smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2c(CC(=O)N3CC[NH+](Cc4ccc(C#N)cc4)CC3)coc2c1 ZINC000012569667 204475645 /nfs/dbraw/zinc/47/56/45/204475645.db2.gz KUSOAKCQWVOLKF-UHFFFAOYSA-N 1 2 373.456 3.500 50 30 FGEALO Cn1cc[nH+]c1CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1 ZINC000057991258 205247724 /nfs/dbraw/zinc/24/77/24/205247724.db2.gz OMYBYJPLZSWNHS-UHFFFAOYSA-N 1 2 373.441 3.283 50 30 FGEALO C[C@H]1C[NH+]=C(N2CCN(c3ccc(C(F)(F)F)c(C#N)c3)CC2)S1 ZINC000095972090 132216519 /nfs/dbraw/zinc/21/65/19/132216519.db2.gz MFGIXJRVCFNYRS-NSHDSACASA-N 1 2 354.401 3.190 50 30 FGEALO O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000005092779 132256283 /nfs/dbraw/zinc/25/62/83/132256283.db2.gz GJEBVOBWPOHWPZ-UHFFFAOYSA-N 1 2 367.452 3.444 50 30 FGEALO COC(=O)c1sccc1N[NH+]=Cc1cc2c3c(c1O)CCCN3CCC2 ZINC000004738393 493890386 /nfs/dbraw/zinc/89/03/86/493890386.db2.gz KTYSHFYZHYEUAY-RGVLZGJSSA-N 1 2 371.462 3.385 50 30 FGEALO Cc1oc(NC(=O)C[N@H+]2CC=C(c3ccc(O)cc3)CC2)c(C#N)c1C ZINC000012910097 494269335 /nfs/dbraw/zinc/26/93/35/494269335.db2.gz YRHCNXNAKTVTGE-UHFFFAOYSA-N 1 2 351.406 3.202 50 30 FGEALO Cc1oc(NC(=O)C[N@@H+]2CC=C(c3ccc(O)cc3)CC2)c(C#N)c1C ZINC000012910097 494269338 /nfs/dbraw/zinc/26/93/38/494269338.db2.gz YRHCNXNAKTVTGE-UHFFFAOYSA-N 1 2 351.406 3.202 50 30 FGEALO Cc1nc(-c2ccc(Cl)cc2)nc(SCC[NH+]2CCOCC2)c1C#N ZINC000013655102 494292717 /nfs/dbraw/zinc/29/27/17/494292717.db2.gz MKNNGYLJBZDHRZ-UHFFFAOYSA-N 1 2 374.897 3.401 50 30 FGEALO Cc1cc(N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)nc(C(C)C)[nH+]1 ZINC000021673886 494503384 /nfs/dbraw/zinc/50/33/84/494503384.db2.gz KZVWRWGZBUXSOO-UHFFFAOYSA-N 1 2 366.425 3.015 50 30 FGEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022877748 494539816 /nfs/dbraw/zinc/53/98/16/494539816.db2.gz NLHRBNZDPQJHQH-IUYMFKLXSA-N 1 2 374.488 3.216 50 30 FGEALO Cc1ccc(C(=O)C2CC[NH+](CC(=O)NC3(C#N)CCCC3)CC2)c(C)c1 ZINC000026640930 526033219 /nfs/dbraw/zinc/03/32/19/526033219.db2.gz GQWGXMWPBMZSDB-UHFFFAOYSA-N 1 2 367.493 3.151 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccc(Cl)c1 ZINC000004394711 526811110 /nfs/dbraw/zinc/81/11/10/526811110.db2.gz NONPWYAPWDIQKR-UHFFFAOYSA-N 1 2 373.718 3.153 50 30 FGEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000082108631 571165221 /nfs/dbraw/zinc/16/52/21/571165221.db2.gz GUDWBYLEDQBCOS-OAHLLOKOSA-N 1 2 374.460 3.419 50 30 FGEALO C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000082108631 571165223 /nfs/dbraw/zinc/16/52/23/571165223.db2.gz GUDWBYLEDQBCOS-OAHLLOKOSA-N 1 2 374.460 3.419 50 30 FGEALO N#Cc1ccsc1NC(=O)C[N@@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000058176628 205254562 /nfs/dbraw/zinc/25/45/62/205254562.db2.gz MKNQOYBUSBHUMR-CQSZACIVSA-N 1 2 361.492 3.301 50 30 FGEALO N#Cc1ccsc1NC(=O)C[N@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000058176628 205254564 /nfs/dbraw/zinc/25/45/64/205254564.db2.gz MKNQOYBUSBHUMR-CQSZACIVSA-N 1 2 361.492 3.301 50 30 FGEALO COc1ccc(/C=C2/Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)c(OC)c1 ZINC000037857533 494109173 /nfs/dbraw/zinc/10/91/73/494109173.db2.gz FPUBCYJFVRCFNE-GIJQJNRQSA-N 1 2 369.417 3.396 50 30 FGEALO CC(C)[N@@H+]1CCc2nc(N)c(C#N)c(-c3c[nH]c4cc(=O)ccc-4c3)c2C1 ZINC000072173775 494143634 /nfs/dbraw/zinc/14/36/34/494143634.db2.gz QQXURBAIUZFNQV-UHFFFAOYSA-N 1 2 359.433 3.223 50 30 FGEALO CC(C)[N@H+]1CCc2nc(N)c(C#N)c(-c3c[nH]c4cc(=O)ccc-4c3)c2C1 ZINC000072173775 494143635 /nfs/dbraw/zinc/14/36/35/494143635.db2.gz QQXURBAIUZFNQV-UHFFFAOYSA-N 1 2 359.433 3.223 50 30 FGEALO N#Cc1cccc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c1 ZINC000021925882 494511381 /nfs/dbraw/zinc/51/13/81/494511381.db2.gz FOFYEGSGEUOUQA-UHFFFAOYSA-N 1 2 369.852 3.048 50 30 FGEALO C=CCNC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000025391833 494732816 /nfs/dbraw/zinc/73/28/16/494732816.db2.gz GRSRKRATIDTCHE-FQEVSTJZSA-N 1 2 372.490 3.015 50 30 FGEALO C=CCNC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000025391833 494732826 /nfs/dbraw/zinc/73/28/26/494732826.db2.gz GRSRKRATIDTCHE-FQEVSTJZSA-N 1 2 372.490 3.015 50 30 FGEALO Cc1cc(C)n(-c2ccc(C(N)=[NH+]OCc3cnc4ccccc4c3)cn2)n1 ZINC000253396766 497330788 /nfs/dbraw/zinc/33/07/88/497330788.db2.gz DKFPYECLUMBLTA-UHFFFAOYSA-N 1 2 372.432 3.269 50 30 FGEALO Cc1noc([C@H]2CC[N@@H+]([C@@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952238 498997845 /nfs/dbraw/zinc/99/78/45/498997845.db2.gz CWFNJECMBYPPNQ-JQWIXIFHSA-N 1 2 357.439 3.454 50 30 FGEALO Cc1noc([C@H]2CC[N@H+]([C@@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952238 498997849 /nfs/dbraw/zinc/99/78/49/498997849.db2.gz CWFNJECMBYPPNQ-JQWIXIFHSA-N 1 2 357.439 3.454 50 30 FGEALO N#Cc1nc(C2CC2)oc1N1CC[NH+](CCc2ccccc2Cl)CC1 ZINC000065495371 205355689 /nfs/dbraw/zinc/35/56/89/205355689.db2.gz QZWMPMCJPILVTL-UHFFFAOYSA-N 1 2 356.857 3.442 50 30 FGEALO N#Cc1ccccc1N1CCC[N@@H+](CC(=O)Nc2ccccc2Cl)CC1 ZINC000048375172 206084430 /nfs/dbraw/zinc/08/44/30/206084430.db2.gz KHWLWJSPVPTMHG-UHFFFAOYSA-N 1 2 368.868 3.362 50 30 FGEALO N#Cc1ccccc1N1CCC[N@H+](CC(=O)Nc2ccccc2Cl)CC1 ZINC000048375172 206084434 /nfs/dbraw/zinc/08/44/34/206084434.db2.gz KHWLWJSPVPTMHG-UHFFFAOYSA-N 1 2 368.868 3.362 50 30 FGEALO C[C@@H](C(=O)Nc1ccccc1C#N)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000057290136 136128434 /nfs/dbraw/zinc/12/84/34/136128434.db2.gz YBMZVHOWGVQEDJ-HNNXBMFYSA-N 1 2 368.868 3.361 50 30 FGEALO Cc1cc([C@H]2CCC[N@@H+]2CC(=O)N(CCC#N)c2ccccc2F)on1 ZINC000052009966 263408943 /nfs/dbraw/zinc/40/89/43/263408943.db2.gz UIKLLBFBPVUZBF-QGZVFWFLSA-N 1 2 356.401 3.206 50 30 FGEALO Cc1cc([C@H]2CCC[N@H+]2CC(=O)N(CCC#N)c2ccccc2F)on1 ZINC000052009966 263408945 /nfs/dbraw/zinc/40/89/45/263408945.db2.gz UIKLLBFBPVUZBF-QGZVFWFLSA-N 1 2 356.401 3.206 50 30 FGEALO COc1cc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2ccc(C#N)cc2)cc(OC)c1 