([nH+]1)[C@@H](CNC(=O)c1cc(C#N)oc1C)CCC2 ZINC000253432599 371522736 /nfs/dbraw/zinc/52/27/36/371522736.db2.gz LONBXCVWTMSMQC-GFCCVEGCSA-N 1 2 298.346 2.272 50 30 CEEALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)C1(C#N)CCCCC1)C2 ZINC000072279113 394597198 /nfs/dbraw/zinc/59/71/98/394597198.db2.gz KRTMOPYMFDHOTJ-ZDUSSCGKSA-N 1 2 286.379 2.097 50 30 CEEALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)C1(C#N)CCCCC1)C2 ZINC000072279114 394597735 /nfs/dbraw/zinc/59/77/35/394597735.db2.gz KRTMOPYMFDHOTJ-CYBMUJFWSA-N 1 2 286.379 2.097 50 30 CEEALO [NH2+]=C(NOC(=O)c1cccnc1)c1ccccc1Cl ZINC000008553233 526810481 /nfs/dbraw/zinc/81/04/81/526810481.db2.gz LCYQVFIFPRGGCA-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO C=CCn1ncc(C[N@@H+](C)[C@H](C)c2ccncn2)c1C ZINC000820505266 810553915 /nfs/dbraw/zinc/55/39/15/810553915.db2.gz JPJFESXJNJLAGW-CYBMUJFWSA-N 1 2 271.368 2.361 50 30 CEEALO C=CCn1ncc(C[N@H+](C)[C@H](C)c2ccncn2)c1C ZINC000820505266 810553920 /nfs/dbraw/zinc/55/39/20/810553920.db2.gz JPJFESXJNJLAGW-CYBMUJFWSA-N 1 2 271.368 2.361 50 30 CEEALO C[C@@H]1CCN(c2ncccc2C#N)C[C@@H]1n1cc[nH+]c1 ZINC000134017360 136391093 /nfs/dbraw/zinc/39/10/93/136391093.db2.gz RRKPWSJNSQJLBN-OCCSQVGLSA-N 1 2 267.336 2.237 50 30 CEEALO C/N=C1/NC(=O)/C(=C/c2ccc(N(C)C(C)C)[nH+]c2)S1 ZINC000585136207 345007115 /nfs/dbraw/zinc/00/71/15/345007115.db2.gz WCMISKPIKSIJFM-XFFZJAGNSA-N 1 2 290.392 2.116 50 30 CEEALO Cc1nc([C@H]2CCC[N@H+](Cc3cc(C#N)c(C)[nH]3)C2)n[nH]1 ZINC000670459476 540420656 /nfs/dbraw/zinc/42/06/56/540420656.db2.gz JLFGUESAWGAAPU-LBPRGKRZSA-N 1 2 284.367 2.001 50 30 CEEALO Cc1nc([C@H]2CCC[N@@H+](Cc3cc(C#N)c(C)[nH]3)C2)n[nH]1 ZINC000670459476 540420657 /nfs/dbraw/zinc/42/06/57/540420657.db2.gz JLFGUESAWGAAPU-LBPRGKRZSA-N 1 2 284.367 2.001 50 30 CEEALO O=C(Nc1nc[nH]n1)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000081938068 363747187 /nfs/dbraw/zinc/74/71/87/363747187.db2.gz SHRMVPNHDHZMDX-LBPRGKRZSA-N 1 2 289.314 2.196 50 30 CEEALO O=C(Nc1nc[nH]n1)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000081938068 363747191 /nfs/dbraw/zinc/74/71/91/363747191.db2.gz SHRMVPNHDHZMDX-LBPRGKRZSA-N 1 2 289.314 2.196 50 30 CEEALO C=CCc1ccccc1OCC#CC[NH+]1CCOCC1 ZINC000012379104 361380277 /nfs/dbraw/zinc/38/02/77/361380277.db2.gz HTMJUEMPWUGSEW-UHFFFAOYSA-N 1 2 271.360 2.130 50 30 CEEALO O=c1[nH]c([NH2+]Nc2nc(-c3ccccc3)cs2)cs1 ZINC000017921156 361512564 /nfs/dbraw/zinc/51/25/64/361512564.db2.gz IBVHPBLFEJBNKE-UHFFFAOYSA-N 1 2 290.373 2.414 50 30 CEEALO N#Cc1c(F)cccc1N1CC[NH+](Cc2ccccn2)CC1 ZINC000029860552 361692162 /nfs/dbraw/zinc/69/21/62/361692162.db2.gz ULXHVIOUQBFWGM-UHFFFAOYSA-N 1 2 296.349 2.415 50 30 CEEALO CCCNc1ccc(C#N)cc1NC(=O)Cn1cc[nH+]c1 ZINC000084756627 363822253 /nfs/dbraw/zinc/82/22/53/363822253.db2.gz BDGXQIUTETWIMR-UHFFFAOYSA-N 1 2 283.335 2.215 50 30 CEEALO Cc1c(/C=[NH+]/CCOCc2ccccc2)cnn1C ZINC000100766382 364550766 /nfs/dbraw/zinc/55/07/66/364550766.db2.gz DFYSHCIMXHZIKC-MHWRWJLKSA-N 1 2 257.337 2.364 50 30 CEEALO C=C1CC[NH+](CCS(=O)(=O)Cc2ccccc2)CC1 ZINC000279720020 374965061 /nfs/dbraw/zinc/96/50/61/374965061.db2.gz MHIRPBMZODILKX-UHFFFAOYSA-N 1 2 279.405 2.253 50 30 CEEALO Cc1ccc(NC(=O)N2CC[C@@H](c3[nH+]ccn3C)C2)c(C)n1 ZINC000328876318 376914592 /nfs/dbraw/zinc/91/45/92/376914592.db2.gz SKYGVIKLRJFKRA-CYBMUJFWSA-N 1 2 299.378 2.467 50 30 CEEALO C=CCNC(=O)C[N@@H+](C)[C@H](C)c1cc(-c2ccccc2)n[nH]1 ZINC000244883998 131084319 /nfs/dbraw/zinc/08/43/19/131084319.db2.gz YDHFQEMDLYCMBY-CYBMUJFWSA-N 1 2 298.390 2.372 50 30 CEEALO C=CCNC(=O)C[N@H+](C)[C@H](C)c1cc(-c2ccccc2)n[nH]1 ZINC000244883998 131084320 /nfs/dbraw/zinc/08/43/20/131084320.db2.gz YDHFQEMDLYCMBY-CYBMUJFWSA-N 1 2 298.390 2.372 50 30 CEEALO COc1cccc(C[N@H+](C)CC(=O)Nc2nncs2)c1 ZINC000048545607 394516905 /nfs/dbraw/zinc/51/69/05/394516905.db2.gz TTYUWVNPWDCWSR-UHFFFAOYSA-N 1 2 292.364 2.267 50 30 CEEALO COc1cccc(C[N@@H+](C)CC(=O)Nc2nncs2)c1 ZINC000048545607 394516907 /nfs/dbraw/zinc/51/69/07/394516907.db2.gz TTYUWVNPWDCWSR-UHFFFAOYSA-N 1 2 292.364 2.267 50 30 CEEALO C=CCNC(=O)NCc1ccc(N2CCCCCC2)[nH+]c1 ZINC000047605767 400181356 /nfs/dbraw/zinc/18/13/56/400181356.db2.gz RQNOJYXNTOOLEI-UHFFFAOYSA-N 1 2 288.395 2.447 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(F)cc2Cl)CC1 ZINC000020160974 171040978 /nfs/dbraw/zinc/04/09/78/171040978.db2.gz PJLRCPVYZYNWQP-UHFFFAOYSA-N 1 2 282.746 2.423 50 30 CEEALO N#Cc1cccc(C[NH+]2CCN(Cc3ccccn3)CC2)c1 ZINC000022134200 171354887 /nfs/dbraw/zinc/35/48/87/171354887.db2.gz DLKQSWCZZKTQBX-UHFFFAOYSA-N 1 2 292.386 2.271 50 30 CEEALO N#Cc1cccc(CN2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000022134200 171354889 /nfs/dbraw/zinc/35/48/89/171354889.db2.gz DLKQSWCZZKTQBX-UHFFFAOYSA-N 1 2 292.386 2.271 50 30 CEEALO Cc1[nH+]c2ccccc2n1CCNc1nccnc1C#N ZINC000078732833 177378740 /nfs/dbraw/zinc/37/87/40/177378740.db2.gz FOIFLHOVTFEKMU-UHFFFAOYSA-N 1 2 278.319 2.119 50 30 CEEALO C=CC[C@H](CC)NC(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000253420027 534372377 /nfs/dbraw/zinc/37/23/77/534372377.db2.gz QBZKYPGTUXVBCR-ZDUSSCGKSA-N 1 2 276.384 2.302 50 30 CEEALO [NH2+]=C(NOC(=O)CSc1ccccc1)c1cccnc1 ZINC000004986319 230369309 /nfs/dbraw/zinc/36/93/09/230369309.db2.gz QYCUHXWUXFRMKX-UHFFFAOYSA-N 1 2 287.344 2.037 50 30 CEEALO CC[N@H+](CC(=O)NC(C)C)Cc1ccc(C#N)cc1F ZINC000053897078 362500587 /nfs/dbraw/zinc/50/05/87/362500587.db2.gz ZTVYLNOTYVXIDJ-UHFFFAOYSA-N 1 2 277.343 2.044 50 30 CEEALO CC[N@@H+](CC(=O)NC(C)C)Cc1ccc(C#N)cc1F ZINC000053897078 362500593 /nfs/dbraw/zinc/50/05/93/362500593.db2.gz ZTVYLNOTYVXIDJ-UHFFFAOYSA-N 1 2 277.343 2.044 50 30 CEEALO C=CCOC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000058801059 362638820 /nfs/dbraw/zinc/63/88/20/362638820.db2.gz PYLDVJBBOPPIQN-UHFFFAOYSA-N 1 2 273.248 2.123 50 30 CEEALO C=CC[N@@H+](Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000066559420 362872742 /nfs/dbraw/zinc/87/27/42/362872742.db2.gz ASCVICXNAMUEJD-INIZCTEOSA-N 1 2 293.432 2.479 50 30 CEEALO C=CC[N@H+](Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000066559420 362872747 /nfs/dbraw/zinc/87/27/47/362872747.db2.gz ASCVICXNAMUEJD-INIZCTEOSA-N 1 2 293.432 2.479 50 30 CEEALO C[N+](C)(CCCCC(=O)/C=N/O)Cc1ccccc1 ZINC000002215049 361230110 /nfs/dbraw/zinc/23/01/10/361230110.db2.gz SEIGRBOKOHIJON-UHFFFAOYSA-O 1 2 263.361 2.462 50 30 CEEALO [NH2+]=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 ZINC000018250228 361518624 /nfs/dbraw/zinc/51/86/24/361518624.db2.gz CMPXQKHOCSYUJE-UHFFFAOYSA-N 1 2 299.374 2.462 50 30 CEEALO Cc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)cc1C ZINC000018251038 361518821 /nfs/dbraw/zinc/51/88/21/361518821.db2.gz QAAXOINAGUJFJV-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO CN1CC[NH+](Cc2ccc(-c3ccccc3C#N)nc2)CC1 ZINC000097301419 364489762 /nfs/dbraw/zinc/48/97/62/364489762.db2.gz LAWSOLUYHYZNJS-UHFFFAOYSA-N 1 2 292.386 2.368 50 30 CEEALO CC(C)(C#N)c1ccc(C(=O)NCCn2cc[nH+]c2)cc1 ZINC000225415580 370293321 /nfs/dbraw/zinc/29/33/21/370293321.db2.gz CXOJZFBXMBVTBX-UHFFFAOYSA-N 1 2 282.347 2.114 50 30 CEEALO C=C(C)CN(C)c1cc(N2CCSCC2)nc[nH+]1 ZINC000302863484 379464207 /nfs/dbraw/zinc/46/42/07/379464207.db2.gz WVLKQWTZARFOHF-UHFFFAOYSA-N 1 2 264.398 2.042 50 30 CEEALO C=C(C)CN(C)c1cc(N2CCSCC2)[nH+]cn1 ZINC000302863484 379464215 /nfs/dbraw/zinc/46/42/15/379464215.db2.gz WVLKQWTZARFOHF-UHFFFAOYSA-N 1 2 264.398 2.042 50 30 CEEALO Cc1cc(C)nc(NC(=O)N2CC[C@H](c3[nH+]ccn3C)C2)c1 ZINC000329630318 394578693 /nfs/dbraw/zinc/57/86/93/394578693.db2.gz QWBSALYRWXLTLN-ZDUSSCGKSA-N 1 2 299.378 2.467 50 30 CEEALO C=C(Br)C[N@H+]1C[C@@H](C)O[C@@H](C2CC2)C1 ZINC000328588689 394553992 /nfs/dbraw/zinc/55/39/92/394553992.db2.gz MQZNMLZBYODTBW-MWLCHTKSSA-N 1 2 260.175 2.394 50 30 CEEALO C=C(Br)C[N@@H+]1C[C@@H](C)O[C@@H](C2CC2)C1 ZINC000328588689 394553994 /nfs/dbraw/zinc/55/39/94/394553994.db2.gz MQZNMLZBYODTBW-MWLCHTKSSA-N 1 2 260.175 2.394 50 30 CEEALO C[NH+]1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 ZINC000005277882 170081887 /nfs/dbraw/zinc/08/18/87/170081887.db2.gz ZHAAYMOGVCKEQM-BQYQJAHWSA-N 1 2 294.358 2.468 50 30 CEEALO CCOC(=O)c1sc(N)c(C#N)c1C[NH+]1CCCCC1 ZINC000007780609 170302152 /nfs/dbraw/zinc/30/21/52/170302152.db2.gz BMCJWTLICJUYKV-UHFFFAOYSA-N 1 2 293.392 2.365 50 30 CEEALO Cc1ccc(C(=O)NC2CC[NH+](CCC#N)CC2)s1 ZINC000051099103 526151482 /nfs/dbraw/zinc/15/14/82/526151482.db2.gz CGLPDIGJTSQUTK-UHFFFAOYSA-N 1 2 277.393 2.164 50 30 CEEALO Cc1cc(C)c(C#N)c(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000006764315 136554710 /nfs/dbraw/zinc/55/47/10/136554710.db2.gz OGYJODOUWMCEFX-UHFFFAOYSA-N 1 2 293.374 2.292 50 30 CEEALO CN(Cc1ccc(C#CC(C)(C)O)s1)Cc1[nH]cc[nH+]1 ZINC000065465996 362825618 /nfs/dbraw/zinc/82/56/18/362825618.db2.gz HXTZFOMBYBVPGP-UHFFFAOYSA-N 1 2 289.404 2.226 50 30 CEEALO N#Cc1cccnc1NCCc1cn2ccccc2[nH+]1 ZINC000065542952 362834943 /nfs/dbraw/zinc/83/49/43/362834943.db2.gz JAGFOLWUOXDQTA-UHFFFAOYSA-N 1 2 263.304 2.256 50 30 CEEALO CC[N@@H+](CC(=O)NCC1(c2ccccc2)CC1)C[C@H](C)C#N ZINC000071824804 363115251 /nfs/dbraw/zinc/11/52/51/363115251.db2.gz MRJZSDJKBDTQJI-OAHLLOKOSA-N 1 2 299.418 2.316 50 30 CEEALO CC[N@H+](CC(=O)NCC1(c2ccccc2)CC1)C[C@H](C)C#N ZINC000071824804 363115257 /nfs/dbraw/zinc/11/52/57/363115257.db2.gz MRJZSDJKBDTQJI-OAHLLOKOSA-N 1 2 299.418 2.316 50 30 CEEALO N#Cc1cccc(/C=C/C(=O)NCCCCn2cc[nH+]c2)c1 ZINC000079050362 363570886 /nfs/dbraw/zinc/57/08/86/363570886.db2.gz OVPILBGSJRBITD-VOTSOKGWSA-N 1 2 294.358 2.365 50 30 CEEALO CCc1nnc(NC(=O)C[NH+]2CCCCC2)s1 