ZINC000072426926 494171316 /nfs/dbraw/zinc/17/13/16/494171316.db2.gz IEGVMVHTXXLIQO-QFIPXVFZSA-N 1 2 374.444 3.446 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1 ZINC000013466366 494288530 /nfs/dbraw/zinc/28/85/30/494288530.db2.gz CQGRWXHGAHWOFI-CQSZACIVSA-N 1 2 367.188 3.262 50 30 FGEALO CC1CC[NH+](Cc2csc(NC(=O)COc3ccc(C#N)cc3)n2)CC1 ZINC000014245909 494313063 /nfs/dbraw/zinc/31/30/63/494313063.db2.gz PZLIECHYZMSAMI-UHFFFAOYSA-N 1 2 370.478 3.264 50 30 FGEALO C[C@](C#N)(NC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)C1CC1 ZINC000249503975 497212199 /nfs/dbraw/zinc/21/21/99/497212199.db2.gz FBFGSQSFTYXCBD-HNAYVOBHSA-N 1 2 354.479 3.242 50 30 FGEALO C[C@](C#N)(NC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)C1CC1 ZINC000249503975 497212202 /nfs/dbraw/zinc/21/22/02/497212202.db2.gz FBFGSQSFTYXCBD-HNAYVOBHSA-N 1 2 354.479 3.242 50 30 FGEALO Cc1noc([C@@H]2CC[N@@H+]([C@@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952232 498997248 /nfs/dbraw/zinc/99/72/48/498997248.db2.gz CWFNJECMBYPPNQ-CMPLNLGQSA-N 1 2 357.439 3.454 50 30 FGEALO Cc1noc([C@@H]2CC[N@H+]([C@@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952232 498997253 /nfs/dbraw/zinc/99/72/53/498997253.db2.gz CWFNJECMBYPPNQ-CMPLNLGQSA-N 1 2 357.439 3.454 50 30 FGEALO Cc1cc(=O)c(C(=O)NC[C@@H](C)[N@@H+]2CCc3sccc3C2)cn1C1CC1 ZINC000329248378 499083347 /nfs/dbraw/zinc/08/33/47/499083347.db2.gz SLIFPBHZGRAWMU-CQSZACIVSA-N 1 2 371.506 3.305 50 30 FGEALO Cc1cc(=O)c(C(=O)NC[C@@H](C)[N@H+]2CCc3sccc3C2)cn1C1CC1 ZINC000329248378 499083350 /nfs/dbraw/zinc/08/33/50/499083350.db2.gz SLIFPBHZGRAWMU-CQSZACIVSA-N 1 2 371.506 3.305 50 30 FGEALO C=CCN(Cc1cn2cc(C)ccc2[nH+]1)S(=O)(=O)c1ccc(OC)cc1 ZINC000078239524 518791458 /nfs/dbraw/zinc/79/14/58/518791458.db2.gz AMJXYRZSQODOMO-UHFFFAOYSA-N 1 2 371.462 3.028 50 30 FGEALO C=CC[N@H+](Cc1cccs1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000096124609 518792606 /nfs/dbraw/zinc/79/26/06/518792606.db2.gz KEUHGDZNFAIYII-UHFFFAOYSA-N 1 2 371.462 3.190 50 30 FGEALO C=CC[N@@H+](Cc1cccs1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000096124609 518792616 /nfs/dbraw/zinc/79/26/16/518792616.db2.gz KEUHGDZNFAIYII-UHFFFAOYSA-N 1 2 371.462 3.190 50 30 FGEALO Fc1cccc(C[NH+]2CCN(C(=S)NCCc3ccccc3)CC2)c1 ZINC000013497024 526386381 /nfs/dbraw/zinc/38/63/81/526386381.db2.gz MQIREAFNAHBSLG-UHFFFAOYSA-N 1 2 357.498 3.472 50 30 FGEALO CSCc1ccc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023437237 204805457 /nfs/dbraw/zinc/80/54/57/204805457.db2.gz ALPWUXIBWBAUTG-UHFFFAOYSA-N 1 2 365.502 3.379 50 30 FGEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000022937371 494543261 /nfs/dbraw/zinc/54/32/61/494543261.db2.gz GBPPKECUVPBODI-UHFFFAOYSA-N 1 2 374.897 3.029 50 30 FGEALO C=C(C)C[N@H+](CC)CN1C(=O)NC2(CCC(c3ccccc3)CC2)C1=O ZINC000026552220 494831375 /nfs/dbraw/zinc/83/13/75/494831375.db2.gz FGUDTJPZDPZROL-UHFFFAOYSA-N 1 2 355.482 3.490 50 30 FGEALO C=C(C)C[N@@H+](CC)CN1C(=O)NC2(CCC(c3ccccc3)CC2)C1=O ZINC000026552220 494831378 /nfs/dbraw/zinc/83/13/78/494831378.db2.gz FGUDTJPZDPZROL-UHFFFAOYSA-N 1 2 355.482 3.490 50 30 FGEALO Cc1cc(N)nc(SCC(=O)Nc2ccccc2S[C@@H](C)CC#N)[nH+]1 ZINC000095953370 494991576 /nfs/dbraw/zinc/99/15/76/494991576.db2.gz CIYYPGCWKNYGAP-LBPRGKRZSA-N 1 2 373.507 3.492 50 30 FGEALO C=CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000006862063 519032283 /nfs/dbraw/zinc/03/22/83/519032283.db2.gz FESMMRKZUFSGHP-UHFFFAOYSA-N 1 2 355.394 3.230 50 30 FGEALO C=CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000006862063 519032293 /nfs/dbraw/zinc/03/22/93/519032293.db2.gz FESMMRKZUFSGHP-UHFFFAOYSA-N 1 2 355.394 3.230 50 30 FGEALO C=CCOc1ccc(C[N@@H+](C)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 ZINC000023384607 519032319 /nfs/dbraw/zinc/03/23/19/519032319.db2.gz DPSKPOKVTNSSQU-KKSFZXQISA-N 1 2 371.481 3.141 50 30 FGEALO C=CCOc1ccc(C[N@H+](C)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 ZINC000023384607 519032328 /nfs/dbraw/zinc/03/23/28/519032328.db2.gz DPSKPOKVTNSSQU-KKSFZXQISA-N 1 2 371.481 3.141 50 30 FGEALO N#Cc1c(NC(=O)C[N@@H+]2CCc3ccccc3C2)sc2c1CCCC2 ZINC000036858951 205022587 /nfs/dbraw/zinc/02/25/87/205022587.db2.gz JSOFSMYMJNFFMT-UHFFFAOYSA-N 1 2 351.475 3.495 50 30 FGEALO N#Cc1c(NC(=O)C[N@H+]2CCc3ccccc3C2)sc2c1CCCC2 ZINC000036858951 205022591 /nfs/dbraw/zinc/02/25/91/205022591.db2.gz JSOFSMYMJNFFMT-UHFFFAOYSA-N 1 2 351.475 3.495 50 30 FGEALO COc1c2c(c(C(=O)/C=C/c3cccc(F)c3)c3c1C[N@H+](C)CC3)OCO2 ZINC000020112748 206330044 /nfs/dbraw/zinc/33/00/44/206330044.db2.gz NHYQJJNBOLBLGL-VOTSOKGWSA-N 1 2 369.392 3.447 50 30 FGEALO COc1c2c(c(C(=O)/C=C/c3cccc(F)c3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000020112748 206330047 /nfs/dbraw/zinc/33/00/47/206330047.db2.gz NHYQJJNBOLBLGL-VOTSOKGWSA-N 1 2 369.392 3.447 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3ccccc3)C2)cn1 ZINC000082127503 493980181 /nfs/dbraw/zinc/98/01/81/493980181.db2.gz YANLTRDILIPMIK-IBGZPJMESA-N 1 2 371.444 3.218 50 30 FGEALO CC(C)(C)N=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)C(C)(C)C)C2 ZINC000065266013 494184418 /nfs/dbraw/zinc/18/44/18/494184418.db2.gz HEMOBSFXFHNRFL-OAQYLSRUSA-N 1 2 356.514 3.416 50 30 FGEALO COC(=O)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019771341 494460610 /nfs/dbraw/zinc/46/06/10/494460610.db2.gz SIBSISCNTXQXEG-HYARGMPZSA-N 1 2 371.868 3.278 50 30 FGEALO CC(C)(C)c1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1 ZINC000020389929 494470848 /nfs/dbraw/zinc/47/08/48/494470848.db2.gz INOURSLCXPGWDW-UHFFFAOYSA-N 1 2 354.454 3.255 50 30 FGEALO CN(CCO)c1ccc(C=[NH+]N2CC(c3ccccc3)=NC2=S)cc1 ZINC000254822449 497351534 /nfs/dbraw/zinc/35/15/34/497351534.db2.gz RKCJIUDRGYRBIR-UHFFFAOYSA-N 1 2 352.463 3.150 50 30 FGEALO O=[N+]([O-])c1ccc(N[NH+]=Cc2cc3c4c(c2O)CCCN4CCC3)cc1 ZINC000003909384 527359301 /nfs/dbraw/zinc/35/93/01/527359301.db2.gz XRXSBUMMFZLLSS-UDWIEESQSA-N 1 2 352.394 3.445 50 30 FGEALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2sccc2C#N)c(OC)c1 ZINC000007739944 204305903 /nfs/dbraw/zinc/30/59/03/204305903.db2.gz ZSDITNVYNNFFNM-INIZCTEOSA-N 1 2 371.462 3.413 50 30 FGEALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2sccc2C#N)c(OC)c1 ZINC000007739944 204305906 /nfs/dbraw/zinc/30/59/06/204305906.db2.gz ZSDITNVYNNFFNM-INIZCTEOSA-N 1 2 371.462 3.413 50 30 FGEALO COc1ccc(/C=C2/Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)cc1OC ZINC000037857494 494109152 /nfs/dbraw/zinc/10/91/52/494109152.db2.gz HVNZBTIWUREQLB-VCHYOVAHSA-N 1 2 369.417 3.396 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1 ZINC000013466364 494287993 /nfs/dbraw/zinc/28/79/93/494287993.db2.gz CQGRWXHGAHWOFI-AWEZNQCLSA-N 1 2 367.188 3.262 50 30 FGEALO C=CCN1c2ccccc2[C@@]2([NH2+]CCc3c4cc(OC)ccc4[nH]c32)C1=O ZINC000020064238 494466256 /nfs/dbraw/zinc/46/62/56/494466256.db2.gz LGNJYJYJUSFWOD-QFIPXVFZSA-N 1 2 359.429 3.098 50 30 FGEALO Cc1ccsc1/C=C1\Oc2c(ccc(O)c2CN2CC[NH+](C)CC2)C1=O ZINC000020533341 494475956 /nfs/dbraw/zinc/47/59/56/494475956.db2.gz YNXIBXOQTCMEHJ-BOPFTXTBSA-N 1 2 370.474 3.126 50 30 FGEALO COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c1OC ZINC000020610608 494478157 /nfs/dbraw/zinc/47/81/57/494478157.db2.gz BOMKNWDYRHQZMF-YVLHZVERSA-N 1 2 355.390 3.087 50 30 FGEALO O=C1c2ccccc2OC/C1=C/c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000211050300 496976279 /nfs/dbraw/zinc/97/62/79/496976279.db2.gz LLPWCZJOVCZHBO-SDXDJHTJSA-N 1 2 365.429 3.056 50 30 FGEALO COc1ccc(Nc2nc(Cl)c(C=[NH+]N3CCOCC3)s2)cc1 ZINC000254400622 497348031 /nfs/dbraw/zinc/34/80/31/497348031.db2.gz NEJDQXCHRYWSBP-UHFFFAOYSA-N 1 2 352.847 3.215 50 30 FGEALO C[C@H](NC(=O)C[N@@H+]1CCC=C(c2ccccc2)C1)C(=O)N1CCCCC1 ZINC000328911154 498982002 /nfs/dbraw/zinc/98/20/02/498982002.db2.gz NYUCFDOFYUROKC-KRWDZBQOSA-N 1 2 355.482 3.133 50 30 FGEALO C[C@H](NC(=O)C[N@H+]1CCC=C(c2ccccc2)C1)C(=O)N1CCCCC1 ZINC000328911154 498982008 /nfs/dbraw/zinc/98/20/08/498982008.db2.gz NYUCFDOFYUROKC-KRWDZBQOSA-N 1 2 355.482 3.133 50 30 FGEALO C=CCOc1ccc(-c2nn3c(C[NH+]4CCCCC4)nnc3s2)cc1 ZINC000039389213 519009215 /nfs/dbraw/zinc/00/92/15/519009215.db2.gz YDYKQZJFOQSHHI-UHFFFAOYSA-N 1 2 355.467 3.404 50 30 FGEALO C=CCOc1cccc(-c2nn3c(C[NH+]4CCCCC4)nnc3s2)c1 ZINC000057524493 519051974 /nfs/dbraw/zinc/05/19/74/519051974.db2.gz KKLIKDVOIFZUQW-UHFFFAOYSA-N 1 2 355.467 3.404 50 30 FGEALO C[C@H](O[NH+]=C(N)Cc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000078695921 525878343 /nfs/dbraw/zinc/87/83/43/525878343.db2.gz JFEILNUCIBCRLA-LBPRGKRZSA-N 1 2 356.813 3.070 50 30 FGEALO NC(Cc1ccccc1Cl)=[NH+]OCC(=O)N1CCCc2ccccc21 ZINC000058498005 526814422 /nfs/dbraw/zinc/81/44/22/526814422.db2.gz ZJPMDLOFZULYIT-UHFFFAOYSA-N 1 2 357.841 3.151 50 30 FGEALO COc1c2c(c(C(=O)/C=C/c3ccccc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000020112262 206329705 /nfs/dbraw/zinc/32/97/05/206329705.db2.gz ARKQVHUCUFRJQP-CMDGGOBGSA-N 1 2 351.402 3.308 50 30 FGEALO COc1c2c(c(C(=O)/C=C/c3ccccc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000020112262 206329712 /nfs/dbraw/zinc/32/97/12/206329712.db2.gz ARKQVHUCUFRJQP-CMDGGOBGSA-N 1 2 351.402 3.308 50 30 FGEALO COc1c2c(cc3c1[C@H](C#C[C@@](C)(O)CCC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000020112339 206330191 /nfs/dbraw/zinc/33/01/91/206330191.db2.gz PUGTZMPAXSKRFM-JTSKRJEESA-N 1 2 371.477 3.454 50 30 FGEALO COc1c2c(cc3c1[C@H](C#C[C@@](C)(O)CCC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000020112339 206330193 /nfs/dbraw/zinc/33/01/93/206330193.db2.gz PUGTZMPAXSKRFM-JTSKRJEESA-N 1 2 371.477 3.454 50 30 FGEALO O=C(c1cccc(C#Cc2ccccc2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018222880 132373778 /nfs/dbraw/zinc/37/37/78/132373778.db2.gz KWNYPHGYOPXYPZ-UHFFFAOYSA-N 1 2 367.452 3.444 50 30 FGEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000057024443 136128186 /nfs/dbraw/zinc/12/81/86/136128186.db2.gz TVLAAAIOTOSNCT-INIZCTEOSA-N 1 2 374.916 3.193 50 30 FGEALO C[NH+]1CCN(c2snnc2/C=C/C(=O)c2ccc3ccccc3c2)CC1 ZINC000005242879 263339069 /nfs/dbraw/zinc/33/90/69/263339069.db2.gz MMBDGKZOPYSXOB-CMDGGOBGSA-N 1 2 364.474 3.339 50 30 FGEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1cn2ccc(C)cc2[nH+]1 ZINC000058417229 493851647 /nfs/dbraw/zinc/85/16/47/493851647.db2.gz VSGSZTNURWGZFQ-UHFFFAOYSA-N 1 2 359.389 3.137 50 30 FGEALO CCc1sc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)nc1-c1ccccc1 ZINC000049947056 493887068 /nfs/dbraw/zinc/88/70/68/493887068.db2.gz FWWHCKQFYZVGHV-UHFFFAOYSA-N 1 2 372.494 3.158 50 30 FGEALO Cc1cc(O)c(CN2CC[NH+](C)CC2)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000020573228 494476842 /nfs/dbraw/zinc/47/68/42/494476842.db2.gz XXFZAKDBLIROIC-BOPFTXTBSA-N 1 2 370.474 3.126 50 30 FGEALO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(C(=O)c2ccc(F)c(F)c2)CC1 ZINC000170594721 495530618 /nfs/dbraw/zinc/53/06/18/495530618.db2.gz IEKBOLPFKRBKGK-CQSZACIVSA-N 1 2 355.388 3.355 50 30 FGEALO CCc1ccc([C@@H](C)NC(=O)CO[NH+]=C(N)c2ccc(Cl)cc2)cc1 ZINC000021585848 524021703 /nfs/dbraw/zinc/02/17/03/524021703.db2.gz YXMOYKBDKXXGQL-CYBMUJFWSA-N 1 2 359.857 3.417 50 30 FGEALO O=[N+]([O-])c1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000019773182 204707083 /nfs/dbraw/zinc/70/70/83/204707083.db2.gz QTADTPSSBBVBQA-DEDYPNTBSA-N 1 2 358.829 3.400 50 30 FGEALO Cc1ccc2nc(C3C(=[NH2+])N(Cc4ccccc4Cl)C=C3O)[nH]c2c1 ZINC000019820079 206326782 /nfs/dbraw/zinc/32/67/82/206326782.db2.gz JRNVCLGGSFXCNA-UHFFFAOYSA-N 1 2 352.825 3.237 50 30 FGEALO COc1ccc([C@H]2c3c(N)nc(SC)[nH+]c3NC3=C2C(=O)CCC3)cc1 ZINC000012536987 494239279 /nfs/dbraw/zinc/23/92/79/494239279.db2.gz XWTGZJUPAPPTEL-CQSZACIVSA-N 1 2 368.462 3.354 50 30 FGEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000014021975 