ZINC000019853908 361562216 /nfs/dbraw/zinc/56/22/16/361562216.db2.gz KFJLSHQKGHCUFI-UHFFFAOYSA-N 1 2 254.359 2.174 50 30 CEEALO N#Cc1cccnc1N1CC[NH+](Cc2ccccc2F)CC1 ZINC000024153621 361607476 /nfs/dbraw/zinc/60/74/76/361607476.db2.gz YUHLOGWGBKBFMI-UHFFFAOYSA-N 1 2 296.349 2.415 50 30 CEEALO C=C(Br)C[NH2+][C@@H](C)c1nnc2ccccn21 ZINC000097111410 364455060 /nfs/dbraw/zinc/45/50/60/364455060.db2.gz BKOVNXSPYIHOFO-VIFPVBQESA-N 1 2 281.157 2.289 50 30 CEEALO CC(=Cc1cccc2[nH+]ccn21)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000193608303 369961100 /nfs/dbraw/zinc/96/11/00/369961100.db2.gz DJPQHPNHXMIWGZ-CSKARUKUSA-N 1 2 291.314 2.158 50 30 CEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccccc2C)CC1 ZINC000020418932 394471883 /nfs/dbraw/zinc/47/18/83/394471883.db2.gz JCZIXRKNAAOYMS-OAHLLOKOSA-N 1 2 288.391 2.093 50 30 CEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000021419003 171304086 /nfs/dbraw/zinc/30/40/86/171304086.db2.gz KXGCHVJTFVXZPV-HNNXBMFYSA-N 1 2 291.420 2.161 50 30 CEEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCc2sccc2C1 ZINC000021419003 171304087 /nfs/dbraw/zinc/30/40/87/171304087.db2.gz KXGCHVJTFVXZPV-HNNXBMFYSA-N 1 2 291.420 2.161 50 30 CEEALO CN(C)/C=[NH+]\c1ncc2c(n1)-c1ccccc1OC2 ZINC000100925786 281898232 /nfs/dbraw/zinc/89/82/32/281898232.db2.gz GIFOCFSOIPHXEV-SXGWCWSVSA-N 1 2 254.293 2.257 50 30 CEEALO CC(C)c1ccc(C#N)c(N[C@H](C)C[NH+]2CCOCC2)n1 ZINC000534655065 328339317 /nfs/dbraw/zinc/33/93/17/328339317.db2.gz XKZAEJNGXBFNSX-CYBMUJFWSA-N 1 2 288.395 2.209 50 30 CEEALO Cc1ccccc1C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000004725387 525065921 /nfs/dbraw/zinc/06/59/21/525065921.db2.gz PPANOPSHRGASNI-UHFFFAOYSA-N 1 2 299.286 2.381 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1nc2c(s1)CCCC2 ZINC000096448011 526621310 /nfs/dbraw/zinc/62/13/10/526621310.db2.gz SMUXBUHEDYMUED-LLVKDONJSA-N 1 2 293.436 2.144 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1nc2c(s1)CCCC2 ZINC000096448011 526621318 /nfs/dbraw/zinc/62/13/18/526621318.db2.gz SMUXBUHEDYMUED-LLVKDONJSA-N 1 2 293.436 2.144 50 30 CEEALO [NH2+]=C(NOC(=O)CCC1CCCC1)c1cccnc1 ZINC000005013522 526806920 /nfs/dbraw/zinc/80/69/20/526806920.db2.gz OWIPJWQJOYWOBQ-UHFFFAOYSA-N 1 2 261.325 2.216 50 30 CEEALO N#Cc1ccc(C(=O)N2CC[C@H](Oc3cc[nH+]cc3)C2)cc1 ZINC000121170088 365531041 /nfs/dbraw/zinc/53/10/41/365531041.db2.gz NHIFYEPEODNGBR-INIZCTEOSA-N 1 2 293.326 2.247 50 30 CEEALO CC[N@H+](Cc1nnnn1C1CC1)[C@@H](C)c1ccc(C#N)cc1 ZINC000052828294 362475907 /nfs/dbraw/zinc/47/59/07/362475907.db2.gz ZLNXWNQAAVIQLC-LBPRGKRZSA-N 1 2 296.378 2.463 50 30 CEEALO CC[N@@H+](Cc1nnnn1C1CC1)[C@@H](C)c1ccc(C#N)cc1 ZINC000052828294 362475918 /nfs/dbraw/zinc/47/59/18/362475918.db2.gz ZLNXWNQAAVIQLC-LBPRGKRZSA-N 1 2 296.378 2.463 50 30 CEEALO CCOC(=O)C[N@H+](CCCC#N)Cc1ccccc1 ZINC000065684496 362844168 /nfs/dbraw/zinc/84/41/68/362844168.db2.gz VICVAODCXHLLTI-UHFFFAOYSA-N 1 2 260.337 2.355 50 30 CEEALO CCOC(=O)C[N@@H+](CCCC#N)Cc1ccccc1 ZINC000065684496 362844173 /nfs/dbraw/zinc/84/41/73/362844173.db2.gz VICVAODCXHLLTI-UHFFFAOYSA-N 1 2 260.337 2.355 50 30 CEEALO COCCN(C)c1ccc(/C=C\C(=O)c2ncco2)c[nH+]1 ZINC000606445629 347474076 /nfs/dbraw/zinc/47/40/76/347474076.db2.gz VNJQQOLLPQUNJT-HYXAFXHYSA-N 1 2 287.319 2.048 50 30 CEEALO Cc1cnn(C2C[NH+](Cc3ccc(C#N)cc3)C2)c1 ZINC000069510906 362973474 /nfs/dbraw/zinc/97/34/74/362973474.db2.gz PPWHBOJSHFTPQO-UHFFFAOYSA-N 1 2 252.321 2.120 50 30 CEEALO Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(F)cc2)n1 ZINC000004178444 361304139 /nfs/dbraw/zinc/30/41/39/361304139.db2.gz HXOLTKGSYIFEBZ-UHFFFAOYSA-N 1 2 259.288 2.291 50 30 CEEALO Cc1ccc(C)c(C(=O)ONC(=[NH2+])c2ccncc2)c1 ZINC000012655601 361395123 /nfs/dbraw/zinc/39/51/23/361395123.db2.gz VXAKYXCROWUCGK-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO N#Cc1ccc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000014187588 361450094 /nfs/dbraw/zinc/45/00/94/361450094.db2.gz YKRDQKVYZPNUDY-UHFFFAOYSA-N 1 2 295.342 2.109 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000024765481 361613861 /nfs/dbraw/zinc/61/38/61/361613861.db2.gz DUAQTRGZAPJKDU-UHFFFAOYSA-N 1 2 293.411 2.487 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000024765481 361613869 /nfs/dbraw/zinc/61/38/69/361613869.db2.gz DUAQTRGZAPJKDU-UHFFFAOYSA-N 1 2 293.411 2.487 50 30 CEEALO Cc1cc(CO[NH+]=C(N)c2ccc(Cl)cc2)on1 ZINC000031083422 361706494 /nfs/dbraw/zinc/70/64/94/361706494.db2.gz DIFHVMNUGAMPKQ-UHFFFAOYSA-N 1 2 265.700 2.474 50 30 CEEALO C=C(C)COCCNc1cc(N2CCCC2)nc[nH+]1 ZINC000225481572 370298326 /nfs/dbraw/zinc/29/83/26/370298326.db2.gz KJHIDALOJCLXTI-UHFFFAOYSA-N 1 2 262.357 2.081 50 30 CEEALO C=C(C)COCCNc1cc(N2CCCC2)[nH+]cn1 ZINC000225481572 370298329 /nfs/dbraw/zinc/29/83/29/370298329.db2.gz KJHIDALOJCLXTI-UHFFFAOYSA-N 1 2 262.357 2.081 50 30 CEEALO Cc1cc(C)cc(C(=O)ONC(=[NH2+])c2ccncc2)c1 ZINC000005014047 170055748 /nfs/dbraw/zinc/05/57/48/170055748.db2.gz QHSKCFFRGYIZAK-UHFFFAOYSA-N 1 2 269.304 2.176 50 30 CEEALO Cc1cc(C)n(C2C[NH+](Cc3cccc(C#N)c3)C2)n1 ZINC000069631004 175844305 /nfs/dbraw/zinc/84/43/05/175844305.db2.gz LMOOIAPCBPBGJV-UHFFFAOYSA-N 1 2 266.348 2.429 50 30 CEEALO CC(C)c1[nH+]c2c(n1C)CCN(c1ccc(C#N)cn1)C2 ZINC000069512918 278075787 /nfs/dbraw/zinc/07/57/87/278075787.db2.gz BNWLNJPBNPSQPI-UHFFFAOYSA-N 1 2 281.363 2.373 50 30 CEEALO C=C[C@@H](C)NC(=O)N1CC[NH+]([C@H](C)c2ccccn2)CC1 ZINC000095943329 185037324 /nfs/dbraw/zinc/03/73/24/185037324.db2.gz YDSCVCZRIHNUGG-ZIAGYGMSSA-N 1 2 288.395 2.044 50 30 CEEALO CC1(C)CN(CC(F)(F)F)CC[N@@H+]1CCCC#N ZINC000095986115 185055969 /nfs/dbraw/zinc/05/59/69/185055969.db2.gz QWSVGNCDJKJNKH-UHFFFAOYSA-N 1 2 263.307 2.249 50 30 CEEALO CC1(C)CN(CC(F)(F)F)CC[N@H+]1CCCC#N ZINC000095986115 185055970 /nfs/dbraw/zinc/05/59/70/185055970.db2.gz QWSVGNCDJKJNKH-UHFFFAOYSA-N 1 2 263.307 2.249 50 30 CEEALO C[C@H]1C[N@H+](Cc2cn3ccccc3c2C#N)[C@@H](C)CO1 ZINC000105955034 186095080 /nfs/dbraw/zinc/09/50/80/186095080.db2.gz SDDHYIRPLDZCSS-STQMWFEESA-N 1 2 269.348 2.420 50 30 CEEALO C[C@H]1C[N@@H+](Cc2cn3ccccc3c2C#N)[C@@H](C)CO1 ZINC000105955034 186095082 /nfs/dbraw/zinc/09/50/82/186095082.db2.gz SDDHYIRPLDZCSS-STQMWFEESA-N 1 2 269.348 2.420 50 30 CEEALO CCOC(=O)C=C(C)[NH2+]Nc1ccc([N+](=O)[O-])cc1 ZINC000004389103 361315147 /nfs/dbraw/zinc/31/51/47/361315147.db2.gz DNYHQQPGIDWVRQ-UKTHLTGXSA-N 1 2 265.269 2.336 50 30 CEEALO Cn1cc(C[N@H+](C)Cc2cc(C#N)ccc2F)cn1 ZINC000025434925 361627276 /nfs/dbraw/zinc/62/72/76/361627276.db2.gz WHEUHQLRBOBQLT-UHFFFAOYSA-N 1 2 258.300 2.063 50 30 CEEALO Cn1cc(C[N@@H+](C)Cc2cc(C#N)ccc2F)cn1 ZINC000025434925 361627287 /nfs/dbraw/zinc/62/72/87/361627287.db2.gz WHEUHQLRBOBQLT-UHFFFAOYSA-N 1 2 258.300 2.063 50 30 CEEALO COc1c(C)c[nH+]c(Cn2ccc(C)c(C#N)c2=O)c1C ZINC000097114935 364457535 /nfs/dbraw/zinc/45/75/35/364457535.db2.gz RLRSXZPUXOVCQQ-UHFFFAOYSA-N 1 2 283.331 2.097 50 30 CEEALO C=C(C)CN(CC)C(=O)NC[C@H](C)n1cc[nH+]c1 ZINC000584885086 367176405 /nfs/dbraw/zinc/17/64/05/367176405.db2.gz CJRFJOUCPLRUBG-LBPRGKRZSA-N 1 2 250.346 2.052 50 30 CEEALO Cc1[nH]ncc1C[N@@H+](C)Cc1ccc(C#CCCO)cc1 ZINC000215632290 370178610 /nfs/dbraw/zinc/17/86/10/370178610.db2.gz UQZQRJODEACXBE-UHFFFAOYSA-N 1 2 283.375 2.084 50 30 CEEALO Cc1[nH]ncc1C[N@H+](C)Cc1ccc(C#CCCO)cc1 ZINC000215632290 370178616 /nfs/dbraw/zinc/17/86/16/370178616.db2.gz UQZQRJODEACXBE-UHFFFAOYSA-N 1 2 283.375 2.084 50 30 CEEALO C=CC[C@@H](CC)NC(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000253420018 131143023 /nfs/dbraw/zinc/14/30/23/131143023.db2.gz QBZKYPGTUXVBCR-CYBMUJFWSA-N 1 2 276.384 2.302 50 30 CEEALO [NH2+]=C(NOC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000005750133 394459350 /nfs/dbraw/zinc/45/93/50/394459350.db2.gz LDVHDJUWTXMKJH-UHFFFAOYSA-N 1 2 291.307 2.339 50 30 CEEALO C[C@H]1C[N@H+](CCCC#N)CCN1C(=O)OC(C)(C)C ZINC000096424565 394688321 /nfs/dbraw/zinc/68/83/21/394688321.db2.gz QPCGOBAEFZACGL-LBPRGKRZSA-N 1 2 267.373 2.231 50 30 CEEALO C[C@H]1C[N@@H+](CCCC#N)CCN1C(=O)OC(C)(C)C ZINC000096424565 394688323 /nfs/dbraw/zinc/68/83/23/394688323.db2.gz QPCGOBAEFZACGL-LBPRGKRZSA-N 1 2 267.373 2.231 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000020160987 171040538 /nfs/dbraw/zinc/04/05/38/171040538.db2.gz UPJOVTWZSQQYEH-UHFFFAOYSA-N 1 2 264.756 2.284 50 30 CEEALO COc1ccc(OCC#CC[NH+]2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000020272384 171127448 /nfs/dbraw/zinc/12/74/48/171127448.db2.gz SJHVBGUINXPXAF-GJZGRUSLSA-N 1 2 289.375 2.187 50 30 CEEALO CC[C@H](C(=O)ONC(=[NH2+])c1cccnc1)c1ccccc1 ZINC000018161854 260112192 /nfs/dbraw/zinc/11/21/92/260112192.db2.gz SHXPXEIDJRRBBU-AWEZNQCLSA-N 1 2 283.331 2.439 50 30 CEEALO C=C(Br)C[NH2+][C@@H](COC)c1ccco1 ZINC000096502718 526428143 /nfs/dbraw/zinc/42/81/43/526428143.db2.gz GQWRYVBSXVRMAM-VIFPVBQESA-N 1 2 260.131 2.465 50 30 CEEALO C#CCCC1(CCC(=O)N2CCC[C@@H](n3cc[nH+]c3)C2)N=N1 ZINC000952880675 815075158 /nfs/dbraw/zinc/07/51/58/815075158.db2.gz HCCWDYFZPOEGCD-CQSZACIVSA-N 1 2 299.378 2.402 50 30 CEEALO COC(=O)[C@@H](C#N)C[C@H]1[NH2+]C(C)=Cc2ccccc21 ZINC000005485347 343354804 /nfs/dbraw/zinc/35/48/04/343354804.db2.gz WUTAGBNFYFJZOB-TZMCWYRMSA-N 1 2 256.305 2.395 50 30 CEEALO Cc1csc(C[NH+]2CCN(c3ccc(C#N)nc3)CC2)n1 ZINC000170654148 344487954 /nfs/dbraw/zinc/48/79/54/344487954.db2.gz WXGPKUCZAGZCQH-UHFFFAOYSA-N 1 2 299.403 2.040 50 30 CEEALO N#CC[C@]1(O)CC[N@H+](Cc2cccc(OC3CC3)c2F)C1 ZINC000597157970 346138408 /nfs/dbraw/zinc/13/84/08/346138408.db2.gz UZMKYRIOEVQVPF-INIZCTEOSA-N 1 2 290.338 2.217 50 30 CEEALO N#CC[C@]1(O)CC[N@@H+](Cc2cccc(OC3CC3)c2F)C1 ZINC000597157970 346138411 /nfs/dbraw/zinc/13/84/11/346138411.db2.gz UZMKYRIOEVQVPF-INIZCTEOSA-N 1 2 290.338 2.217 50 30 CEEALO Cc1ccc(C[N@@H+]2C[C@@H](C)[S@](=O)[C@@H](C)C2)cc1C#N ZINC000599391678 346512712 /nfs/dbraw/zinc/51/27/12/346512712.db2.gz PTICJNNJSVDBOE-WURKVNMJSA-N 1 2 276.405 2.208 50 30 CEEALO Cc1ccc(C[N@H+]2C[C@@H](C)[S@](=O)[C@@H](C)C2)cc1C#N ZINC000599391678 346512717 /nfs/dbraw/zinc/51/27/17/346512717.db2.gz PTICJNNJSVDBOE-WURKVNMJSA-N 1 2 276.405 2.208 50 30 CEEALO C[C@@H]1C[N@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)[C@H](C)CO1 ZINC000071840974 363116160 /nfs/dbraw/zinc/11/61/60/363116160.db2.gz WSDUHBRMKKVSNZ-ZIAGYGMSSA-N 1 2 296.374 2.488 50 30 CEEALO C[C@@H]1C[N@@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)[C@H](C)CO1 ZINC000071840974 363116167 /nfs/dbraw/zinc/11/61/67/363116167.db2.gz WSDUHBRMKKVSNZ-ZIAGYGMSSA-N 1 2 296.374 2.488 50 30 CEEALO C=CC[N@@H+](C)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000004574965 361321637 /nfs/dbraw/zinc/32/16/37/361321637.db2.gz GNCGSSMMIQKTBW-CYBMUJFWSA-N 1 2 292.766 2.398 50 30 CEEALO C=CC[N@H+](C)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000004574965 361321644 /nfs/dbraw/zinc/32/16/44/361321644.db2.gz GNCGSSMMIQKTBW-CYBMUJFWSA-N 1 2 292.766 2.398 50 30 CEEALO C(=N/CCCn1cc[nH+]c1)\c1ccc2c(c1)OCO2 ZINC000015441002 361474240 /nfs/dbraw/zinc/47/42/40/361474240.db2.gz NGRPUNQWOFMZGT-OQLLNIDSSA-N 1 2 257.293 2.121 50 30 CEEALO CC(C)(C#N)NCCCCCC[NH2+]C(C)(C)C#N ZINC000019720471 361549130 /nfs/dbraw/zinc/54/91/30/361549130.db2.gz FQNSSJLRQLHAKE-UHFFFAOYSA-N 1 2 250.390 2.330 50 30 CEEALO C#CC[C@@H](C)OC(=O)[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000095444297 364381317 /nfs/dbraw/zinc/38/13/17/364381317.db2.gz MQFZXMJHZWJEBV-KGLIPLIRSA-N 1 2 272.348 2.253 50 30 CEEALO C#CC[C@@H](C)OC(=O)[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000095444295 364381344 /nfs/dbraw/zinc/38/13/44/364381344.db2.gz MQFZXMJHZWJEBV-ZIAGYGMSSA-N 1 2 272.348 2.253 50 30 CEEALO Cc1cc(NC[C@@]2(O)CCCC2(C)C)c(C#N)c[nH+]1 ZINC000581999367 366846769 /nfs/dbraw/zinc/84/67/69/366846769.db2.gz WZZJAGFEAOULCB-HNNXBMFYSA-N 1 2 259.353 2.037 50 30 CEEALO COc1ccc(Nc2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000097200296 364476075 /nfs/dbraw/zinc/47/60/75/364476075.db2.gz JBUPDKLSCGTFRL-UHFFFAOYSA-N 1 2 294.318 2.492 50 30 CEEALO N#Cc1ccnc(C[N@@H+]2CCOc3ccccc3C2)c1 ZINC000299790156 379140676 /nfs/dbraw/zinc/14/06/76/379140676.db2.gz AVKMIBBWXIPSDO-UHFFFAOYSA-N 1 2 265.316 2.348 50 30 CEEALO N#Cc1ccnc(C[N@H+]2CCOc3ccccc3C2)c1 ZINC000299790156 379140685 /nfs/dbraw/zinc/14/06/85/379140685.db2.gz AVKMIBBWXIPSDO-UHFFFAOYSA-N 1 2 265.316 2.348 50 30 CEEALO C=C(C)C[N@H+](CC)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000040161122 394499242 /nfs/dbraw/zinc/49/92/42/394499242.db2.gz FXCFDHWIRCIOMN-XJKSGUPXSA-N 1 2 293.411 2.343 50 30 CEEALO C=C(C)C[N@@H+](CC)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O ZINC000040161122 394499244 /nfs/dbraw/zinc/49/92/44/394499244.db2.gz FXCFDHWIRCIOMN-XJKSGUPXSA-N 1 2 293.411 2.343 50 30 CEEALO O=C1C=C(NCCc2c[nH]c[nH+]2)C[C@H](c2ccco2)C1 ZINC000100432709 394704550 /nfs/dbraw/zinc/70/45/50/394704550.db2.gz OMWGELIQKKKBGP-NSHDSACASA-N 1 2 271.320 2.165 50 30 CEEALO O=C1C=C(NCCc2c[nH+]c[nH]2)C[C@H](c2ccco2)C1 ZINC000100432709 394704553 /nfs/dbraw/zinc/70/45/53/394704553.db2.gz OMWGELIQKKKBGP-NSHDSACASA-N 1 2 271.320 2.165 50 30 CEEALO CC[N@@H+](CC(=O)N(C)Cc1ccccc1)C[C@@H](C)C#N ZINC000060038341 400239172 /nfs/dbraw/zinc/23/91/72/400239172.db2.gz LWRNJOTYBYTAJO-AWEZNQCLSA-N 1 2 273.380 2.127 50 30 CEEALO CC[N@H+](CC(=O)N(C)Cc1ccccc1)C[C@@H](C)C#N ZINC000060038341 400239176 /nfs/dbraw/zinc/23/91/76/400239176.db2.gz LWRNJOTYBYTAJO-AWEZNQCLSA-N 1 2 273.380 2.127 50 30 CEEALO C#Cc1cccc(NC(=O)NCCCn2cc[nH+]c2)c1 ZINC000043986362 362150397 /nfs/dbraw/zinc/15/03/97/362150397.db2.gz VIHBAEOWNRQNDI-UHFFFAOYSA-N 1 2 268.320 2.076 50 30 CEEALO C=CC[N@@H+](CC(=O)NC(C)C)Cc1cccs1 ZINC000058023387 362606065 /nfs/dbraw/zinc/60/60/65/362606065.db2.gz NJTOXQZEHCUTSF-UHFFFAOYSA-N 1 2 252.383 2.261 50 30 CEEALO C=CC[N@H+](CC(=O)NC(C)C)Cc1cccs1 ZINC000058023387 362606069 /nfs/dbraw/zinc/60/60/69/362606069.db2.gz NJTOXQZEHCUTSF-UHFFFAOYSA-N 1 2 252.383 2.261 50 30 CEEALO CN(C(=O)C[N@@H+]1CCC[C@@](C)(C#N)C1)C1CCCCC1 ZINC000612163858 347851850 /nfs/dbraw/zinc/85/18/50/347851850.db2.gz VLBBHJILGIUESJ-INIZCTEOSA-N 1 2 277.412 2.403 50 30 CEEALO CN(C(=O)C[N@H+]1CCC[C@@](C)(C#N)C1)C1CCCCC1 ZINC000612163858 347851854 /nfs/dbraw/zinc/85/18/54/347851854.db2.gz VLBBHJILGIUESJ-INIZCTEOSA-N 1 2 277.412 2.403 50 30 CEEALO N#Cc1cccc(-c2[nH+]ccn2CC2(CO)CCOCC2)c1 ZINC000072480417 363138836 /nfs/dbraw/zinc/13/88/36/363138836.db2.gz AHMTWYVGQNBPER-UHFFFAOYSA-N 1 2 297.358 2.211 50 30 CEEALO COc1ccc(NC2=[NH+]CCCS2)cc1OC ZINC000003228259 361269625 /nfs/dbraw/zinc/26/96/25/361269625.db2.gz HMNSKRCSGMKWTN-UHFFFAOYSA-N 1 2 252.339 2.418 50 30 CEEALO Cc1ccccc1O[C@H](C)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004832480 361328374 /nfs/dbraw/zinc/32/83/74/361328374.db2.gz VKOSCQAIDJGWOF-GFCCVEGCSA-N 1 2 299.330 2.021 50 30 CEEALO [NH2+]=C1NC2=C(c3ccccc3)C(=O)CN2c2ccccc21 ZINC000012376066 361380883 /nfs/dbraw/zinc/38/08/83/361380883.db2.gz XIPRUQWVAIFRSC-UHFFFAOYSA-N 1 2 275.311 2.163 50 30 CEEALO C[C@H](c1nc2ccccc2s1)[NH+]1CCN(CC#N)CC1 ZINC000029159042 361682533 /nfs/dbraw/zinc/68/25/33/361682533.db2.gz VSPOPWRCWNCWEZ-GFCCVEGCSA-N 1 2 286.404 2.498 50 30 CEEALO CC(NCCc1[nH]c2ccccc2[nH+]1)=C1C(=O)CCCC1=O ZINC000100168078 364540905 /nfs/dbraw/zinc/54/09/05/364540905.db2.gz YHHXICIVNFXRLR-UHFFFAOYSA-N 1 2 297.358 2.291 50 30 CEEALO C=CCOc1ccccc1C(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000585122487 367181806 /nfs/dbraw/zinc/18/18/06/367181806.db2.gz OZDOCVNNLJANJA-ZDUSSCGKSA-N 1 2 297.358 2.193 50 30 CEEALO C(=NNC1=[NH+]CCCCC1)c1ccc2c(c1)OCO2 ZINC000254377659 371533397 /nfs/dbraw/zinc/53/33/97/371533397.db2.gz HBOWBTJZEHFTPP-UHFFFAOYSA-N 1 2 259.309 2.311 50 30 CEEALO C=CCC1(C(=O)N[C@H](C)C[NH+]2CCOCC2)CCCCC1 ZINC000448707822 378180604 /nfs/dbraw/zinc/18/06/04/378180604.db2.gz LPPSJYNMDXZNLV-OAHLLOKOSA-N 1 2 294.439 2.350 50 30 CEEALO C=CC[NH+]1CCN(C(=O)CCC2CCCC2)CC1 ZINC000020160889 394470993 /nfs/dbraw/zinc/47/09/93/394470993.db2.gz PXNGTBWMVBWJCT-UHFFFAOYSA-N 1 2 250.386 2.287 50 30 CEEALO CCc1nnc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)s1 ZINC000020213813 171076466 /nfs/dbraw/zinc/07/64/66/171076466.db2.gz JEOLKHDVBGAWGC-VIFPVBQESA-N 1 2 268.386 2.420 50 30 CEEALO CCc1nnc(NC(=O)C[N@H+]2CCC[C@H](C)C2)s1 ZINC000020213813 171076467 /nfs/dbraw/zinc/07/64/67/171076467.db2.gz JEOLKHDVBGAWGC-VIFPVBQESA-N 1 2 268.386 2.420 50 30 CEEALO Cc1n[nH]cc1C[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000155294597 261100523 /nfs/dbraw/zinc/10/05/23/261100523.db2.gz ZDAXUQXLBJFKMR-KRWDZBQOSA-N 1 2 295.390 2.101 50 30 CEEALO Cc1n[nH]cc1C[NH+]1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000155294698 261100685 /nfs/dbraw/zinc/10/06/85/261100685.db2.gz ZDAXUQXLBJFKMR-QGZVFWFLSA-N 1 2 295.390 2.101 50 30 CEEALO [NH2+]=C(NOC(=O)CCCOc1ccccc1)c1cccnc1 ZINC000005041882 526806514 /nfs/dbraw/zinc/80/65/14/526806514.db2.gz NYNPFEFZCWADJT-UHFFFAOYSA-N 1 2 299.330 2.104 50 30 CEEALO Cn1c2c([nH+]c1C1CC1)CN(C[C@@H](C#N)CCC#N)CC2 ZINC000084310816 566881551 /nfs/dbraw/zinc/88/15/51/566881551.db2.gz CKCZXJMDXYHWBV-GFCCVEGCSA-N 1 2 283.379 2.099 50 30 CEEALO C=CCn1ncc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)c1C ZINC000820505229 810554020 /nfs/dbraw/zinc/55/40/20/810554020.db2.gz CHJOZUCNASLCHR-CQSZACIVSA-N 1 2 285.395 2.480 50 30 CEEALO N#CCCn1ncc2c1nc[nH+]c2NCCc1cccs1 ZINC000097199846 230386576 /nfs/dbraw/zinc/38/65/76/230386576.db2.gz DDUQPNVAFODIMT-UHFFFAOYSA-N 1 2 298.375 2.456 50 30 CEEALO CCc1cc(N2CCc3c(C#N)c(N)sc3C2)nc(C)[nH+]1 ZINC000072296196 363128024 /nfs/dbraw/zinc/12/80/24/363128024.db2.gz QYEASTPCCOJBFD-UHFFFAOYSA-N 1 2 299.403 2.426 50 30 CEEALO Cc1ccc(C)c(OCC#CC[NH+]2CCOCC2)c1 ZINC000016622482 361494139 /nfs/dbraw/zinc/49/41/39/361494139.db2.gz IIOQUAMNLADXJH-UHFFFAOYSA-N 1 2 259.349 2.018 50 30 CEEALO COc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000019848193 361563466 /nfs/dbraw/zinc/56/34/66/361563466.db2.gz OCSYLDRRDZUXOP-UHFFFAOYSA-N 1 2 271.324 2.160 50 30 CEEALO CC[N@H+](CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F ZINC000025808315 361632666 /nfs/dbraw/zinc/63/26/66/361632666.db2.gz GODALSXUYKQMFY-UHFFFAOYSA-N 1 2 291.370 2.434 50 30 CEEALO CC[N@@H+](CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F ZINC000025808315 361632668 /nfs/dbraw/zinc/63/26/68/361632668.db2.gz GODALSXUYKQMFY-UHFFFAOYSA-N 1 2 291.370 2.434 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1nc2ccccc2s1 ZINC000027541556 361654578 /nfs/dbraw/zinc/65/45/78/361654578.db2.gz CKAXLDDWPOQESS-LLVKDONJSA-N 1 2 289.404 2.419 50 30 CEEALO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1nc2ccccc2s1 ZINC000027541556 361654582 /nfs/dbraw/zinc/65/45/82/361654582.db2.gz CKAXLDDWPOQESS-LLVKDONJSA-N 1 2 289.404 2.419 50 30 CEEALO C=C(Br)C[N@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000328588688 394553885 /nfs/dbraw/zinc/55/38/85/394553885.db2.gz MQZNMLZBYODTBW-KOLCDFICSA-N 1 2 260.175 2.394 50 30 CEEALO C=C(Br)C[N@@H+]1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000328588688 394553890 /nfs/dbraw/zinc/55/38/90/394553890.db2.gz MQZNMLZBYODTBW-KOLCDFICSA-N 1 2 260.175 2.394 