494300076 /nfs/dbraw/zinc/30/00/76/494300076.db2.gz PEKQOUFXOCKZBE-INIZCTEOSA-N 1 2 359.433 3.203 50 30 FGEALO C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000014021975 494300083 /nfs/dbraw/zinc/30/00/83/494300083.db2.gz PEKQOUFXOCKZBE-INIZCTEOSA-N 1 2 359.433 3.203 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(F)cc3Cl)CC2)cc1 ZINC000014015366 494300265 /nfs/dbraw/zinc/30/02/65/494300265.db2.gz DZJMVNBALXDJEI-UHFFFAOYSA-N 1 2 357.816 3.309 50 30 FGEALO N#Cc1ccc(OCC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)cc1 ZINC000014524782 494320351 /nfs/dbraw/zinc/32/03/51/494320351.db2.gz NGZRLCQCZJIDSO-UHFFFAOYSA-N 1 2 356.451 3.018 50 30 FGEALO O=[N+]([O-])c1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000019771900 494460637 /nfs/dbraw/zinc/46/06/37/494460637.db2.gz AFDSHHOLWQSBQT-DEDYPNTBSA-N 1 2 358.829 3.400 50 30 FGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2cccs2)O3)CC1 ZINC000022859943 494539041 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CCc1[nH]c(C)c(-c2cc(-c3cc(OC)ccc3OC)nc(N)c2C#N)[nH+]1 ZINC000067983038 208744090 /nfs/dbraw/zinc/74/40/90/208744090.db2.gz MTELHIIUMFFDCZ-UHFFFAOYSA-N 1 2 363.421 3.481 50 30 FGEALO N#Cc1cccc(C[NH+]2CCN(Cc3ccc(Br)cn3)CC2)c1 ZINC000095960370 209091590 /nfs/dbraw/zinc/09/15/90/209091590.db2.gz JXOOHRLFTVXCIO-UHFFFAOYSA-N 1 2 371.282 3.034 50 30 FGEALO O=C(C[NH+]1CCC(O)CC1)Nc1nc(-c2cc(F)ccc2F)cs1 ZINC000029119254 493818358 /nfs/dbraw/zinc/81/83/58/493818358.db2.gz JLDPOBFGGQNBME-UHFFFAOYSA-N 1 2 353.394 3.133 50 30 FGEALO COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000020591638 494476966 /nfs/dbraw/zinc/47/69/66/494476966.db2.gz HKCLHPJFPNJQRK-YVLHZVERSA-N 1 2 367.401 3.165 50 30 FGEALO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000023186596 494555307 /nfs/dbraw/zinc/55/53/07/494555307.db2.gz BJEHVHOQRMQNQU-LJQANCHMSA-N 1 2 353.397 3.099 50 30 FGEALO N#Cc1ccccc1NC(=O)CC[N@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000023186596 494555308 /nfs/dbraw/zinc/55/53/08/494555308.db2.gz BJEHVHOQRMQNQU-LJQANCHMSA-N 1 2 353.397 3.099 50 30 FGEALO COc1cc(-c2cc(-c3ccc(N(C)C)[nH+]c3)c(C#N)c(N)n2)ccc1O ZINC000067975033 494716814 /nfs/dbraw/zinc/71/68/14/494716814.db2.gz HEUFHJDXKVVWLW-UHFFFAOYSA-N 1 2 361.405 3.045 50 30 FGEALO N#Cc1ccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1 ZINC000007927289 207212471 /nfs/dbraw/zinc/21/24/71/207212471.db2.gz XZRKASIIVWAJCV-KRWDZBQOSA-N 1 2 355.463 3.239 50 30 FGEALO N#Cc1ccc(NC(=O)C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)cc1 ZINC000007927289 207212475 /nfs/dbraw/zinc/21/24/75/207212475.db2.gz XZRKASIIVWAJCV-KRWDZBQOSA-N 1 2 355.463 3.239 50 30 FGEALO C[C@H](NC(=O)[C@H](C)Oc1ccc(C#N)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012549677 207391445 /nfs/dbraw/zinc/39/14/45/207391445.db2.gz KOPOQLFHWCUUQL-HOTGVXAUSA-N 1 2 360.417 3.389 50 30 FGEALO Cc1cc(O)c(CN2CC[NH+](C)CC2)c2c1C(=O)/C(=C\c1ccccc1)O2 ZINC000037857517 208189441 /nfs/dbraw/zinc/18/94/41/208189441.db2.gz YMXCWUNIQYFHLL-CPNJWEJPSA-N 1 2 364.445 3.064 50 30 FGEALO C=CCO[C@H](C[NH+]1CCN(C(=O)CC(C)C)CC1)c1cccc(OC)c1 ZINC000034915455 494070400 /nfs/dbraw/zinc/07/04/00/494070400.db2.gz DUOMUZVCURZTSZ-HXUWFJFHSA-N 1 2 360.498 3.129 50 30 FGEALO N#Cc1ccc(C(=O)N2CC[NH+](CCOc3ccccc3Cl)CC2)cc1 ZINC000014169043 494308213 /nfs/dbraw/zinc/30/82/13/494308213.db2.gz CZCRCGAAQIPIAG-UHFFFAOYSA-N 1 2 369.852 3.048 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3csc4c3CCCC4)CC2)cc1 ZINC000023436981 494567438 /nfs/dbraw/zinc/56/74/38/494567438.db2.gz MKDVTEMFYIUJNT-UHFFFAOYSA-N 1 2 365.502 3.457 50 30 FGEALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)C1 ZINC000033487626 521114413 /nfs/dbraw/zinc/11/44/13/521114413.db2.gz PESPVVDTHYZOHB-FPXKJXHESA-N 1 2 370.493 3.142 50 30 FGEALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)C1 ZINC000033487626 521114421 /nfs/dbraw/zinc/11/44/21/521114421.db2.gz PESPVVDTHYZOHB-FPXKJXHESA-N 1 2 370.493 3.142 50 30 FGEALO O=C(CN1CCS/C1=[NH+]/Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001821002 526797598 /nfs/dbraw/zinc/79/75/98/526797598.db2.gz GPGQQSZZSZTUTC-VHEBQXMUSA-N 1 2 355.419 3.383 50 30 FGEALO N#Cc1c(Br)cccc1NCc1ccc[nH+]c1N1CCOCC1 ZINC000225492306 132284944 /nfs/dbraw/zinc/28/49/44/132284944.db2.gz RZNVTLOGNKSQOX-UHFFFAOYSA-N 1 2 373.254 3.164 50 30 FGEALO N#Cc1c(N)nc(-c2cc[nH]c2)cc1-c1ccccc1OCCn1cc[nH+]c1 ZINC000071661806 494095568 /nfs/dbraw/zinc/09/55/68/494095568.db2.gz HEOODYUFIGIOHA-UHFFFAOYSA-N 1 2 370.416 3.473 50 30 FGEALO C=CCOc1ccc(C(=O)NCCc2cn3ccccc3[nH+]2)cc1OCC ZINC000055413849 494340532 /nfs/dbraw/zinc/34/05/32/494340532.db2.gz RRGDYMAMXNRBBE-UHFFFAOYSA-N 1 2 365.433 3.270 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(F)cc1)[N@H+](C)CC3)OCO2 ZINC000020112896 494467392 /nfs/dbraw/zinc/46/73/92/494467392.db2.gz LSOSEYNMNBUNJZ-QGZVFWFLSA-N 1 2 369.392 3.174 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccc(F)cc1)[N@@H+](C)CC3)OCO2 ZINC000020112896 494467396 /nfs/dbraw/zinc/46/73/96/494467396.db2.gz LSOSEYNMNBUNJZ-QGZVFWFLSA-N 1 2 369.392 3.174 50 30 FGEALO N#Cc1ccccc1NC(=O)CC[N@@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000023186594 494554488 /nfs/dbraw/zinc/55/44/88/494554488.db2.gz BJEHVHOQRMQNQU-IBGZPJMESA-N 1 2 353.397 3.099 50 30 FGEALO N#Cc1ccccc1NC(=O)CC[N@H+]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000023186594 494554489 /nfs/dbraw/zinc/55/44/89/494554489.db2.gz BJEHVHOQRMQNQU-IBGZPJMESA-N 1 2 353.397 3.099 50 30 FGEALO [NH2+]=C(NOC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccncc1 ZINC000004904878 526807654 /nfs/dbraw/zinc/80/76/54/526807654.db2.gz PFNYRSXPOORDMA-UHFFFAOYSA-N 1 2 368.220 3.411 50 30 FGEALO C#CC[N@@H+](CC(=O)Nc1cc(OC)cc(OC)c1)[C@H]1CCc2ccccc21 ZINC000047406027 570887488 /nfs/dbraw/zinc/88/74/88/570887488.db2.gz DQHGSDCTAPBPDM-NRFANRHFSA-N 1 2 364.445 3.265 50 30 FGEALO C#CC[N@H+](CC(=O)Nc1cc(OC)cc(OC)c1)[C@H]1CCc2ccccc21 ZINC000047406027 570887489 /nfs/dbraw/zinc/88/74/89/570887489.db2.gz DQHGSDCTAPBPDM-NRFANRHFSA-N 1 2 364.445 3.265 50 30 FGEALO C=CC[NH+]1CCN(C(=O)c2cccc(-c3cc(C)nc(CCC)n3)c2)CC1 ZINC000426370673 571216158 /nfs/dbraw/zinc/21/61/58/571216158.db2.gz VAAFHLZNEICKEN-UHFFFAOYSA-N 1 2 364.493 3.348 50 30 FGEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000013016401 220054101 /nfs/dbraw/zinc/05/41/01/220054101.db2.gz HYYCMBCANOJZAF-AWEZNQCLSA-N 1 2 370.478 3.407 50 30 FGEALO C=CCNc1nc(Nc2ccc(C(C)C)cc2)nc(N2CCOCC2)[nH+]1 ZINC000004498904 132306146 /nfs/dbraw/zinc/30/61/46/132306146.db2.gz QMQYZBOINKGXDU-UHFFFAOYSA-N 1 2 354.458 3.173 50 30 FGEALO CC(C)c1ncc(CN2CCc3[nH+]c[nH]c3[C@H]2c2cccc(C#N)c2)cn1 ZINC000072435054 494175159 /nfs/dbraw/zinc/17/51/59/494175159.db2.gz UABROUWTEPCJPP-HXUWFJFHSA-N 1 2 358.449 3.342 50 30 FGEALO COc1cc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)ccc1O ZINC000019849089 494461991 /nfs/dbraw/zinc/46/19/91/494461991.db2.gz YYYWGERCHWVWDK-FYJGNVAPSA-N 1 2 359.857 3.206 50 30 FGEALO COc1c2c(c(C(=O)/C=C/c3ccc(F)cc3)c3c1C[N@H+](C)CC3)OCO2 ZINC000020112595 494467612 /nfs/dbraw/zinc/46/76/12/494467612.db2.gz AQRGDSMHLFQTGK-VMPITWQZSA-N 1 2 369.392 3.447 50 30 FGEALO COc1c2c(c(C(=O)/C=C/c3ccc(F)cc3)c3c1C[N@@H+](C)CC3)OCO2 ZINC000020112595 494467618 /nfs/dbraw/zinc/46/76/18/494467618.db2.gz AQRGDSMHLFQTGK-VMPITWQZSA-N 1 2 369.392 3.447 50 30 FGEALO COc1ccc(/C=C2\Oc3c(c(C)cc(O)c3C[NH+](C)C)C2=O)cc1OC ZINC000020589907 494477111 /nfs/dbraw/zinc/47/71/11/494477111.db2.gz HVNZBTIWUREQLB-ZDLGFXPLSA-N 1 2 369.417 3.396 50 30 FGEALO Cc1cc(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C)n1C1CC1 ZINC000023717930 494577254 /nfs/dbraw/zinc/57/72/54/494577254.db2.gz XFBNGKRMABFBJR-UHFFFAOYSA-N 1 2 362.477 3.270 50 30 FGEALO Cc1ccc2[nH]c(C[NH+]3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)c2c1 ZINC000091665822 494639115 /nfs/dbraw/zinc/63/91/15/494639115.db2.gz XUVZUCQIKIEHIQ-UHFFFAOYSA-N 1 2 372.472 3.026 50 30 FGEALO C=CC[NH+]1CCN(C(=O)c2cc(Br)c(CCC)s2)CC1 ZINC000020337206 518864191 /nfs/dbraw/zinc/86/41/91/518864191.db2.gz OZCNXBIHCSIVPX-UHFFFAOYSA-N 1 2 357.317 3.407 50 30 FGEALO C=CCC1(CC=C)CCC[N@H+]1Cc1cnc(S(C)(=O)=O)n1CC(C)C ZINC000012434302 695606212 /nfs/dbraw/zinc/60/62/12/695606212.db2.gz FGFVIZUSNUPBKX-UHFFFAOYSA-N 1 2 365.543 3.429 50 30 FGEALO C=CCC1(CC=C)CCC[N@@H+]1Cc1cnc(S(C)(=O)=O)n1CC(C)C ZINC000012434302 695606217 /nfs/dbraw/zinc/60/62/17/695606217.db2.gz FGFVIZUSNUPBKX-UHFFFAOYSA-N 1 2 365.543 3.429 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000004904808 207059654 /nfs/dbraw/zinc/05/96/54/207059654.db2.gz GRWQQTIQIKOIHG-UHFFFAOYSA-N 1 2 354.149 3.379 50 30 FGEALO Cc1c(C=[NH+]Nc2cccc3cccnc32)c(=O)n(-c2ccccc2)n1C ZINC000005009640 207070438 /nfs/dbraw/zinc/07/04/38/207070438.db2.gz ZSNCRDPVELIHAG-OEAKJJBVSA-N 1 2 357.417 3.479 50 30 FGEALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)Nc2sccc2C#N)c1 ZINC000007718328 207203574 /nfs/dbraw/zinc/20/35/74/207203574.db2.gz GAJHABCNTIUARN-INIZCTEOSA-N 1 2 371.462 3.413 50 30 FGEALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)Nc2sccc2C#N)c1 ZINC000007718328 207203578 /nfs/dbraw/zinc/20/35/78/207203578.db2.gz GAJHABCNTIUARN-INIZCTEOSA-N 1 2 371.462 3.413 50 30 FGEALO CC[NH+]1CCN(c2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)CC1 ZINC000003038174 132384643 /nfs/dbraw/zinc/38/46/43/132384643.db2.gz NFUYTRODPGUHPF-XSFVSMFZSA-N 1 2 354.410 3.193 50 30 FGEALO CCOC(=O)c1c(/N=C/c2ccc(OC)cc2O)sc2c1CC[N@H+](C)C2 ZINC000002267200 493804768 /nfs/dbraw/zinc/80/47/68/493804768.db2.gz MBXYHDRPBLWXKU-KEBDBYFISA-N 1 2 374.462 3.378 50 30 FGEALO CCOC(=O)c1c(/N=C/c2ccc(OC)cc2O)sc2c1CC[N@@H+](C)C2 ZINC000002267200 493804771 /nfs/dbraw/zinc/80/47/71/493804771.db2.gz MBXYHDRPBLWXKU-KEBDBYFISA-N 1 2 374.462 3.378 50 30 FGEALO Cc1nnc(N2CC[NH+](Cc3ccc(F)cc3Cl)CC2)c(C#N)c1C ZINC000029618568 493847342 /nfs/dbraw/zinc/84/73/42/493847342.db2.gz RXJOSHOIYWMWFT-UHFFFAOYSA-N 1 2 359.836 3.080 50 30 FGEALO Cc1nnc([C@@H]2Cc3ccccc3C[N@@H+]2CCOc2ccc(C#N)cc2)o1 ZINC000058406101 493849871 /nfs/dbraw/zinc/84/98/71/493849871.db2.gz JPWWWARNZBMDSU-FQEVSTJZSA-N 1 2 360.417 3.428 50 30 FGEALO Cc1nnc([C@@H]2Cc3ccccc3C[N@H+]2CCOc2ccc(C#N)cc2)o1 ZINC000058406101 493849873 /nfs/dbraw/zinc/84/98/73/493849873.db2.gz JPWWWARNZBMDSU-FQEVSTJZSA-N 1 2 360.417 3.428 50 30 FGEALO N#CCSc1ccccc1C(=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000052410296 494022671 /nfs/dbraw/zinc/02/26/71/494022671.db2.gz XOSOUOGSFTXLNS-UHFFFAOYSA-N 1 2 357.504 3.322 50 30 FGEALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1 ZINC000012600306 494246616 /nfs/dbraw/zinc/24/66/16/494246616.db2.gz PESPVVDTHYZOHB-UOEVCUDDSA-N 1 2 370.493 3.142 50 30 FGEALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1 ZINC000012600306 494246620 /nfs/dbraw/zinc/24/66/20/494246620.db2.gz PESPVVDTHYZOHB-UOEVCUDDSA-N 1 2 370.493 3.142 50 30 FGEALO C=CCSc1ccccc1NC(=O)C[N@@H+](CCCO)Cc1cccnc1 ZINC000089913985 494400485 /nfs/dbraw/zinc/40/04/85/494400485.db2.gz MGSIIOWJMJESKM-UHFFFAOYSA-N 1 2 371.506 3.183 50 30 FGEALO C=CCSc1ccccc1NC(=O)C[N@H+](CCCO)Cc1cccnc1 ZINC000089913985 494400489 /nfs/dbraw/zinc/40/04/89/494400489.db2.gz MGSIIOWJMJESKM-UHFFFAOYSA-N 1 2 371.506 3.183 50 30 FGEALO COc1ccccc1[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1[nH+]ccn1C ZINC000017591356 494414934 /nfs/dbraw/zinc/41/49/34/494414934.db2.gz LLNJSWYOYKYUTO-SFHVURJKSA-N 1 2 363.377 3.410 50 30 FGEALO C[C@H](c1nc(C(C)(C)C)no1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023903888 494590171 /nfs/dbraw/zinc/59/01/71/494590171.db2.gz OUXHUHSJTVSJSG-OAHLLOKOSA-N 1 2 353.470 3.118 50 30 FGEALO C#CC[N@@H+](CC(=O)Nc1cc(OC)ccc1OC)[C@H]1CCc2ccccc21 ZINC000047406053 494699443 /nfs/dbraw/zinc/69/94/43/494699443.db2.gz ZSGVGXCMHSPBBX-FQEVSTJZSA-N 1 2 364.445 3.265 50 30 FGEALO C#CC[N@H+](CC(=O)Nc1cc(OC)ccc1OC)[C@H]1CCc2ccccc21 ZINC000047406053 494699451 /nfs/dbraw/zinc/69/94/51/494699451.db2.gz ZSGVGXCMHSPBBX-FQEVSTJZSA-N 1 2 364.445 3.265 50 30 FGEALO O=C1c2ccccc2OC/C1=C\c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000075280057 494718823 /nfs/dbraw/zinc/71/88/23/494718823.db2.gz LLPWCZJOVCZHBO-OBGWFSINSA-N 1 2 365.429 3.056 50 30 FGEALO [NH2+]=C(NOC(=O)c1csc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1 ZINC000004389953 526810129 /nfs/dbraw/zinc/81/01/29/526810129.db2.gz PTANEBORNOOQIU-UHFFFAOYSA-N 1 2 359.285 3.152 50 30 FGEALO O=[N+]([O-])c1ccccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000244602097 527397610 /nfs/dbraw/zinc/39/76/10/527397610.db2.gz DXLAPXDLGPZWKB-UHFFFAOYSA-N 1 2 358.829 3.400 50 30 FGEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000082108728 571165300 /nfs/dbraw/zinc/16/53/00/571165300.db2.gz GUDWBYLEDQBCOS-HNNXBMFYSA-N 1 2 374.460 3.419 50 30 FGEALO C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[N@@H+](C)CC(=O)Nc1cccc(F)c1 ZINC000082108728 571165303 /nfs/dbraw/zinc/16/53/03/571165303.db2.gz GUDWBYLEDQBCOS-HNNXBMFYSA-N 1 2 374.460 3.419 50 30 FGEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000013016399 220053636 /nfs/dbraw/zinc/05/36/36/220053636.db2.gz HYYCMBCANOJZAF-CQSZACIVSA-N 1 2 370.478 3.407 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CCC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000036025454 207261717 /nfs/dbraw/zinc/26/17/17/207261717.db2.gz PUGTZMPAXSKRFM-VGOFRKELSA-N 1 2 371.477 3.454 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#C[C@](C)(O)CCC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000036025454 207261719 /nfs/dbraw/zinc/26/17/19/207261719.db2.gz PUGTZMPAXSKRFM-VGOFRKELSA-N 1 2 371.477 3.454 50 30 FGEALO C[C@H](NC(=O)Nc1ccc(C#N)cc1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000040067644 208220832 /nfs/dbraw/zinc/22/08/32/208220832.db2.gz NRRZKJSQDNKPTL-OXJNMPFZSA-N 1 2 364.449 3.142 50 30 FGEALO CC1=C[C@H](c2ccc(Cl)cc2)N2N=C(NC(=O)c3ccco3)NC2=[NH+]1 ZINC000006782724 493979699 /nfs/dbraw/zinc/97/96/99/493979699.db2.gz HTFNEGVNDJHXQF-CYBMUJFWSA-N 1 2 355.785 3.429 50 30 FGEALO Cc1[nH+]cc(-c2cc(-c3cnn(-c4ccc(F)cc4)c3)nc(N)c2C#N)n1C ZINC000071776618 494100723 /nfs/dbraw/zinc/10/07/23/494100723.db2.gz QDZFQXDYNMOSGB-UHFFFAOYSA-N 1 2 373.395 3.236 50 30 FGEALO C[N@H+](CCOc1ccccc1F)CC(=O)Nc1cc(Cl)ccc1C#N ZINC000008724179 494101610 /nfs/dbraw/zinc/10/16/10/494101610.db2.gz DPFIFVOMJJMKMI-UHFFFAOYSA-N 1 2 361.804 3.300 50 30 FGEALO C[N@@H+](CCOc1ccccc1F)CC(=O)Nc1cc(Cl)ccc1C#N ZINC000008724179 494101616 /nfs/dbraw/zinc/10/16/16/494101616.db2.gz DPFIFVOMJJMKMI-UHFFFAOYSA-N 1 2 361.804 3.300 50 30 FGEALO C#CC[N@@H+](Cc1cccc(C)n1)C[C@H](O)COc1cccc2ccccc21 ZINC000072305020 494149740 /nfs/dbraw/zinc/14/97/40/494149740.db2.gz AODNPHMBPBCOFR-NRFANRHFSA-N 1 2 360.457 3.418 50 30 FGEALO C#CC[N@H+](Cc1cccc(C)n1)C[C@H](O)COc1cccc2ccccc21 ZINC000072305020 494149742 /nfs/dbraw/zinc/14/97/42/494149742.db2.gz AODNPHMBPBCOFR-NRFANRHFSA-N 1 2 360.457 3.418 50 30 FGEALO C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022877750 494540267 /nfs/dbraw/zinc/54/02/67/494540267.db2.gz NLHRBNZDPQJHQH-ZAOIQFLMSA-N 1 2 374.488 3.216 50 30 FGEALO C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(-c2c[nH]c[nH+]2)cc1 ZINC000170597168 495531484 /nfs/dbraw/zinc/53/14/84/495531484.db2.gz JEVSPEIIUKYEQC-GFCCVEGCSA-N 1 2 368.466 3.282 50 30 FGEALO Cc1cc(C)n(-c2ccc(C(N)=[NH+]OCc3ccccc3Cl)cn2)n1 ZINC000058342470 524475662 /nfs/dbraw/zinc/47/56/62/524475662.db2.gz WFOCSBKFAQSWOK-UHFFFAOYSA-N 1 2 355.829 3.375 50 30 FGEALO [NH2+]=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1CSCCS1 ZINC000004324065 207013209 /nfs/dbraw/zinc/01/32/09/207013209.db2.gz MGOHAVHOSZEZKW-SNVBAGLBSA-N 1 2 365.402 3.375 50 30 FGEALO CCOC(=O)N[C@@H](n1cc[nH+]c1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003218527 493833139 /nfs/dbraw/zinc/83/31/39/493833139.db2.gz VHEQBFDSJUEERM-ZETCQYMHSA-N 1 2 369.212 3.299 50 30 FGEALO COc1cccc(C[N@H+](C)CC(=O)Nc2cc(Cl)ccc2C#N)c1OC ZINC000003586555 493855223 /nfs/dbraw/zinc/85/52/23/493855223.db2.gz DWQLXPVWYIXARV-UHFFFAOYSA-N 1 2 373.840 3.299 50 30 FGEALO COc1cccc(C[N@@H+](C)CC(=O)Nc2cc(Cl)ccc2C#N)c1OC ZINC000003586555 493855227 /nfs/dbraw/zinc/85/52/27/493855227.db2.gz DWQLXPVWYIXARV-UHFFFAOYSA-N 1 2 373.840 3.299 50 30 FGEALO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+]3CCOCC3)CC[C@@H]21 ZINC000033737236 494062945 /nfs/dbraw/zinc/06/29/45/494062945.db2.gz MXGIYHZVIKLRKE-DWLFOUALSA-N 1 2 355.478 3.420 50 30 FGEALO CN(C(=S)NCC[NH+]1CCOCC1)C(c1ccccc1)c1ccccc1 ZINC000013684798 494293731 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3.141 50 30 FGEALO COc1ccc(C[N@H+](C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)c(OC)c1 ZINC000007266267 207192780 /nfs/dbraw/zinc/19/27/80/207192780.db2.gz KKYFTQCUQSJXRK-AWEZNQCLSA-N 1 2 353.422 3.034 50 30 FGEALO COc1ccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)c(OC)c1 ZINC000007266267 207192783 /nfs/dbraw/zinc/19/27/83/207192783.db2.gz KKYFTQCUQSJXRK-AWEZNQCLSA-N 1 2 353.422 3.034 50 30 FGEALO C[C@H](NC(=O)Nc1ccc(C#N)cc1)[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000040067640 208221444 /nfs/dbraw/zinc/22/14/44/208221444.db2.gz NRRZKJSQDNKPTL-JXFKEZNVSA-N 1 2 364.449 3.142 50 30 FGEALO N#Cc1cccc(C(=O)N2CCC(c3[nH+]ccn3Cc3cccnc3)CC2)c1 ZINC000095503508 209063640 /nfs/dbraw/zinc/06/36/40/209063640.db2.gz OQOXJORWMLNGHZ-UHFFFAOYSA-N 1 2 371.444 3.218 50 30 FGEALO Fc1ccc(C#CC[NH+]2CCN(c3ncnc4sccc43)CC2)cc1 ZINC000157454092 132250895 /nfs/dbraw/zinc/25/08/95/132250895.db2.gz BGZYQSDCZCQRDO-UHFFFAOYSA-N 1 2 352.438 3.004 50 30 FGEALO C[NH+](C)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000008844118 