50 30 CEEALO CCCCC[C@@H]1C[C@@H](CC#CC[NH+]2CCOCC2)C(=O)O1 ZINC000020436896 171202439 /nfs/dbraw/zinc/20/24/39/171202439.db2.gz QAANQFFTQRKOJX-HZPDHXFCSA-N 1 2 293.407 2.224 50 30 CEEALO COc1ccc(/C=C2C(=[NH+]\N)\C3CCN\2CC3)cc1OC ZINC000039942121 174176176 /nfs/dbraw/zinc/17/61/76/174176176.db2.gz PUPHJWFMGTXKHR-PKOZXGCMSA-N 1 2 287.363 2.085 50 30 CEEALO C=CC[NH2+][C@@H](C)c1nc(N)nc(Nc2ccccc2)n1 ZINC000040477460 174282601 /nfs/dbraw/zinc/28/26/01/174282601.db2.gz PLMPULXYVJDEBA-JTQLQIEISA-N 1 2 270.340 2.034 50 30 CEEALO Cc1cccc(C)c1NC(=S)NN1CC[NH+](C)CC1 ZINC000008581687 301970707 /nfs/dbraw/zinc/97/07/07/301970707.db2.gz VFAWGTAVLCQOIK-UHFFFAOYSA-N 1 2 278.425 2.164 50 30 aggregator CEEALO C=CCc1cc(C[N@@H+]2CCOC[C@H]2C)cc(OC)c1O ZINC000096489976 527237859 /nfs/dbraw/zinc/23/78/59/527237859.db2.gz QADGWXTZXQVRFU-GFCCVEGCSA-N 1 2 277.364 2.350 50 30 CEEALO C=CCc1cc(C[N@H+]2CCOC[C@H]2C)cc(OC)c1O ZINC000096489976 527237862 /nfs/dbraw/zinc/23/78/62/527237862.db2.gz QADGWXTZXQVRFU-GFCCVEGCSA-N 1 2 277.364 2.350 50 30 CEEALO C#CCCC1(CCC(=O)N2CCC[C@H](n3cc[nH+]c3)C2)N=N1 ZINC000952880674 815074899 /nfs/dbraw/zinc/07/48/99/815074899.db2.gz HCCWDYFZPOEGCD-AWEZNQCLSA-N 1 2 299.378 2.402 50 30 CEEALO Cc1nn(-c2ccccc2)c(Cn2cc[nH+]c2)c1C#N ZINC000096494654 230383931 /nfs/dbraw/zinc/38/39/31/230383931.db2.gz ONWUBYDFRIRPRN-UHFFFAOYSA-N 1 2 263.304 2.297 50 30 CEEALO C=C[C@@H](C)NC(=O)N1CC[NH+]([C@@H](C)c2ccccn2)CC1 ZINC000095943327 185037346 /nfs/dbraw/zinc/03/73/46/185037346.db2.gz YDSCVCZRIHNUGG-KGLIPLIRSA-N 1 2 288.395 2.044 50 30 CEEALO C[C@H]1C[NH+](Cc2cn3ccccc3c2C#N)C[C@H](C)O1 ZINC000032888183 361762815 /nfs/dbraw/zinc/76/28/15/361762815.db2.gz DALPITSYAVTYSV-STQMWFEESA-N 1 2 269.348 2.420 50 30 CEEALO Cn1c[nH+]c2c1CCN(Cc1cn3ccccc3c1C#N)C2 ZINC000069490267 343788165 /nfs/dbraw/zinc/78/81/65/343788165.db2.gz OTIMMNPJBXCKDP-UHFFFAOYSA-N 1 2 291.358 2.103 50 30 CEEALO C[N@H+](CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1 ZINC000113763751 344277863 /nfs/dbraw/zinc/27/78/63/344277863.db2.gz LVMWRXYMIFCLRM-UHFFFAOYSA-N 1 2 260.337 2.332 50 30 CEEALO C[N@@H+](CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1 ZINC000113763751 344277866 /nfs/dbraw/zinc/27/78/66/344277866.db2.gz LVMWRXYMIFCLRM-UHFFFAOYSA-N 1 2 260.337 2.332 50 30 CEEALO C=C[C@@H](CC)OC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000195576418 344523570 /nfs/dbraw/zinc/52/35/70/344523570.db2.gz YTCHKSHTJBSHGB-LBPRGKRZSA-N 1 2 257.293 2.389 50 30 CEEALO C=CCO[C@@H](C)C(=O)NCCn1c(C)[nH+]c2ccccc21 ZINC000058390935 362627136 /nfs/dbraw/zinc/62/71/36/362627136.db2.gz YEQKBIKGJNOWCT-LBPRGKRZSA-N 1 2 287.363 2.052 50 30 CEEALO C[C@H]1COCC[N@@H+]1Cn1ccc(-c2ccc(C#N)cc2)n1 ZINC000071840977 363117103 /nfs/dbraw/zinc/11/71/03/363117103.db2.gz ZGEKKEHESLCMOK-ZDUSSCGKSA-N 1 2 282.347 2.100 50 30 CEEALO C[C@H]1COCC[N@H+]1Cn1ccc(-c2ccc(C#N)cc2)n1 ZINC000071840977 363117107 /nfs/dbraw/zinc/11/71/07/363117107.db2.gz ZGEKKEHESLCMOK-ZDUSSCGKSA-N 1 2 282.347 2.100 50 30 CEEALO Cc1c(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)cc(C#N)n1C ZINC000121218638 538874569 /nfs/dbraw/zinc/87/45/69/538874569.db2.gz SYVQXAKGHYDJRW-CYBMUJFWSA-N 1 2 283.379 2.308 50 30 CEEALO Cc1c(C[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)cc(C#N)n1C ZINC000121218638 538874571 /nfs/dbraw/zinc/87/45/71/538874571.db2.gz SYVQXAKGHYDJRW-CYBMUJFWSA-N 1 2 283.379 2.308 50 30 CEEALO CCn1cc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)cc1C#N ZINC000670455452 540417725 /nfs/dbraw/zinc/41/77/25/540417725.db2.gz NAYYXJKQAQZFNY-CQSZACIVSA-N 1 2 283.379 2.482 50 30 CEEALO C=C(C)CNC(=S)NC1=[NH+]N(c2ccccc2)CC1 ZINC000007622822 361340372 /nfs/dbraw/zinc/34/03/72/361340372.db2.gz JWKVXNXSZGAWGE-UHFFFAOYSA-N 1 2 274.393 2.250 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccoc3)CC2)cc1 ZINC000017843827 361510885 /nfs/dbraw/zinc/51/08/85/361510885.db2.gz PLZJEPPISISLPA-UHFFFAOYSA-N 1 2 295.342 2.109 50 30 CEEALO C[N@H+](Cc1cccc(C#N)c1)[C@H](C(N)=O)c1ccccc1 ZINC000026329057 361638738 /nfs/dbraw/zinc/63/87/38/361638738.db2.gz HXIFWXLYLKQPDX-INIZCTEOSA-N 1 2 279.343 2.217 50 30 CEEALO C[N@@H+](Cc1cccc(C#N)c1)[C@H](C(N)=O)c1ccccc1 ZINC000026329057 361638740 /nfs/dbraw/zinc/63/87/40/361638740.db2.gz HXIFWXLYLKQPDX-INIZCTEOSA-N 1 2 279.343 2.217 50 30 CEEALO Cc1nsc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1 ZINC000089721386 363996082 /nfs/dbraw/zinc/99/60/82/363996082.db2.gz MBBDEWNISQNRJF-UHFFFAOYSA-N 1 2 299.403 2.040 50 30 CEEALO N=C1NC(=[NH+]c2ccc3c(c2)OCCO3)c2ccccc21 ZINC000096236198 364417230 /nfs/dbraw/zinc/41/72/30/364417230.db2.gz JVGHDDVRMPCEGR-UHFFFAOYSA-N 1 2 279.299 2.255 50 30 CEEALO [NH2+]=C1NC(=Nc2ccc3c(c2)OCCO3)c2ccccc21 ZINC000096236198 364417232 /nfs/dbraw/zinc/41/72/32/364417232.db2.gz JVGHDDVRMPCEGR-UHFFFAOYSA-N 1 2 279.299 2.255 50 30 CEEALO N#Cc1cccc(/C=C\C(=O)NCCCCn2cc[nH+]c2)c1 ZINC000096405914 256781925 /nfs/dbraw/zinc/78/19/25/256781925.db2.gz OVPILBGSJRBITD-SREVYHEPSA-N 1 2 294.358 2.365 50 30 CEEALO CC(C)N1CNC(Nc2nc3ccccc3s2)=[NH+]C1 ZINC000009009790 394461630 /nfs/dbraw/zinc/46/16/30/394461630.db2.gz PYHHVYJJGZZXRY-UHFFFAOYSA-N 1 2 275.381 2.102 50 30 CEEALO Cc1nnc(C[NH+]2CCC(C#N)(c3ccccc3)CC2)[nH]1 ZINC000244719087 394496929 /nfs/dbraw/zinc/49/69/29/394496929.db2.gz LWPSQJCJJHYAEX-UHFFFAOYSA-N 1 2 281.363 2.171 50 30 CEEALO C=C(C)C[N@H+](CC)CCS(=O)(=O)c1ccccc1 ZINC000048617308 394518959 /nfs/dbraw/zinc/51/89/59/394518959.db2.gz VXXNVUXXPQGOMI-UHFFFAOYSA-N 1 2 267.394 2.358 50 30 CEEALO C=C(C)C[N@@H+](CC)CCS(=O)(=O)c1ccccc1 ZINC000048617308 394518961 /nfs/dbraw/zinc/51/89/61/394518961.db2.gz VXXNVUXXPQGOMI-UHFFFAOYSA-N 1 2 267.394 2.358 50 30 CEEALO C#CCN(CC#C)Cc1c[nH+]c(C)n1-c1ccccc1 ZINC000093461482 394665555 /nfs/dbraw/zinc/66/55/55/394665555.db2.gz FXTXUTJRGUQYCO-UHFFFAOYSA-N 1 2 263.344 2.249 50 30 CEEALO COc1ccc2oc(=O)cc(C[N@H+](C)CCC#N)c2c1 ZINC000020446863 171206728 /nfs/dbraw/zinc/20/67/28/171206728.db2.gz DNKDOSAQPBTSGR-UHFFFAOYSA-N 1 2 272.304 2.147 50 30 CEEALO COc1ccc2oc(=O)cc(C[N@@H+](C)CCC#N)c2c1 ZINC000020446863 171206730 /nfs/dbraw/zinc/20/67/30/171206730.db2.gz DNKDOSAQPBTSGR-UHFFFAOYSA-N 1 2 272.304 2.147 50 30 CEEALO Cc1cc(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)on1 ZINC000022250777 171382635 /nfs/dbraw/zinc/38/26/35/171382635.db2.gz SDKGIKLJNLSFTD-UHFFFAOYSA-N 1 2 296.374 2.173 50 30 CEEALO Cc1cc(C[NH+]2CCN(Cc3ccc(C#N)cc3)CC2)on1 ZINC000022250777 171382636 /nfs/dbraw/zinc/38/26/36/171382636.db2.gz SDKGIKLJNLSFTD-UHFFFAOYSA-N 1 2 296.374 2.173 50 30 CEEALO C[C@@H](c1ccon1)[N@H+](C)Cc1cc(C#CCO)cs1 ZINC000216001935 414842360 /nfs/dbraw/zinc/84/23/60/414842360.db2.gz WPGCJRKUFKNESK-NSHDSACASA-N 1 2 276.361 2.273 50 30 CEEALO C[C@@H](c1ccon1)[N@@H+](C)Cc1cc(C#CCO)cs1 ZINC000216001935 414842363 /nfs/dbraw/zinc/84/23/63/414842363.db2.gz WPGCJRKUFKNESK-NSHDSACASA-N 1 2 276.361 2.273 50 30 CEEALO Cn1c(CCNc2nccnc2C#N)[nH+]c2ccc(F)cc21 ZINC000077209619 177235279 /nfs/dbraw/zinc/23/52/79/177235279.db2.gz LLUSSCIAKFHEHU-UHFFFAOYSA-N 1 2 296.309 2.029 50 30 CEEALO CC(C)(C)OC(=O)N1CCC(C#N)([NH+]2CCCC2)CC1 ZINC000034924988 278381205 /nfs/dbraw/zinc/38/12/05/278381205.db2.gz FWRYMXJQVHVJHC-UHFFFAOYSA-N 1 2 279.384 2.375 50 30 CEEALO C=CCc1cc(OC)ccc1OCC[NH+]1CCOCC1 ZINC000020117984 527245575 /nfs/dbraw/zinc/24/55/75/527245575.db2.gz PVOMIHQCUJWBAZ-UHFFFAOYSA-N 1 2 277.364 2.135 50 30 CEEALO CCN(Cc1ccco1)c1[nH+]cnc2c1cnn2CCC#N ZINC000097200191 528850196 /nfs/dbraw/zinc/85/01/96/528850196.db2.gz DPYCBKKJSLQPBE-UHFFFAOYSA-N 1 2 296.334 2.359 50 30 CEEALO C#CCCC1(CCC(=O)N2CCn3c(C)c(C)[nH+]c3C2)N=N1 ZINC000952882645 815075891 /nfs/dbraw/zinc/07/58/91/815075891.db2.gz WHVJAMYAGUCKNQ-UHFFFAOYSA-N 1 2 299.378 2.198 50 30 CEEALO N#Cc1ccc(NCc2ccc(-n3cc[nH+]c3)nc2)nc1 ZINC000036397371 361847046 /nfs/dbraw/zinc/84/70/46/361847046.db2.gz DLZHIEGVSPZYPI-UHFFFAOYSA-N 1 2 276.303 2.146 50 30 CEEALO C/N=C1/NC(=O)/C(=C\c2ccc(N(C)C(C)C)[nH+]c2)S1 ZINC000606445626 347474195 /nfs/dbraw/zinc/47/41/95/347474195.db2.gz WCMISKPIKSIJFM-YRNVUSSQSA-N 1 2 290.392 2.116 50 30 CEEALO Cc1nnc([C@@H]2C[N@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107056686 186158074 /nfs/dbraw/zinc/15/80/74/186158074.db2.gz DYMWRQLDYJLVOJ-ABAIWWIYSA-N 1 2 297.362 2.119 50 30 CEEALO Cc1nnc([C@@H]2C[N@@H+]([C@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000107056686 186158076 /nfs/dbraw/zinc/15/80/76/186158076.db2.gz DYMWRQLDYJLVOJ-ABAIWWIYSA-N 1 2 297.362 2.119 50 30 CEEALO CC(C)C[C@H](C#N)NC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000069562326 362980130 /nfs/dbraw/zinc/98/01/30/362980130.db2.gz OWSRANUZCFUJEQ-CYBMUJFWSA-N 1 2 291.420 2.161 50 30 CEEALO CC(C)C[C@H](C#N)NC(=O)C[N@H+]1CCc2sccc2C1 ZINC000069562326 362980133 /nfs/dbraw/zinc/98/01/33/362980133.db2.gz OWSRANUZCFUJEQ-CYBMUJFWSA-N 1 2 291.420 2.161 50 30 CEEALO N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc[nH+]cc1 ZINC000072275625 363124902 /nfs/dbraw/zinc/12/49/02/363124902.db2.gz GXNVAIWTNIVKCN-UHFFFAOYSA-N 1 2 293.735 2.407 50 30 CEEALO Cc1[nH]c(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)cc1C#N ZINC000670473270 540429520 /nfs/dbraw/zinc/42/95/20/540429520.db2.gz NKVQAEQRPXAQTE-LBPRGKRZSA-N 1 2 269.352 2.298 50 30 CEEALO Cc1[nH]c(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)cc1C#N ZINC000670473270 540429522 /nfs/dbraw/zinc/42/95/22/540429522.db2.gz NKVQAEQRPXAQTE-LBPRGKRZSA-N 1 2 269.352 2.298 50 30 CEEALO N#C[C@H](C[N@@H+]1CCc2ccccc2C1)[C@@H](O)c1ccncc1 ZINC000012537011 361389816 /nfs/dbraw/zinc/38/98/16/361389816.db2.gz AAKNPQBQTLIYBB-MSOLQXFVSA-N 1 2 293.370 2.313 50 30 CEEALO N#C[C@H](C[N@H+]1CCc2ccccc2C1)[C@@H](O)c1ccncc1 ZINC000012537011 361389819 /nfs/dbraw/zinc/38/98/19/361389819.db2.gz AAKNPQBQTLIYBB-MSOLQXFVSA-N 1 2 293.370 2.313 50 30 CEEALO C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC[N@@H+](C)C1 ZINC000019866396 361562789 /nfs/dbraw/zinc/56/27/89/361562789.db2.gz GCBOMIAEDMPPPB-UHFFFAOYSA-N 1 2 293.417 2.294 50 30 CEEALO C=CCn1c(=O)c2c([nH]c1=S)sc1c2CC[N@H+](C)C1 ZINC000019866396 361562793 /nfs/dbraw/zinc/56/27/93/361562793.db2.gz GCBOMIAEDMPPPB-UHFFFAOYSA-N 1 2 293.417 2.294 50 30 CEEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCNC(=O)C2)cc1 ZINC000023624505 361602441 /nfs/dbraw/zinc/60/24/41/361602441.db2.gz IEAHGMSALMVCRE-UHFFFAOYSA-N 1 2 291.354 2.157 50 30 CEEALO N#Cc1ccccc1-c1ccc(C[N@H+]2CCNC(=O)C2)cc1 ZINC000023624505 361602444 /nfs/dbraw/zinc/60/24/44/361602444.db2.gz IEAHGMSALMVCRE-UHFFFAOYSA-N 1 2 291.354 2.157 50 30 CEEALO Cc1ccc(S(=O)(=O)OC2C[NH+](C(C)(C)C)C2)cc1 ZINC000026422652 361640131 /nfs/dbraw/zinc/64/01/31/361640131.db2.gz OGMMGLKVYASIPU-UHFFFAOYSA-N 1 2 283.393 2.183 50 30 CEEALO CC(C)Cc1nc(C#N)c(NCCCn2cc[nH+]c2)o1 ZINC000027061432 361648785 /nfs/dbraw/zinc/64/87/85/361648785.db2.gz DAQMTGZZEPMPQQ-UHFFFAOYSA-N 1 2 273.340 2.443 50 30 CEEALO C[N@H+](CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F ZINC000095469902 364388795 /nfs/dbraw/zinc/38/87/95/364388795.db2.gz SSRXDPLVLYIXGI-UHFFFAOYSA-N 1 2 277.343 2.044 50 30 CEEALO C[N@@H+](CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F ZINC000095469902 364388801 /nfs/dbraw/zinc/38/88/01/364388801.db2.gz SSRXDPLVLYIXGI-UHFFFAOYSA-N 1 2 277.343 2.044 50 30 CEEALO COc1ccc(/C=C2/C(=[NH+]N)C3CCN2CC3)cc1OC ZINC000252624761 371460737 /nfs/dbraw/zinc/46/07/37/371460737.db2.gz PUPHJWFMGTXKHR-QWFQEAHRSA-N 1 2 287.363 2.085 50 30 CEEALO C=C(Br)C[N@@H+]1C[C@@]2(CCOC2)OC(C)(C)C1 ZINC000369557159 373454994 /nfs/dbraw/zinc/45/49/94/373454994.db2.gz SMAZFHJTCLREIS-GFCCVEGCSA-N 1 2 290.201 2.165 50 30 CEEALO C=C(Br)C[N@H+]1C[C@@]2(CCOC2)OC(C)(C)C1 ZINC000369557159 373454996 /nfs/dbraw/zinc/45/49/96/373454996.db2.gz SMAZFHJTCLREIS-GFCCVEGCSA-N 1 2 290.201 2.165 50 30 CEEALO C=CCn1cc(C[NH2+][C@H](CC)c2nc(C)no2)c(C)n1 ZINC000055060797 394561064 /nfs/dbraw/zinc/56/10/64/394561064.db2.gz MMRGPBOUHKPFAX-CYBMUJFWSA-N 1 2 275.356 2.310 50 30 CEEALO C=CCN(Cc1ccc(F)cc1)C(=O)Cc1c[nH+]c[nH]1 ZINC000055089614 394561090 /nfs/dbraw/zinc/56/10/90/394561090.db2.gz JPOUNDZOBDRTJV-UHFFFAOYSA-N 1 2 273.311 2.306 50 30 CEEALO Cc1ccccc1O[C@@H](C)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004832479 326812293 /nfs/dbraw/zinc/81/22/93/326812293.db2.gz VKOSCQAIDJGWOF-LBPRGKRZSA-N 1 2 299.330 2.021 50 30 CEEALO COc1cc(NC(=O)Cn2cc[nH+]c2)cc(OC)c1 ZINC000010809372 326829632 /nfs/dbraw/zinc/82/96/32/326829632.db2.gz KWLMITDATIFIOG-UHFFFAOYSA-N 1 2 261.281 2.189 50 30 CEEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cccc(C)c2)CC1 ZINC000013324100 526456464 /nfs/dbraw/zinc/45/64/64/526456464.db2.gz HUMLWNDNGVDKFD-OAHLLOKOSA-N 1 2 288.391 2.093 50 30 CEEALO C[C@H]1CC[C@H](Nc2n[nH]c([NH+]=CN(C)C)n2)C[C@@H]1C ZINC000216698873 538883465 /nfs/dbraw/zinc/88/34/65/538883465.db2.gz ZWHQCCGYZKFVLV-VJGSYMBGSA-N 1 2 264.377 2.263 50 30 CEEALO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1ccncc1 ZINC000095531875 185005224 /nfs/dbraw/zinc/00/52/24/185005224.db2.gz OPYHTOYKSPUYPY-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO C(#Cc1ccccc1)C[NH+]1CCN(c2ccccn2)CC1 ZINC000000392602 136379201 /nfs/dbraw/zinc/37/92/01/136379201.db2.gz HNWYYHNINIJIQN-UHFFFAOYSA-N 1 2 277.371 2.255 50 30 CEEALO C[N@@H+](Cc1ccc(C#N)cc1)Cn1cc(Cl)cn1 ZINC000058263850 362615204 /nfs/dbraw/zinc/61/52/04/362615204.db2.gz JWJXJHATFJEQCA-UHFFFAOYSA-N 1 2 260.728 2.498 50 30 CEEALO C[N@H+](Cc1ccc(C#N)cc1)Cn1cc(Cl)cn1 ZINC000058263850 362615209 /nfs/dbraw/zinc/61/52/09/362615209.db2.gz JWJXJHATFJEQCA-UHFFFAOYSA-N 1 2 260.728 2.498 50 30 CEEALO C[C@]([NH2+]Cc1ccc(C#N)cc1F)(C(N)=O)c1ccccc1 ZINC000058439559 362629604 /nfs/dbraw/zinc/62/96/04/362629604.db2.gz MVGMWCFOXQUTME-QGZVFWFLSA-N 1 2 297.333 2.188 50 30 CEEALO COC(=O)[C@H](C)[N@H+](Cc1ccc(C#N)cc1)C1CC1 ZINC000069563275 362979333 /nfs/dbraw/zinc/97/93/33/362979333.db2.gz UAWPVPRBSDYPKC-NSHDSACASA-N 1 2 258.321 2.084 50 30 CEEALO COC(=O)[C@H](C)[N@@H+](Cc1ccc(C#N)cc1)C1CC1 ZINC000069563275 362979338 /nfs/dbraw/zinc/97/93/38/362979338.db2.gz UAWPVPRBSDYPKC-NSHDSACASA-N 1 2 258.321 2.084 50 30 CEEALO C[C@@H]1C[N@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)CCO1 ZINC000071840971 363116904 /nfs/dbraw/zinc/11/69/04/363116904.db2.gz UXRRCZOGFDOVDQ-CYBMUJFWSA-N 1 2 282.347 2.100 50 30 CEEALO C[C@@H]1C[N@@H+](Cn2ccc(-c3ccc(C#N)cc3)n2)CCO1 ZINC000071840971 363116909 /nfs/dbraw/zinc/11/69/09/363116909.db2.gz UXRRCZOGFDOVDQ-CYBMUJFWSA-N 1 2 282.347 2.100 50 30 CEEALO Cc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000018122430 361515190 /nfs/dbraw/zinc/51/51/90/361515190.db2.gz DCDJBGSHDAIGTE-UHFFFAOYSA-N 1 2 279.409 2.025 50 30 CEEALO CCCCN1CNC(Nc2nc(C)c3ccccc3n2)=[NH+]C1 ZINC000019320750 361527284 /nfs/dbraw/zinc/52/72/84/361527284.db2.gz IOPWJDNGHOADOY-UHFFFAOYSA-N 1 2 298.394 2.136 50 30 CEEALO C=CCn1c(=[NH2+])n(C[C@H](O)c2ccco2)c2ccccc21 ZINC000019790017 361553449 /nfs/dbraw/zinc/55/34/49/361553449.db2.gz NCSHWNMWZPLFNG-AWEZNQCLSA-N 1 2 283.331 2.435 50 30 CEEALO C=C(Cl)C[N@@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000089893908 364013671 /nfs/dbraw/zinc/01/36/71/364013671.db2.gz UXEPITPFOUVBAN-ZDUSSCGKSA-N 1 2 264.756 2.302 50 30 CEEALO C=C(Cl)C[N@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000089893908 364013677 /nfs/dbraw/zinc/01/36/77/364013677.db2.gz UXEPITPFOUVBAN-ZDUSSCGKSA-N 1 2 264.756 2.302 50 30 CEEALO C=C(Br)CNc1nc[nH+]c(N)c1Cl ZINC000236360801 370587288 /nfs/dbraw/zinc/58/72/88/370587288.db2.gz MCWPUONIOSZJTQ-UHFFFAOYSA-N 1 2 263.526 2.033 50 30 CEEALO C=C(Br)CNc1[nH+]cnc(N)c1Cl ZINC000236360801 370587293 /nfs/dbraw/zinc/58/72/93/370587293.db2.gz MCWPUONIOSZJTQ-UHFFFAOYSA-N 1 2 263.526 2.033 50 30 CEEALO N#CCCC[NH+]1CCN(c2cc(F)ccc2F)CC1 ZINC000084344392 135033103 /nfs/dbraw/zinc/03/31/03/135033103.db2.gz AEPKVWWFRQNKIM-UHFFFAOYSA-N 1 2 265.307 2.391 50 30 CEEALO CN(C)/C=[NH+]/c1ncnc2c1cnn2-c1ccccc1 ZINC000004070923 394455044 /nfs/dbraw/zinc/45/50/44/394455044.db2.gz JOTUSZZJMHEFRW-LICLKQGHSA-N 1 2 266.308 2.037 50 30 CEEALO C=C(Cl)C[N@@H+](C)[C@H](CO)c1ccc(OC)cc1 ZINC000071904931 394589746 /nfs/dbraw/zinc/58/97/46/394589746.db2.gz NRFRNFWMSHKVIF-CYBMUJFWSA-N 1 2 255.745 2.413 50 30 CEEALO C=C(Cl)C[N@H+](C)[C@H](CO)c1ccc(OC)cc1 ZINC000071904931 394589748 /nfs/dbraw/zinc/58/97/48/394589748.db2.gz NRFRNFWMSHKVIF-CYBMUJFWSA-N 1 2 255.745 2.413 50 30 CEEALO Cc1cc(N2CCc3nc(N)sc3C2)c(C#N)c(C)[nH+]1 ZINC000095430783 394672812 /nfs/dbraw/zinc/67/28/12/394672812.db2.gz HUSRFJOYZSQCPQ-UHFFFAOYSA-N 1 2 285.376 2.172 50 30 CEEALO CC[N@@H+](CC(=O)N(C)Cc1ccccc1)C[C@H](C)C#N ZINC000060038344 400239625 /nfs/dbraw/zinc/23/96/25/400239625.db2.gz LWRNJOTYBYTAJO-CQSZACIVSA-N 1 2 273.380 2.127 50 30 CEEALO CC[N@H+](CC(=O)N(C)Cc1ccccc1)C[C@H](C)C#N ZINC000060038344 400239628 /nfs/dbraw/zinc/23/96/28/400239628.db2.gz LWRNJOTYBYTAJO-CQSZACIVSA-N 1 2 273.380 2.127 50 30 CEEALO O=[N+]([O-])c1ccc(-n2cccc2/C=[NH+]\CCCO)cc1 ZINC000100466062 400247904 /nfs/dbraw/zinc/24/79/04/400247904.db2.gz HCAQOBAKUUKVSH-PTNGSMBKSA-N 1 2 273.292 2.187 50 30 CEEALO C[C@H](c1ccon1)[N@H+](C)Cc1cc(C#CCO)cs1 ZINC000216001982 414842527 /nfs/dbraw/zinc/84/25/27/414842527.db2.gz WPGCJRKUFKNESK-LLVKDONJSA-N 1 2 276.361 2.273 50 30 CEEALO C[C@H](c1ccon1)[N@@H+](C)Cc1cc(C#CCO)cs1 ZINC000216001982 414842532 /nfs/dbraw/zinc/84/25/32/414842532.db2.gz WPGCJRKUFKNESK-LLVKDONJSA-N 1 2 276.361 2.273 50 30 CEEALO Cc1cc(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)no1 ZINC000071837424 176273901 /nfs/dbraw/zinc/27/39/01/176273901.db2.gz SBJASPHPAYSEIA-UHFFFAOYSA-N 1 2 296.374 2.173 50 30 CEEALO C=CCCO[C@@H](C)C(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000068569302 518703718 /nfs/dbraw/zinc/70/37/18/518703718.db2.gz UZNZAKLPMYYOHW-ZDUSSCGKSA-N 1 2 287.363 2.240 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(OCC)cc2)CC1 ZINC000055060294 518864353 /nfs/dbraw/zinc/86/43/53/518864353.db2.gz CJCCRMFUEMHVFZ-UHFFFAOYSA-N 1 2 274.364 2.029 50 30 CEEALO Cc1cc(C)n(C2C[NH+](Cc3ccc(C#N)cc3)C2)n1 ZINC000069538075 524500315 /nfs/dbraw/zinc/50/03/15/524500315.db2.gz XFDYZZQSAYURKX-UHFFFAOYSA-N 1 2 266.348 2.429 50 30 CEEALO CN(C)c1cc(CNC(=O)Nc2ccc(C#N)cc2)cc[nH+]1 ZINC000036397978 361846728 /nfs/dbraw/zinc/84/67/28/361846728.db2.gz LZPJQSLASHIWBX-UHFFFAOYSA-N 1 2 295.346 2.341 50 30 CEEALO C=C(Cl)C[NH+]1CCN(c2ccccc2O)CC1 ZINC000040466061 361993822 /nfs/dbraw/zinc/99/38/22/361993822.db2.gz SNDSEKWNOAVLGD-UHFFFAOYSA-N 1 2 252.745 2.267 50 30 CEEALO CCOC(=O)c1c(C)c(C(=O)OC)sc1/[NH+]=C/N(C)C ZINC000012625243 361394075 /nfs/dbraw/zinc/39/40/75/361394075.db2.gz LZXBIJDEHQVRHE-VGOFMYFVSA-N 1 2 298.364 2.241 50 30 CEEALO Cc1cccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)c1 ZINC000013125029 361419985 /nfs/dbraw/zinc/41/99/85/361419985.db2.gz YQLFGAGCBRIDNT-UHFFFAOYSA-N 1 2 255.325 2.460 50 30 CEEALO Clc1ccccc1OCC#CC[NH+]1CCOCC1 ZINC000016623402 361494037 /nfs/dbraw/zinc/49/40/37/361494037.db2.gz NFQQRFJHHGVVSE-UHFFFAOYSA-N 1 2 265.740 2.054 50 30 CEEALO N#Cc1ncn(C[NH+]2CCC(Cc3ccccc3)CC2)n1 ZINC000097134799 364459677 /nfs/dbraw/zinc/45/96/77/364459677.db2.gz