494106587 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/nfs/dbraw/zinc/88/43/17/494884317.db2.gz OREKRQOSIDYBQA-UHFFFAOYSA-N 1 2 351.410 3.441 50 30 FGEALO N#Cc1ccccc1-c1ccc(C[N@H+]2Cc3ccccc3C[C@@H]2C(N)=O)o1 ZINC000215240863 496978624 /nfs/dbraw/zinc/97/86/24/496978624.db2.gz GNPULSZIMCTCBZ-HXUWFJFHSA-N 1 2 357.413 3.230 50 30 FGEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2Cc3ccccc3C[C@@H]2C(N)=O)o1 ZINC000215240863 496978630 /nfs/dbraw/zinc/97/86/30/496978630.db2.gz GNPULSZIMCTCBZ-HXUWFJFHSA-N 1 2 357.413 3.230 50 30 FGEALO C=CCNC(=O)CSc1nc(N)c(-c2ccc(Cl)cc2)c(CC)[nH+]1 ZINC000025054862 518898606 /nfs/dbraw/zinc/89/86/06/518898606.db2.gz BNTYAEWHIAKKIN-UHFFFAOYSA-N 1 2 362.886 3.336 50 30 FGEALO CCc1ccc([C@H](C)NC(=O)CO[NH+]=C(N)c2ccc(Cl)cc2)cc1 ZINC000021585852 524043792 /nfs/dbraw/zinc/04/37/92/524043792.db2.gz YXMOYKBDKXXGQL-ZDUSSCGKSA-N 1 2 359.857 3.417 50 30 FGEALO CC[NH+]1CCN(Cc2c3c(c(C)cc2O)C(=O)/C(=C/c2ccco2)O3)CC1 ZINC000020572759 210236472 /nfs/dbraw/zinc/23/64/72/210236472.db2.gz MBWCTJIYBBEMMJ-PDGQHHTCSA-N 1 2 368.433 3.047 50 30 FGEALO C=CCn1c(C[N@@H+](C)Cc2ccccc2O)nnc1SC[C@H]1CCCO1 ZINC000014998458 210145019 /nfs/dbraw/zinc/14/50/19/210145019.db2.gz IJGTVLACDSRKHS-MRXNPFEDSA-N 1 2 374.510 3.073 50 30 FGEALO C=CCn1c(C[N@H+](C)Cc2ccccc2O)nnc1SC[C@H]1CCCO1 ZINC000014998458 210145024 /nfs/dbraw/zinc/14/50/24/210145024.db2.gz IJGTVLACDSRKHS-MRXNPFEDSA-N 1 2 374.510 3.073 50 30 FGEALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)COc3ccc(C#N)cc3)n2)C1 ZINC000012825190 220034987 /nfs/dbraw/zinc/03/49/87/220034987.db2.gz VKOIXBUVODMCCH-AWEZNQCLSA-N 1 2 370.478 3.264 50 30 FGEALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)COc3ccc(C#N)cc3)n2)C1 ZINC000012825190 220034989 /nfs/dbraw/zinc/03/49/89/220034989.db2.gz VKOIXBUVODMCCH-AWEZNQCLSA-N 1 2 370.478 3.264 50 30 FGEALO CC(C)[N@@H+]1CCc2c(C#N)c(NCCc3ccccc3)n3cnnc3c2C1 ZINC000020713673 211292553 /nfs/dbraw/zinc/29/25/53/211292553.db2.gz UWKNEKGJJHAURK-UHFFFAOYSA-N 1 2 360.465 3.022 50 30 FGEALO CC(C)[N@H+]1CCc2c(C#N)c(NCCc3ccccc3)n3cnnc3c2C1 ZINC000020713673 211292559 /nfs/dbraw/zinc/29/25/59/211292559.db2.gz UWKNEKGJJHAURK-UHFFFAOYSA-N 1 2 360.465 3.022 50 30 FGEALO N#Cc1nc(COc2ccc(Cl)cc2)oc1NCCCn1cc[nH+]c1 ZINC000002207463 210382832 /nfs/dbraw/zinc/38/28/32/210382832.db2.gz FUMVPYYATYNNRR-UHFFFAOYSA-N 1 2 357.801 3.477 50 30 FGEALO COc1ccc(OCC[N@H+](C)CC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000096981610 222148249 /nfs/dbraw/zinc/14/82/49/222148249.db2.gz FPFLPDBOLDUVEZ-UHFFFAOYSA-N 1 2 373.478 3.195 50 30 FGEALO COc1ccc(OCC[N@@H+](C)CC(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000096981610 222148255 /nfs/dbraw/zinc/14/82/55/222148255.db2.gz FPFLPDBOLDUVEZ-UHFFFAOYSA-N 1 2 373.478 3.195 50 30 FGEALO Cc1ncc(C[NH+]2CCN(c3nc(C(F)(F)F)ccc3C#N)CC2)s1 ZINC000115517001 495513023 /nfs/dbraw/zinc/51/30/23/495513023.db2.gz MWBPUUSHVLXHCV-UHFFFAOYSA-N 1 2 367.400 3.059 50 30 FGEALO Cc1cc(C#N)ccc1C(=O)N[C@H]1CC[N@@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000245650920 497488467 /nfs/dbraw/zinc/48/84/67/497488467.db2.gz DLBVXBDAQBQNJH-OALUTQOASA-N 1 2 355.388 3.320 50 30 FGEALO Cc1cc(C#N)ccc1C(=O)N[C@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000245650920 497488468 /nfs/dbraw/zinc/48/84/68/497488468.db2.gz DLBVXBDAQBQNJH-OALUTQOASA-N 1 2 355.388 3.320 50 30 FGEALO O=C(NCc1cc(Cl)ccc1N1CCOCC1)[C@H]1CCn2cc[nH+]c2C1 ZINC000328864800 498966286 /nfs/dbraw/zinc/96/62/86/498966286.db2.gz ZMGDWEXQGNGAGV-AWEZNQCLSA-N 1 2 374.872 3.092 50 30 FGEALO C[C@@H](NC(=O)C[N@@H+]1CCC=C(c2ccccc2)C1)C(=O)N1CCCCC1 ZINC000328911155 498981949 /nfs/dbraw/zinc/98/19/49/498981949.db2.gz NYUCFDOFYUROKC-QGZVFWFLSA-N 1 2 355.482 3.133 50 30 FGEALO C[C@@H](NC(=O)C[N@H+]1CCC=C(c2ccccc2)C1)C(=O)N1CCCCC1 ZINC000328911155 498981954 /nfs/dbraw/zinc/98/19/54/498981954.db2.gz NYUCFDOFYUROKC-QGZVFWFLSA-N 1 2 355.482 3.133 50 30 FGEALO COc1ccc(OCCCC(=O)ONC(=[NH2+])c2ccccc2Cl)cc1 ZINC000008429710 524944449 /nfs/dbraw/zinc/94/44/49/524944449.db2.gz XQJQANMAMQBVSO-UHFFFAOYSA-N 1 2 362.813 3.371 50 30 FGEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)cc1 ZINC000022468131 210235143 /nfs/dbraw/zinc/23/51/43/210235143.db2.gz BBKUNMWHHVWRAH-MOSHPQCFSA-N 1 2 364.445 3.064 50 30 FGEALO COc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1O ZINC000019849078 211259595 /nfs/dbraw/zinc/25/95/95/211259595.db2.gz LWIQDRDQACXVOQ-FYJGNVAPSA-N 1 2 359.857 3.206 50 30 FGEALO COCCn1cc(-c2cc(-c3c[nH]c[nH+]3)c(C#N)c(N)n2)c2ccccc21 ZINC000071776865 221375439 /nfs/dbraw/zinc/37/54/39/221375439.db2.gz VJBVPIFOFFRISY-UHFFFAOYSA-N 1 2 358.405 3.194 50 30 FGEALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2ccc(C#N)cc2)c(OC)c1 ZINC000007719656 494038208 /nfs/dbraw/zinc/03/82/08/494038208.db2.gz LSCQLUIWSATKPI-LJQANCHMSA-N 1 2 365.433 3.351 50 30 FGEALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2ccc(C#N)cc2)c(OC)c1 ZINC000007719656 494038210 /nfs/dbraw/zinc/03/82/10/494038210.db2.gz LSCQLUIWSATKPI-LJQANCHMSA-N 1 2 365.433 3.351 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)NCCC3=CCCCC3)CC2)cc1 ZINC000053518190 494141948 /nfs/dbraw/zinc/14/19/48/494141948.db2.gz LJWSXFNYQPOBCP-UHFFFAOYSA-N 1 2 352.482 3.276 50 30 FGEALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1 ZINC000012600304 494245786 /nfs/dbraw/zinc/24/57/86/494245786.db2.gz PESPVVDTHYZOHB-RBYWHNRPSA-N 1 2 370.493 3.142 50 30 FGEALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1 ZINC000012600304 494245791 /nfs/dbraw/zinc/24/57/91/494245791.db2.gz PESPVVDTHYZOHB-RBYWHNRPSA-N 1 2 370.493 3.142 50 30 FGEALO C=CCc1ccccc1OCC[N@@H+](C)Cc1ccc(S(C)(=O)=O)cc1 ZINC000055227047 494316697 /nfs/dbraw/zinc/31/66/97/494316697.db2.gz AMUFYUFTCYYASW-UHFFFAOYSA-N 1 2 359.491 3.329 50 30 FGEALO C=CCc1ccccc1OCC[N@H+](C)Cc1ccc(S(C)(=O)=O)cc1 ZINC000055227047 