RTLYWJVBRHJJGU-UHFFFAOYSA-N 1 2 281.363 2.062 50 30 CEEALO C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2F)C[C@@]2(CCOC2)O1 ZINC000280203625 375129954 /nfs/dbraw/zinc/12/99/54/375129954.db2.gz IETFNRKAKOOXBM-MLGOLLRUSA-N 1 2 290.338 2.077 50 30 CEEALO C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2F)C[C@@]2(CCOC2)O1 ZINC000280203625 375129961 /nfs/dbraw/zinc/12/99/61/375129961.db2.gz IETFNRKAKOOXBM-MLGOLLRUSA-N 1 2 290.338 2.077 50 30 CEEALO Cn1cc([C@@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)cn1 ZINC000071876868 394590251 /nfs/dbraw/zinc/59/02/51/394590251.db2.gz YXPIMYRKGUDXMG-JSGCOSHPSA-N 1 2 257.341 2.001 50 30 CEEALO Cn1cc([C@@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)cn1 ZINC000071876868 394590253 /nfs/dbraw/zinc/59/02/53/394590253.db2.gz YXPIMYRKGUDXMG-JSGCOSHPSA-N 1 2 257.341 2.001 50 30 CEEALO CCOC(=O)C1CC[NH+](Cc2cc(C#N)ccc2F)CC1 ZINC000020362223 171161200 /nfs/dbraw/zinc/16/12/00/171161200.db2.gz YVINEAWTTUXDSC-UHFFFAOYSA-N 1 2 290.338 2.472 50 30 CEEALO CCCCC[C@H]1C[C@@H](CC#CC[NH+]2CCOCC2)C(=O)O1 ZINC000020436901 171202280 /nfs/dbraw/zinc/20/22/80/171202280.db2.gz QAANQFFTQRKOJX-CVEARBPZSA-N 1 2 293.407 2.224 50 30 CEEALO Cc1[nH]c[nH+]c1-c1cc(-c2cc[nH]c2)nc(N)c1C#N ZINC000071422148 176160836 /nfs/dbraw/zinc/16/08/36/176160836.db2.gz CIYNOBMTZLTQHV-UHFFFAOYSA-N 1 2 264.292 2.229 50 30 CEEALO N#Cc1c(C[NH+]2CCSCC2)cn2ccccc12 ZINC000071852395 176277535 /nfs/dbraw/zinc/27/75/35/176277535.db2.gz WOKJRUMPLVRDAO-UHFFFAOYSA-N 1 2 257.362 2.360 50 30 CEEALO CC[C@@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004200277 529247085 /nfs/dbraw/zinc/24/70/85/529247085.db2.gz FQDYPTDWNSDRLX-CQSZACIVSA-N 1 2 299.330 2.103 50 30 CEEALO C=C(C)CNC(=O)NCc1[nH+]ccn1Cc1ccccc1 ZINC000156453124 344442448 /nfs/dbraw/zinc/44/24/48/344442448.db2.gz NJXKWGXZIVXZIB-UHFFFAOYSA-N 1 2 284.363 2.307 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1ccc(F)cc1F ZINC000065554272 362836410 /nfs/dbraw/zinc/83/64/10/362836410.db2.gz DZUYJLNEPZBPHR-JTQLQIEISA-N 1 2 268.307 2.087 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1ccc(F)cc1F ZINC000065554272 362836417 /nfs/dbraw/zinc/83/64/17/362836417.db2.gz DZUYJLNEPZBPHR-JTQLQIEISA-N 1 2 268.307 2.087 50 30 CEEALO CC(C)(C)OC(=O)N[C@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000110588725 186304532 /nfs/dbraw/zinc/30/45/32/186304532.db2.gz BUZDEDNRBJZCRP-OLZOCXBDSA-N 1 2 292.383 2.029 50 30 CEEALO CC(C)(C)OC(=O)N[C@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000110588725 186304533 /nfs/dbraw/zinc/30/45/33/186304533.db2.gz BUZDEDNRBJZCRP-OLZOCXBDSA-N 1 2 292.383 2.029 50 30 CEEALO Cc1nnc([C@@H]2C[N@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048314 363512721 /nfs/dbraw/zinc/51/27/21/363512721.db2.gz DYMWRQLDYJLVOJ-NHYWBVRUSA-N 1 2 297.362 2.119 50 30 CEEALO Cc1nnc([C@@H]2C[N@@H+]([C@@H](C)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048314 363512723 /nfs/dbraw/zinc/51/27/23/363512723.db2.gz DYMWRQLDYJLVOJ-NHYWBVRUSA-N 1 2 297.362 2.119 50 30 CEEALO C[C@@H](c1nc2ccccc2s1)[NH+]1CCN(CC#N)CC1 ZINC000029159048 361681806 /nfs/dbraw/zinc/68/18/06/361681806.db2.gz VSPOPWRCWNCWEZ-LBPRGKRZSA-N 1 2 286.404 2.498 50 30 CEEALO Cc1ccccc1OCCN1CC[NH+](CCCC#N)CC1 ZINC000095394086 364356263 /nfs/dbraw/zinc/35/62/63/364356263.db2.gz KJAQGWYBEGSCHC-UHFFFAOYSA-N 1 2 287.407 2.295 50 30 CEEALO C=CCN(Cc1[nH+]ccn1Cc1ccccc1)C(=O)COC ZINC000096279556 364420510 /nfs/dbraw/zinc/42/05/10/364420510.db2.gz JFUDWXPNKHMUDW-UHFFFAOYSA-N 1 2 299.374 2.092 50 30 CEEALO N#Cc1cccnc1N1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097200864 364475925 /nfs/dbraw/zinc/47/59/25/364475925.db2.gz SWUCJDYSYZCCHY-CYBMUJFWSA-N 1 2 279.347 2.287 50 30 CEEALO CC[N@H+](CC(=O)Nc1nncs1)Cc1ccco1 ZINC000049000810 284372673 /nfs/dbraw/zinc/37/26/73/284372673.db2.gz LSIZGIUTBHPACL-UHFFFAOYSA-N 1 2 266.326 2.241 50 30 CEEALO CC[N@@H+](CC(=O)Nc1nncs1)Cc1ccco1 ZINC000049000810 284372675 /nfs/dbraw/zinc/37/26/75/284372675.db2.gz LSIZGIUTBHPACL-UHFFFAOYSA-N 1 2 266.326 2.241 50 30 CEEALO Cc1c[nH]c([C@@H](C)NC(=O)c2ccccc2C#N)[nH+]1 ZINC000243892969 131083374 /nfs/dbraw/zinc/08/33/74/131083374.db2.gz AMUWJFZTRBHHAK-SNVBAGLBSA-N 1 2 254.293 2.081 50 30 CEEALO C=CC[C@@H](CC)NC(=O)NCc1ccc[nH+]c1N(C)C ZINC000252487678 131135062 /nfs/dbraw/zinc/13/50/62/131135062.db2.gz HZMOAWRIYGOKSS-CYBMUJFWSA-N 1 2 276.384 2.302 50 30 CEEALO C[N@@H+](Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccncc1 ZINC000058032743 394564080 /nfs/dbraw/zinc/56/40/80/394564080.db2.gz IBJIRSZCRQDBDS-IAGOWNOFSA-N 1 2 281.359 2.387 50 30 CEEALO C[N@H+](Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccncc1 ZINC000058032743 394564082 /nfs/dbraw/zinc/56/40/82/394564082.db2.gz IBJIRSZCRQDBDS-IAGOWNOFSA-N 1 2 281.359 2.387 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1nc2c(s1)CCCC2 ZINC000096448010 526631451 /nfs/dbraw/zinc/63/14/51/526631451.db2.gz SMUXBUHEDYMUED-NSHDSACASA-N 1 2 293.436 2.144 50 30 CEEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1nc2c(s1)CCCC2 ZINC000096448010 526631456 /nfs/dbraw/zinc/63/14/56/526631456.db2.gz SMUXBUHEDYMUED-NSHDSACASA-N 1 2 293.436 2.144 50 30 CEEALO C#CCCC1(CCC(=O)N2CCC[C@H]2Cn2cc[nH+]c2)N=N1 ZINC000952879825 815073823 /nfs/dbraw/zinc/07/38/23/815073823.db2.gz BILJGOVHLCBBNC-AWEZNQCLSA-N 1 2 299.378 2.230 50 30 CEEALO C=CCc1cc(C[NH+]2CC(O)C2)ccc1OC(C)C ZINC000820505633 810554065 /nfs/dbraw/zinc/55/40/65/810554065.db2.gz JJSKVPKNNPXHJZ-UHFFFAOYSA-N 1 2 261.365 2.379 50 30 CEEALO C[C@@]([NH2+]Cc1ccc(C#N)cc1F)(C(N)=O)c1ccccc1 ZINC000058439561 362629238 /nfs/dbraw/zinc/62/92/38/362629238.db2.gz MVGMWCFOXQUTME-KRWDZBQOSA-N 1 2 297.333 2.188 50 30 CEEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1 ZINC000072277937 363125423 /nfs/dbraw/zinc/12/54/23/363125423.db2.gz GYIJGUPVMOWLKA-NSHDSACASA-N 1 2 275.352 2.008 50 30 CEEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(C(C)(C)C)on1 ZINC000072277937 363125429 /nfs/dbraw/zinc/12/54/29/363125429.db2.gz GYIJGUPVMOWLKA-NSHDSACASA-N 1 2 275.352 2.008 50 30 CEEALO C[N@@H+](Cc1ccon1)Cc1ccc(C#CC(C)(C)O)s1 ZINC000670457257 540419655 /nfs/dbraw/zinc/41/96/55/540419655.db2.gz AKHXIKWSSMGKDT-UHFFFAOYSA-N 1 2 290.388 2.491 50 30 CEEALO C[N@H+](Cc1ccon1)Cc1ccc(C#CC(C)(C)O)s1 ZINC000670457257 540419658 /nfs/dbraw/zinc/41/96/58/540419658.db2.gz AKHXIKWSSMGKDT-UHFFFAOYSA-N 1 2 290.388 2.491 50 30 CEEALO Cc1cccc(OCC#CC[NH+]2CCOCC2)c1C ZINC000016624271 361494701 /nfs/dbraw/zinc/49/47/01/361494701.db2.gz SPKKUVOULBHHJF-UHFFFAOYSA-N 1 2 259.349 2.018 50 30 CEEALO Cc1n[nH]c(C)c1[C@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000095980491 364396485 /nfs/dbraw/zinc/39/64/85/364396485.db2.gz HTSJWONLEWXNBQ-MRXNPFEDSA-N 1 2 296.374 2.472 50 30 CEEALO Cc1n[nH]c(C)c1[C@H]1COCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000095980491 364396490 /nfs/dbraw/zinc/39/64/90/364396490.db2.gz HTSJWONLEWXNBQ-MRXNPFEDSA-N 1 2 296.374 2.472 50 30 CEEALO Cc1nn(C)c(C)c1CNc1[nH+]c2ccc(C#N)cc2n1C ZINC000225640705 189760322 /nfs/dbraw/zinc/76/03/22/189760322.db2.gz WBNHOLJQISMRFE-UHFFFAOYSA-N 1 2 294.362 2.407 50 30 CEEALO O=C(N=NC=C1C=CC=CC1=O)C1=CC[N@@H+](CCO)C=C1 ZINC000409415872 375522098 /nfs/dbraw/zinc/52/20/98/375522098.db2.gz QXCNESQNQMCIDF-GMJMYNDESA-N 1 2 285.303 2.123 50 30 CEEALO O=C(N=NC=C1C=CC=CC1=O)C1=CC[N@H+](CCO)C=C1 ZINC000409415872 375522110 /nfs/dbraw/zinc/52/21/10/375522110.db2.gz QXCNESQNQMCIDF-GMJMYNDESA-N 1 2 285.303 2.123 50 30 CEEALO [NH2+]=C(NOC(=O)c1cccc(Cl)c1)c1ccncc1 ZINC000008553205 170339885 /nfs/dbraw/zinc/33/98/85/170339885.db2.gz CIXOJLSOMNDJOG-UHFFFAOYSA-N 1 2 275.695 2.212 50 30 CEEALO Cc1ccc(NC(=S)NN2CC[NH+](C)CC2)c(C)c1 ZINC000008684838 170345495 /nfs/dbraw/zinc/34/54/95/170345495.db2.gz CAZGUPBPCZYHEG-UHFFFAOYSA-N 1 2 278.425 2.164 50 30 CEEALO C#CC[N@@H+](C)Cc1ccc2c(c1Br)OCO2 ZINC000038816491 174156430 /nfs/dbraw/zinc/15/64/30/174156430.db2.gz NBBDYOBCSQPKAP-UHFFFAOYSA-N 1 2 282.137 2.243 50 30 CEEALO C#CC[N@H+](C)Cc1ccc2c(c1Br)OCO2 ZINC000038816491 174156432 /nfs/dbraw/zinc/15/64/32/174156432.db2.gz NBBDYOBCSQPKAP-UHFFFAOYSA-N 1 2 282.137 2.243 50 30 CEEALO N#Cc1cc(F)ccc1C[N@@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000069493442 175834881 /nfs/dbraw/zinc/83/48/81/175834881.db2.gz DYMWWGMGGVFSRG-MRXNPFEDSA-N 1 2 299.353 2.344 50 30 CEEALO N#Cc1cc(F)ccc1C[N@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000069493442 175834883 /nfs/dbraw/zinc/83/48/83/175834883.db2.gz DYMWWGMGGVFSRG-MRXNPFEDSA-N 1 2 299.353 2.344 50 30 CEEALO COCCOCCCNc1cc(C)[nH+]c(C)c1C#N ZINC000095967018 185045731 /nfs/dbraw/zinc/04/57/31/185045731.db2.gz ZLCYVCIHOLGOBW-UHFFFAOYSA-N 1 2 263.341 2.035 50 30 CEEALO C=CC[NH+](CC=C)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000032679785 361750912 /nfs/dbraw/zinc/75/09/12/361750912.db2.gz ALAKQISYTNWYAO-UHFFFAOYSA-N 1 2 288.347 2.070 50 30 CEEALO N#Cc1ccc2[nH+]cc(CNc3cccc(CO)c3)n2c1 ZINC000170608723 344486351 /nfs/dbraw/zinc/48/63/51/344486351.db2.gz VQSVWAWXGOFMAD-UHFFFAOYSA-N 1 2 278.315 2.310 50 30 CEEALO CCn1ncc(C[N@H+](C)Cc2cc(C#N)c(C)[nH]2)c1C ZINC000584902610 345003859 /nfs/dbraw/zinc/00/38/59/345003859.db2.gz FNZVLFPFKPCKLS-UHFFFAOYSA-N 1 2 271.368 2.352 50 30 CEEALO CCn1ncc(C[N@@H+](C)Cc2cc(C#N)c(C)[nH]2)c1C ZINC000584902610 345003860 /nfs/dbraw/zinc/00/38/60/345003860.db2.gz FNZVLFPFKPCKLS-UHFFFAOYSA-N 1 2 271.368 2.352 50 30 CEEALO C=C(Cl)CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000057598736 362587767 /nfs/dbraw/zinc/58/77/67/362587767.db2.gz RVQPGWMAXLAXDF-UHFFFAOYSA-N 1 2 280.799 2.436 50 30 CEEALO COC(=O)[C@@H](C)[N@H+](Cc1ccc(C#N)cc1)C1CC1 ZINC000069563277 362979430 /nfs/dbraw/zinc/97/94/30/362979430.db2.gz UAWPVPRBSDYPKC-LLVKDONJSA-N 1 2 258.321 2.084 50 30 CEEALO COC(=O)[C@@H](C)[N@@H+](Cc1ccc(C#N)cc1)C1CC1 ZINC000069563277 362979433 /nfs/dbraw/zinc/97/94/33/362979433.db2.gz UAWPVPRBSDYPKC-LLVKDONJSA-N 1 2 258.321 2.084 50 30 CEEALO C(=NNC1=[NH+]CCCCC1)c1ccc2c(c1)OCO2 ZINC000000265408 361154370 /nfs/dbraw/zinc/15/43/70/361154370.db2.gz HBOWBTJZEHFTPP-CXUHLZMHSA-N 1 2 259.309 2.311 50 30 CEEALO COC(=O)[C@H](C#N)C[C@H]1[NH2+]C(C)=Cc2ccccc21 ZINC000005485344 361333942 /nfs/dbraw/zinc/33/39/42/361333942.db2.gz WUTAGBNFYFJZOB-GXTWGEPZSA-N 1 2 256.305 2.395 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2csc(C)c2C)CC1 ZINC000016990820 361501469 /nfs/dbraw/zinc/50/14/69/361501469.db2.gz NICYCSAPDQAJSF-UHFFFAOYSA-N 1 2 264.394 2.309 50 30 CEEALO C=CCOc1ccc(Cl)cc1C(=O)N1CC[NH+](C)CC1 ZINC000019881223 361564618 /nfs/dbraw/zinc/56/46/18/361564618.db2.gz APXLTBGHLMETNR-UHFFFAOYSA-N 1 2 294.782 2.292 50 30 CEEALO CC[N@H+](Cc1ccoc1)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000095430640 364374644 /nfs/dbraw/zinc/37/46/44/364374644.db2.gz YRHFJIIHGHOGMU-OAHLLOKOSA-N 1 2 283.331 2.200 50 30 CEEALO CC[N@@H+](Cc1ccoc1)[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000095430640 364374652 /nfs/dbraw/zinc/37/46/52/364374652.db2.gz YRHFJIIHGHOGMU-OAHLLOKOSA-N 1 2 283.331 2.200 50 30 CEEALO C=CCOc1ccccc1C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197638 364474778 /nfs/dbraw/zinc/47/47/78/364474778.db2.gz XXLQITYNFCNEFY-CYBMUJFWSA-N 1 2 297.358 2.193 50 30 CEEALO CN(C)/C=[NH+]/c1ncc(C(=O)C(F)(F)F)s1 ZINC000100914831 364552854 /nfs/dbraw/zinc/55/28/54/364552854.db2.gz VTNJOKGSZCXXBT-YIXHJXPBSA-N 1 2 251.233 2.110 50 30 CEEALO COc1cc(N2CC[NH+]([C@H](C)CC#N)CC2)ccc1F ZINC000282854535 375596166 /nfs/dbraw/zinc/59/61/66/375596166.db2.gz SMNORZZTRBDRBW-GFCCVEGCSA-N 1 2 277.343 2.258 50 30 CEEALO Cn1n[o+]c(NC(=O)C(F)(F)F)c1-c1ccccc1 ZINC000002479981 169794399 /nfs/dbraw/zinc/79/43/99/169794399.db2.gz NLFRPZDXLZBAIP-UHFFFAOYSA-O 1 2 272.206 2.316 50 30 CEEALO C[N@H+](CC(=O)Nc1sccc1C#N)Cc1ccco1 ZINC000008199381 170324151 /nfs/dbraw/zinc/32/41/51/170324151.db2.gz CVLXHXCJQXVTAQ-UHFFFAOYSA-N 1 2 275.333 2.283 50 30 CEEALO C[N@@H+](CC(=O)Nc1sccc1C#N)Cc1ccco1 ZINC000008199381 170324152 /nfs/dbraw/zinc/32/41/52/170324152.db2.gz CVLXHXCJQXVTAQ-UHFFFAOYSA-N 1 2 275.333 2.283 50 30 CEEALO CCOC(=O)c1csc(NC(=O)C[NH+]2CCCCC2)n1 ZINC000020458765 171208997 /nfs/dbraw/zinc/20/89/97/171208997.db2.gz ASOYVPVSIVLCLP-UHFFFAOYSA-N 1 2 297.380 2.394 50 30 CEEALO N#Cc1cccc(NC(=O)NCCNc2cccc[nH+]2)c1 ZINC000043330109 175010140 /nfs/dbraw/zinc/01/01/40/175010140.db2.gz FATYVVGEFGHAIH-UHFFFAOYSA-N 1 2 281.319 2.187 50 30 CEEALO C[C@@H]1CC[C@H](Nc2n[nH]c([NH+]=CN(C)C)n2)C[C@@H]1C ZINC000216698828 287795147 /nfs/dbraw/zinc/79/51/47/287795147.db2.gz ZWHQCCGYZKFVLV-LSPVSCMCSA-N 1 2 264.377 2.263 50 30 CEEALO CCN(CC)c1nc(Cl)c(C#N)c2c1C[N@H+](C)CC2 ZINC000019118156 276120999 /nfs/dbraw/zinc/12/09/99/276120999.db2.gz QMKGWRMYAJKMBT-UHFFFAOYSA-N 1 2 278.787 2.441 50 30 CEEALO CCN(CC)c1nc(Cl)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000019118156 276121000 /nfs/dbraw/zinc/12/10/00/276121000.db2.gz QMKGWRMYAJKMBT-UHFFFAOYSA-N 1 2 278.787 2.441 50 30 CEEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCOCC2)O1 ZINC000019933814 281069043 /nfs/dbraw/zinc/06/90/43/281069043.db2.gz GURVJFZGQHVCSY-OAHLLOKOSA-N 1 2 251.370 2.060 50 30 CEEALO C=CCC[C@@H](C[NH+]1CCOCC1)Oc1ncc(Cl)cn1 ZINC000067673008 518711060 /nfs/dbraw/zinc/71/10/60/518711060.db2.gz RQYYQPLNLWUIEB-ZDUSSCGKSA-N 1 2 297.786 2.176 50 30 CEEALO C=CCc1ccccc1OCCOCC[NH+]1CCOCC1 ZINC000020118585 527260562 /nfs/dbraw/zinc/26/05/62/527260562.db2.gz OIBMFRHOJWKXDM-UHFFFAOYSA-N 1 2 291.391 2.143 50 30 CEEALO Nc1[nH+]c2ccccc2n1N=Cc1ccc([N+](=O)[O-])o1 ZINC000002393875 343351928 /nfs/dbraw/zinc/35/19/28/343351928.db2.gz ZPFPAYASEQZDLK-UHFFFAOYSA-N 1 2 271.236 2.002 50 30 CEEALO N#CCCn1ncc2c1nc[nH+]c2NCCc1ccsc1 ZINC000065520266 362830973 /nfs/dbraw/zinc/83/09/73/362830973.db2.gz KFCXEYFKBGPOBF-UHFFFAOYSA-N 1 2 298.375 2.456 50 30 CEEALO CN(C)c1ccc(C[N@@H+]2CCC[C@](C)(C#N)C2)cn1 ZINC000612406864 347880946 /nfs/dbraw/zinc/88/09/46/347880946.db2.gz VTCXPUBGTMCGTM-OAHLLOKOSA-N 1 2 258.369 2.273 50 30 CEEALO CN(C)c1ccc(C[N@H+]2CCC[C@](C)(C#N)C2)cn1 ZINC000612406864 347880948 /nfs/dbraw/zinc/88/09/48/347880948.db2.gz VTCXPUBGTMCGTM-OAHLLOKOSA-N 1 2 258.369 2.273 50 30 CEEALO N#Cc1cccc(N2CCC(Oc3cc[nH+]cc3)CC2)n1 ZINC000670471144 540428332 /nfs/dbraw/zinc/42/83/32/540428332.db2.gz DVZCYKFKQCDRJK-UHFFFAOYSA-N 1 2 280.331 2.396 50 30 CEEALO C/[NH+]=C(/SCc1ccc(Cl)cc1)N1CCC(=O)N1 ZINC000001395516 361203121 /nfs/dbraw/zinc/20/31/21/361203121.db2.gz JVOQRANCNKDCTH-WYMLVPIESA-N 1 2 283.784 2.296 50 30 CEEALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc(Cl)c1 ZINC000082136032 363752017 /nfs/dbraw/zinc/75/20/17/363752017.db2.gz MGTMKYZRPOXGJF-JTQLQIEISA-N 1 2 267.716 2.246 50 30 CEEALO N#Cc1cc(NC(=O)[C@@H]2CCn3cc[nH+]c3C2)ccc1F ZINC000095431883 364374095 /nfs/dbraw/zinc/37/40/95/364374095.db2.gz PRHKZXLDACQLBO-SNVBAGLBSA-N 1 2 284.294 2.095 50 30 CEEALO CC[N@H+](CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F ZINC000095469900 364388828 /nfs/dbraw/zinc/38/88/28/364388828.db2.gz CFAAOSZMDGHNCK-UHFFFAOYSA-N 1 2 291.370 2.434 50 30 CEEALO CC[N@@H+](CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F ZINC000095469900 364388830 /nfs/dbraw/zinc/38/88/30/364388830.db2.gz CFAAOSZMDGHNCK-UHFFFAOYSA-N 1 2 291.370 2.434 50 30 CEEALO N#Cc1ccc(C[NH+]2CCN(Cc3cncs3)CC2)cc1 ZINC000349618242 369353201 /nfs/dbraw/zinc/35/32/01/369353201.db2.gz VGXIAQGFDYWDCQ-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO N#Cc1ccc(CN2CC[NH+](Cc3cncs3)CC2)cc1 ZINC000349618242 369353204 /nfs/dbraw/zinc/35/32/04/369353204.db2.gz VGXIAQGFDYWDCQ-UHFFFAOYSA-N 1 2 298.415 2.333 50 30 CEEALO Cc1nc(N2CCN(c3ccc(C#N)cc3F)CC2)cc[nH+]1 ZINC000266424205 372045748 /nfs/dbraw/zinc/04/57/48/372045748.db2.gz SKIIUFJSDFEMCU-UHFFFAOYSA-N 1 2 297.337 2.122 50 30 CEEALO O=C1c2ccccc2N2C(=O)/C(=C/[NH+]3CCCCC3)C=C12 ZINC000004471923 296440323 /nfs/dbraw/zinc/44/03/23/296440323.db2.gz LIDWMRVCDBDQRG-VAWYXSNFSA-N 1 2 280.327 2.483 50 30 CEEALO C=CC[NH+]1CCN(C(=O)COc2ccccc2Cl)CC1 ZINC000020160924 394471415 /nfs/dbraw/zinc/47/14/15/394471415.db2.gz MRQXFGBHVFRRSX-UHFFFAOYSA-N 1 2 294.782 2.049 50 30 CEEALO C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@@H+]1CCCC#N ZINC000071890258 394590380 /nfs/dbraw/zinc/59/03/80/394590380.db2.gz JQEAURQERLVZCI-GFCCVEGCSA-N 1 2 267.373 2.231 50 30 CEEALO C[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1CCCC#N ZINC000071890258 394590384 /nfs/dbraw/zinc/59/03/84/394590384.db2.gz JQEAURQERLVZCI-GFCCVEGCSA-N 1 2 267.373 2.231 50 30 CEEALO Cc1ccc(C(N)=[NH+]OCC(=O)Nc2ccccc2)cc1 ZINC000040466397 174274836 /nfs/dbraw/zinc/27/48/36/174274836.db2.gz PRJVKQDNHWEKCM-UHFFFAOYSA-N 1 2 283.331 2.271 50 30 CEEALO NC(=[NH+]OCc1cnc2ccccc2c1)[C@H]1CCCO1 ZINC000284458307 328246113 /nfs/dbraw/zinc/24/61/13/328246113.db2.gz QOXQLMUUOKOTKS-CQSZACIVSA-N 1 2 271.320 2.203 50 30 CEEALO C=CC[C@H](CC)NC(=O)NCc1ccc[nH+]c1N(C)C ZINC000252487679 534372336 /nfs/dbraw/zinc/37/23/36/534372336.db2.gz HZMOAWRIYGOKSS-ZDUSSCGKSA-N 1 2 276.384 2.302 50 30 CEEALO C=CCC[C@H](C[NH+]1CCOCC1)Oc1ncc(Cl)cn1 ZINC000067673009 518720828 /nfs/dbraw/zinc/72/08/28/518720828.db2.gz RQYYQPLNLWUIEB-CYBMUJFWSA-N 1 2 297.786 2.176 50 30 CEEALO Cc1cccc(C(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000004986027 534628201 /nfs/dbraw/zinc/62/82/01/534628201.db2.gz FJIZQWQJQKBTLZ-UHFFFAOYSA-N 1 2 299.286 2.381 50 30 CEEALO C[C@@H]1c2ccsc2CC[N@H+]1CC(=O)N(C)C(C)(C)C#N ZINC000029194536 343399015 /nfs/dbraw/zinc/39/90/15/343399015.db2.gz BRJDKOLTPSIUKX-LLVKDONJSA-N 1 2 291.420 2.428 50 30 CEEALO C[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)N(C)C(C)(C)C#N ZINC000029194536 343399017 /nfs/dbraw/zinc/39/90/17/343399017.db2.gz BRJDKOLTPSIUKX-LLVKDONJSA-N 1 2 291.420 2.428 50 30 CEEALO N#Cc1ccc(N2CCC[C@H]([NH2+]Cc3ccn[nH]3)C2)c(F)c1 ZINC000068991371 362951877 /nfs/dbraw/zinc/95/18/77/362951877.db2.gz QPBDUPJDTXHAJH-AWEZNQCLSA-N 1 2 299.353 2.179 50 30 CEEALO CC(C)(CNc1ccc(C#N)cc1F)[NH+]1CCOCC1 ZINC000069383520 362964289 /nfs/dbraw/zinc/96/42/89/362964289.db2.gz YDKWRDKFCHRGGF-UHFFFAOYSA-N 1 2 277.343 2.220 50 30 CEEALO Cc1ncc(C[NH+]2CCN(c3ccc(C#N)cn3)CC2)s1 ZINC000071821848 363114691 /nfs/dbraw/zinc/11/46/91/363114691.db2.gz RGAUYKQJENLDNE-UHFFFAOYSA-N 1 2 299.403 2.040 50 30 CEEALO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000157195854 188303305 /nfs/dbraw/zinc/30/33/05/188303305.db2.gz BUZDEDNRBJZCRP-CHWSQXEVSA-N 1 2 292.383 2.029 50 30 CEEALO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000157195854 188303307 /nfs/dbraw/zinc/30/33/07/188303307.db2.gz BUZDEDNRBJZCRP-CHWSQXEVSA-N 1 2 292.383 2.029 50 30 CEEALO Cc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1C ZINC000013483386 361429759 /nfs/dbraw/zinc/42/97/59/361429759.db2.gz MDAKLRDCQMDZCC-UHFFFAOYSA-N 1 2 293.436 2.333 50 30 CEEALO Cc1cc(OCC#CC[NH+]2CCOCC2)ccc1Cl ZINC000016623172 361494470 /nfs/dbraw/zinc/49/44/70/361494470.db2.gz UDNLJIIBMJFLOB-UHFFFAOYSA-N 1 2 279.767 2.363 50 30 CEEALO CCCn1c(O)c(C[NH+]2CCCCC2)c(C)c(C#N)c1=O ZINC000019848622 361563302 /nfs/dbraw/zinc/56/33/02/361563302.db2.gz KDRPAVNTIGLFQF-UHFFFAOYSA-N 1 2 289.379 2.130 50 30 CEEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@H](C)C2)c(C#N)c1C ZINC000025948614 361632571 /nfs/dbraw/zinc/63/25/71/361632571.db2.gz XGUWDVUEDLRCOD-JTQLQIEISA-N 1 2 275.352 2.439 50 30 CEEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@H](C)C2)c(C#N)c1C ZINC000025948614 361632573 /nfs/dbraw/zinc/63/25/73/361632573.db2.gz XGUWDVUEDLRCOD-JTQLQIEISA-N 1 2 275.352 2.439 50 30 CEEALO N#Cc1cccc(C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)c1 ZINC000025007978 361618462 /nfs/dbraw/zinc/61/84/62/361618462.db2.gz HZYWYIQSAPVARI-UHFFFAOYSA-N 1 2 289.298 2.391 50 30 CEEALO COc1cc(C[N@H+](C)[C@@H](C)CC#N)cc2c1OCO2 ZINC000093090393 364140141 /nfs/dbraw/zinc/14/01/41/364140141.db2.gz WBNSWWGTQPYBGS-JTQLQIEISA-N 1 2 262.309 2.158 50 30 CEEALO COc1cc(C[N@@H+](C)[C@@H](C)CC#N)cc2c1OCO2 ZINC000093090393 364140142 /nfs/dbraw/zinc/14/01/42/364140142.db2.gz WBNSWWGTQPYBGS-JTQLQIEISA-N 1 2 262.309 2.158 50 30 CEEALO Cc1[nH]c2ccc(N(C)C(=O)c3cc(C#N)c[nH]3)cc2[nH+]1 ZINC000095430622 364374415 /nfs/dbraw/zinc/37/44/15/364374415.db2.gz QNRWZXVIEJIXMU-UHFFFAOYSA-N 1 2 279.303 2.348 50 30 CEEALO Cc1cc(NC[C@]2(O)CCCC2(C)C)c(C#N)c[nH+]1 ZINC000581999368 366846824 /nfs/dbraw/zinc/84/68/24/366846824.db2.gz WZZJAGFEAOULCB-OAHLLOKOSA-N 1 2 259.353 2.037 50 30 CEEALO CC(=Cc1cccc2[nH+]ccn21)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000225719180 370314009 /nfs/dbraw/zinc/31/40/09/370314009.db2.gz DJPQHPNHXMIWGZ-NTMALXAHSA-N 1 2 291.314 2.158 50 30 CEEALO C[N@@H+](Cc1cscn1)Cc1cc(C#CCO)cs1 ZINC000043698800 175096789 /nfs/dbraw/zinc/09/67/89/175096789.db2.gz QXKRSQPDKOAZMK-UHFFFAOYSA-N 1 2 278.402 2.180 50 30 CEEALO C[N@H+](Cc1cscn1)Cc1cc(C#CCO)cs1 ZINC000043698800 175096790 /nfs/dbraw/zinc/09/67/90/175096790.db2.gz QXKRSQPDKOAZMK-UHFFFAOYSA-N 1 2 278.402 2.180 50 30 CEEALO Cc1oc(NC(=O)C[NH+]2CCCCC2)c(C#N)c1C ZINC000011725778 294036512 /nfs/dbraw/zinc/03/65/12/294036512.db2.gz ZBJBPZATLSDQDP-UHFFFAOYSA-N 1 2 261.325 2.193 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2csc(CC)c2)CC1 ZINC000055060413 518866266 /nfs/dbraw/zinc/86/62/66/518866266.db2.gz JUZZHRRRRSJEHD-UHFFFAOYSA-N 1 2 264.394 2.254 50 30 CEEALO C=C(Cl)C[N@@H+](C)[C@@H](CO)c1ccc(OC)cc1 ZINC000071904930 363119857 /nfs/dbraw/zinc/11/98/57/363119857.db2.gz NRFRNFWMSHKVIF-ZDUSSCGKSA-N 1 2 255.745 2.413 50 30 CEEALO C=C(Cl)C[N@H+](C)[C@@H](CO)c1ccc(OC)cc1 ZINC000071904930 363119865 /nfs/dbraw/zinc/11/98/65/363119865.db2.gz NRFRNFWMSHKVIF-ZDUSSCGKSA-N 1 2 255.745 2.413 50 30 CEEALO O=[N+]([O-])c1ccc(O)c(/C=N/CCCn2cc[nH+]c2)c1 ZINC000012341054 361379036 /nfs/dbraw/zinc/37/90/36/361379036.db2.gz NTDFNVGMRUUCCS-NTEUORMPSA-N 1 2 274.280 2.006 50 30 CEEALO N#Cc1ccc(N2CC[C@@H](Oc3cc[nH+]cc3)C2)nc1 ZINC000301646126 201113419 /nfs/dbraw/zinc/11/34/19/201113419.db2.gz PKZQOPWIMNHYRB-CQSZACIVSA-N 1 2 266.304 2.006 50 30 CEEALO Clc1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016623927 361494730 /nfs/dbraw/zinc/49/47/30/361494730.db2.gz TVQZNDRUGVSORC-UHFFFAOYSA-N 1 2 265.740 2.054 50 30 CEEALO N#CC1(NC(=O)Cn2c3ccccc3[nH+]c2C2CC2)CC1 ZINC000089873317 364010778 /nfs/dbraw/zinc/01/07/78/364010778.db2.gz DWBHMYQURFWQER-UHFFFAOYSA-N 1 2 280.331 2.086 50 30 CEEALO COC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc(OC)c(C#N)c1 ZINC000095432371 364374005 /nfs/dbraw/zinc/37/40/05/364374005.db2.gz KEJGYJAJJQCCNZ-AWEZNQCLSA-N 1 2 288.347 2.094 50 30 CEEALO COC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc(OC)c(C#N)c1 ZINC000095432371 364374010 /nfs/dbraw/zinc/37/40/10/364374010.db2.gz KEJGYJAJJQCCNZ-AWEZNQCLSA-N 1 2 288.347 2.094 50 30 CEEALO N#Cc1c(CN2CCn3cc[nH+]c3C2)cn2ccccc12 ZINC000097201667 364475683 /nfs/dbraw/zinc/47/56/83/364475683.db2.gz XASKTVLISJLVED-UHFFFAOYSA-N 1 2 277.331 2.023 50 30 CEEALO CCn1ccc(C[NH+]2CCN(c3ccc(C#N)cc3)CC2)n1 ZINC000244719111 370795435 /nfs/dbraw/zinc/79/54/35/370795435.db2.gz LXFVRDKHTWPUQE-UHFFFAOYSA-N 1 2 295.390 2.097 50 30 CEEALO [O-]C(=[NH+][C@@H]1CCn2cc[nH+]c2C1)N1CCc2ccccc2C1 ZINC000330196642 377067483 /nfs/dbraw/zinc/06/74/83/377067483.db2.gz QPLVHGKRJKXNII-OAHLLOKOSA-N 1 2 296.374 2.170 50 30 CEEALO Cn1cc[nH+]c1-c1ccc(C(=O)N2CCC[C@H](C#N)C2)cc1 ZINC000426415662 377405883 /nfs/dbraw/zinc/40/58/83/377405883.db2.gz TXPRFCDVVILNGI-CYBMUJFWSA-N 1 2 294.358 2.463 50 30 CEEALO C=C(Br)CSc1[nH+]cnc2c1cnn2C ZINC000048834451 542361083 /nfs/dbraw/zinc/36/10/83/542361083.db2.gz SOTIIYVQTQMJCL-UHFFFAOYSA-N 1 2 285.170 2.364 50 30 CEEALO O=C1c2ccccc2C(=O)C1=CN1CC[C@H]2CCC[N@@H+]2C1 ZINC000015930180 285019537 /nfs/dbraw/zinc/01/95/37/285019537.db2.gz NPQVVUCLCIHLRP-GFCCVEGCSA-N 1 2 282.343 2.077 50 30 CEEALO O=C1c2ccccc2C(=O)C1=CN1CC[C@H]2CCC[N@H+]2C1 ZINC000015930180 285019540 /nfs/dbraw/zinc/01/95/40/285019540.db2.gz NPQVVUCLCIHLRP-GFCCVEGCSA-N 1 2 282.343 2.077 50 30 CEEALO C=CC[NH+](CC=C)Cc1nc(-c2cccnc2)no1 ZINC000051766932 394556655 /nfs/dbraw/zinc/55/66/55/394556655.db2.gz XWAAAYBVRKOXOT-UHFFFAOYSA-N 1 2 256.309 2.306 50 30 CEEALO N#Cc1ccccc1C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077380144 177260523 /nfs/dbraw/zinc/26/05/23/177260523.db2.gz BYLKOOWSHYHORR-ZDUSSCGKSA-N 1 2 280.331 2.301 50 30 CEEALO NC(=[NH+]OCc1cnc2ccccc2c1)[C@@H]1CCCO1 ZINC000284458304 328246124 /nfs/dbraw/zinc/24/61/24/328246124.db2.gz QOXQLMUUOKOTKS-AWEZNQCLSA-N 1 2 271.320 2.203 50 30 CEEALO C=C(Cl)C[N@H+]1CCCN(C(=O)C(C)(C)C)CC1 ZINC000067229464 518648905 /nfs/dbraw/zinc/64/89/05/518648905.db2.gz HFPWIFURDXUYOJ-UHFFFAOYSA-N 1 2 258.793 2.319 50 30 CEEALO C=C(Cl)C[N@@H+]1CCCN(C(=O)C(C)(C)C)CC1 ZINC000067229464 518648911 /nfs/dbraw/zinc/64/89/11/518648911.db2.gz HFPWIFURDXUYOJ-UHFFFAOYSA-N 1 2 258.793 2.319 50 30 CEEALO N#CCC[C@@H](C#N)C[NH+]1CCN(c2ccccc2)CC1 ZINC000032514629 361741813 /nfs/dbraw/zinc/74/18/13/361741813.db2.gz XDEQXRYBMZXYAM-HNNXBMFYSA-N 1 2 268.364 2.252 50 30 CEEALO C[C@@H]1C[NH+](Cc2cn3ccccc3c2C#N)C[C@@H](C)O1 ZINC000032888181 361762917 /nfs/dbraw/zinc/76/29/17/361762917.db2.gz DALPITSYAVTYSV-CHWSQXEVSA-N 1 2 269.348 2.420 50 30 CEEALO NC(Cc1ccccc1)=[NH+]OCc1nccn1C(F)F ZINC000075147098 343839752 /nfs/dbraw/zinc/83/97/52/343839752.db2.gz UYCRKCXUPUHXRO-UHFFFAOYSA-N 1 2 280.278 2.310 50 30 CEEALO CCCCCCCC(=O)N1Cc2c([nH+]c(N)nc2N)[C@H]1C ZINC000110292680 344268389 /nfs/dbraw/zinc/26/83/89/344268389.db2.gz CJIPWXIOIBITPK-SNVBAGLBSA-N 1 2 291.399 2.405 50 30 CEEALO C=CC[C@@]1(CO)CCC[N@H+](Cc2nc(C3CC3)no2)C1 ZINC000091486592 180167359 /nfs/dbraw/zinc/16/73/59/180167359.db2.gz AQDZQKKHBGCILK-OAHLLOKOSA-N 1 2 277.368 2.098 50 30 CEEALO C=CC[C@@]1(CO)CCC[N@@H+](Cc2nc(C3CC3)no2)C1 ZINC000091486592 180167360 /nfs/dbraw/zinc/16/73/60/180167360.db2.gz AQDZQKKHBGCILK-OAHLLOKOSA-N 1 2 277.368 2.098 50 30 CEEALO C=CC[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000012343752 361379478 /nfs/dbraw/zinc/37/94/78/361379478.db2.gz KGZSQJUJMOMRNE-UHFFFAOYSA-N 1 2 278.783 2.213 50 30 CEEALO Cc1ccc(NC(=[NH2+])Nc2nc(C)cc(C)n2)cc1 ZINC000013125031 361419944 /nfs/dbraw/zinc/41/99/44/361419944.db2.gz YMOMRKDJDHSPHJ-UHFFFAOYSA-N 1 2 255.325 2.460 50 30 CEEALO CN(C)C(=O)ONC(=[NH2+])COc1ccc(C(C)(C)C)cc1 ZINC000015924156 361480076 /nfs/dbraw/zinc/48/00/76/361480076.db2.gz HRVRYNJJISKOTJ-UHFFFAOYSA-N 1 2 293.367 2.333 50 30 CEEALO Cc1n[nH]c(C)c1[C@@H]1COCC[N@@H+]1Cc1ccc(C#N)cc1 ZINC000095980490 364395619 /nfs/dbraw/zinc/39/56/19/364395619.db2.gz HTSJWONLEWXNBQ-INIZCTEOSA-N 1 2 296.374 2.472 50 30 CEEALO Cc1n[nH]c(C)c1[C@@H]1COCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000095980490 364395625 /nfs/dbraw/zinc/39/56/25/364395625.db2.gz HTSJWONLEWXNBQ-INIZCTEOSA-N 1 2 296.374 2.472 50 30 CEEALO C=CCC1(C(=O)N[C@@H](C)C[NH+]2CCOCC2)CCCCC1 ZINC000448707821 378180106 /nfs/dbraw/zinc/18/01/06/378180106.db2.gz LPPSJYNMDXZNLV-HNNXBMFYSA-N 1 2 294.439 2.350 50 30 CEEALO CCOC(=O)c1sc(NC(=O)C[NH+]2CCCC2)nc1C ZINC000020168244 171040484 /nfs/dbraw/zinc/04/04/84/171040484.db2.gz BTTQFZKVNNABQB-UHFFFAOYSA-N 1 2 297.380 2.312 50 30 CEEALO C[N@H+](Cc1ccc(C#N)cc1)[C@@H](C(N)=O)c1ccccc1 ZINC000046529093 175397844 /nfs/dbraw/zinc/39/78/44/175397844.db2.gz WLKZBYPOXBOKAO-MRXNPFEDSA-N 1 2 279.343 2.217 50 30 CEEALO C[N@@H+](Cc1ccc(C#N)cc1)[C@@H](C(N)=O)c1ccccc1 ZINC000046529093 175397845 /nfs/dbraw/zinc/39/78/45/175397845.db2.gz WLKZBYPOXBOKAO-MRXNPFEDSA-N 1 2 279.343 2.217 50 30 CEEALO CCCCc1[nH]cc(-c2cc(C(C)(C)O)nc(N)c2C#N)[nH+]1 ZINC000071315258 176121588 /nfs/dbraw/zinc/12/15/88/176121588.db2.gz QFWJPGLBVIXWJN-UHFFFAOYSA-N 1 2 299.378 2.496 50 30 CEEALO N#Cc1ccc(C[N@@H+](CC(N)=O)Cc2cccc(F)c2)cc1 ZINC000071822571 176271219 /nfs/dbraw/zinc/27/12/19/176271219.db2.gz ZFURRYIXGDPUQN-UHFFFAOYSA-N 1 2 297.333 2.185 50 30 CEEALO N#Cc1ccc(C[N@H+](CC(N)=O)Cc2cccc(F)c2)cc1 ZINC000071822571 176271220 /nfs/dbraw/zinc/27/12/20/176271220.db2.gz ZFURRYIXGDPUQN-UHFFFAOYSA-N 1 2 297.333 2.185 50 30 CEEALO C=CC[C@H](CC)NC(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000252500384 534371884 /nfs/dbraw/zinc/37/18/84/534371884.db2.gz SUHUHNMCOVVYFH-AWEZNQCLSA-N 1 2 299.378 2.421 50 30 CEEALO C=CC[NH+]1CCN(C(=O)c2ccc(C)c(C)c2)CC1 ZINC000055070065 518863421 /nfs/dbraw/zinc/86/34/21/518863421.db2.gz UBEOJLHERFFABG-UHFFFAOYSA-N 1 2 258.365 2.247 50 30 CEEALO CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@H]2CCC[N@@H+]2C1 ZINC000022064153 623091962 /nfs/dbraw/zinc/09/19/62/623091962.db2.gz PHMWECDSNOTQBF-CYBMUJFWSA-N 1 2 296.370 2.467 50 30 CEEALO CC(=C1C(=O)c2ccccc2C1=O)N1CC[C@H]2CCC[N@H+]2C1 ZINC000022064153 623091969 /nfs/dbraw/zinc/09/19/69/623091969.db2.gz PHMWECDSNOTQBF-CYBMUJFWSA-N 1 2 296.370 2.467 50 30 CEEALO