494316700 /nfs/dbraw/zinc/31/67/00/494316700.db2.gz AMUFYUFTCYYASW-UHFFFAOYSA-N 1 2 359.491 3.329 50 30 FGEALO N#Cc1ccc(C(=O)N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1 ZINC000023642441 494574445 /nfs/dbraw/zinc/57/44/45/494574445.db2.gz KGQYIWWZPNOFPZ-UHFFFAOYSA-N 1 2 369.852 3.048 50 30 FGEALO C[C@@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)[NH+]1CCOCC1 ZINC000170623767 495537162 /nfs/dbraw/zinc/53/71/62/495537162.db2.gz AESBZAXYQPMYMX-HNNXBMFYSA-N 1 2 362.433 3.499 50 30 FGEALO N#Cc1ccccc1-c1ccc(C[N@H+]2CCNC(=O)[C@@H]2Cc2ccccc2)o1 ZINC000215252466 496978806 /nfs/dbraw/zinc/97/88/06/496978806.db2.gz YRHLFXBDVYWHHA-NRFANRHFSA-N 1 2 371.440 3.361 50 30 FGEALO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCNC(=O)[C@@H]2Cc2ccccc2)o1 ZINC000215252466 496978813 /nfs/dbraw/zinc/97/88/13/496978813.db2.gz YRHLFXBDVYWHHA-NRFANRHFSA-N 1 2 371.440 3.361 50 30 FGEALO Cc1[nH+]c2c(n1CCO)CC[C@H](NC(=O)CCc1c[nH]c3ccccc13)C2 ZINC000328591666 498869840 /nfs/dbraw/zinc/86/98/40/498869840.db2.gz IVCVPDBLRILSGZ-INIZCTEOSA-N 1 2 366.465 3.112 50 30 FGEALO Cc1ccc(-n2c[nH+]c3c2CCN(c2nc4c(cc2C#N)COCC4)C3)cc1 ZINC000582103234 506134307 /nfs/dbraw/zinc/13/43/07/506134307.db2.gz AWSNQNZTFNKNBV-UHFFFAOYSA-N 1 2 371.444 3.083 50 30 FGEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCN(C(=O)c3ccccc3)CC2)O1 ZINC000019933770 210155563 /nfs/dbraw/zinc/15/55/63/210155563.db2.gz HOOAGDNYLVYJDB-JOCHJYFZSA-N 1 2 354.494 3.186 50 30 FGEALO N#Cc1ccc(OCC[NH+]2CCN(Cc3ccc(Cl)s3)CC2)cc1 ZINC000023083127 211375925 /nfs/dbraw/zinc/37/59/25/211375925.db2.gz GHYZPMQZENGZCA-UHFFFAOYSA-N 1 2 361.898 3.470 50 30 FGEALO Cc1ccc2c(C)nc(NC3=[NH+]CN([C@@H]4CCC[C@H](C)[C@H]4C)CN3)nc2c1 ZINC000016994367 211175175 /nfs/dbraw/zinc/17/51/75/211175175.db2.gz UVJAURJSRPJZJF-QMTMVMCOSA-N 1 2 366.513 3.469 50 30 FGEALO C[N@@H+]1CCc2c(C#N)c(NC3CCCCC3)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013817463 211061863 /nfs/dbraw/zinc/06/18/63/211061863.db2.gz UQGSIDMQNAEDIH-INIZCTEOSA-N 1 2 369.513 3.277 50 30 FGEALO C[N@H+]1CCc2c(C#N)c(NC3CCCCC3)nc(NC[C@@H]3CCCO3)c2C1 ZINC000013817463 211061866 /nfs/dbraw/zinc/06/18/66/211061866.db2.gz UQGSIDMQNAEDIH-INIZCTEOSA-N 1 2 369.513 3.277 50 30 FGEALO Cc1cc(C#N)ccc1C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000127340007 494930718 /nfs/dbraw/zinc/93/07/18/494930718.db2.gz DLBVXBDAQBQNJH-RBUKOAKNSA-N 1 2 355.388 3.320 50 30 FGEALO Cc1cc(C#N)ccc1C(=O)N[C@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000127340007 494930720 /nfs/dbraw/zinc/93/07/20/494930720.db2.gz DLBVXBDAQBQNJH-RBUKOAKNSA-N 1 2 355.388 3.320 50 30 FGEALO CC[NH+]=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000005825739 521508495 /nfs/dbraw/zinc/50/84/95/521508495.db2.gz HQDJERXNWMJINZ-MRXNPFEDSA-N 1 2 371.437 3.488 50 30 FGEALO COc1ccccc1NC(=S)NN=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000254486641 713675972 /nfs/dbraw/zinc/67/59/72/713675972.db2.gz DFKNGCRWZKQQFK-UHFFFAOYSA-N 1 2 351.435 3.201 50 30 FGEALO Cc1cc(O)c(CN2CC[NH+](C)CC2)c2c1C(=O)/C(=C/c1ccccc1)O2 ZINC000020573205 210237261 /nfs/dbraw/zinc/23/72/61/210237261.db2.gz YMXCWUNIQYFHLL-UYRXBGFRSA-N 1 2 364.445 3.064 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)cc3F)CC2)cc1 ZINC000012886682 220039418 /nfs/dbraw/zinc/03/94/18/220039418.db2.gz KUYFXCDULWEEHX-UHFFFAOYSA-N 1 2 357.816 3.309 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc4c(s3)CCC4)CC2)cc1 ZINC000023731428 211395810 /nfs/dbraw/zinc/39/58/10/211395810.db2.gz RCDFCWHGTGGTKU-UHFFFAOYSA-N 1 2 351.475 3.066 50 30 FGEALO Cc1ccc(-c2noc(CN3CC[NH+](Cc4cccc(C#N)c4)CC3)n2)cc1 ZINC000022842053 211366550 /nfs/dbraw/zinc/36/65/50/211366550.db2.gz ZVARSDBCRZJLGM-UHFFFAOYSA-N 1 2 373.460 3.235 50 30 FGEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(F)cc1)[N@H+](C)CC3)OCO2 ZINC000020112893 220313563 /nfs/dbraw/zinc/31/35/63/220313563.db2.gz LSOSEYNMNBUNJZ-KRWDZBQOSA-N 1 2 369.392 3.174 50 30 FGEALO COc1c2c(cc3c1[C@H](C#CCOc1ccc(F)cc1)[N@@H+](C)CC3)OCO2 ZINC000020112893 220313567 /nfs/dbraw/zinc/31/35/67/220313567.db2.gz LSOSEYNMNBUNJZ-KRWDZBQOSA-N 1 2 369.392 3.174 50 30 FGEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000008231496 494077697 /nfs/dbraw/zinc/07/76/97/494077697.db2.gz OZYUJTXUYLQLJY-HNNXBMFYSA-N 1 2 369.446 3.167 50 30 FGEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000008231496 494077699 /nfs/dbraw/zinc/07/76/99/494077699.db2.gz OZYUJTXUYLQLJY-HNNXBMFYSA-N 1 2 369.446 3.167 50 30 FGEALO C[C@@H](CNc1oc(C23CC4CC(CC(C4)C2)C3)nc1C#N)[NH+]1CCOCC1 ZINC000072238606 494145424 /nfs/dbraw/zinc/14/54/24/494145424.db2.gz VEVVMEVSXRGDBG-HILYYZTDSA-N 1 2 370.497 3.147 50 30 FGEALO C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012549674 494240081 /nfs/dbraw/zinc/24/00/81/494240081.db2.gz KOPOQLFHWCUUQL-JKSUJKDBSA-N 1 2 360.417 3.389 50 30 FGEALO C[NH+]=C(Nc1ccc(C(C)=O)cc1)SCCNC(=O)c1ccccc1 ZINC000096026539 494997645 /nfs/dbraw/zinc/99/76/45/494997645.db2.gz BMLPISMHHUUISL-UHFFFAOYSA-N 1 2 355.463 3.259 50 30 FGEALO COC(=O)c1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000244811627 521989563 /nfs/dbraw/zinc/98/95/63/521989563.db2.gz SIBSISCNTXQXEG-UHFFFAOYSA-N 1 2 371.868 3.278 50 30 FGEALO O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000067871593 526336486 /nfs/dbraw/zinc/33/64/86/526336486.db2.gz CZWDFDJSMOPHOI-UHFFFAOYSA-N 1 2 372.428 3.090 50 30 FGEALO N#CCc1ccc(OC[C@H](O)C[NH+](Cc2ccco2)Cc2ccco2)cc1 ZINC000025228719 526486521 /nfs/dbraw/zinc/48/65/21/526486521.db2.gz CQAIEJSZJQFMPD-GOSISDBHSA-N 1 2 366.417 3.381 50 30 FGEALO N#Cc1ccc(CO[NH+]=C(N)c2ccc(OCc3cccnc3)cc2)cc1 ZINC000060197220 526629124 /nfs/dbraw/zinc/62/91/24/526629124.db2.gz DRWHWIBLKUOAJY-UHFFFAOYSA-N 1 2 358.401 3.369 50 30 FGEALO N#Cc1ccccc1C(=O)N1CCC[C@H](c2[nH+]ccn2Cc2cccnc2)C1 ZINC000091635800 526735563 /nfs/dbraw/zinc/73/55/63/526735563.db2.gz OMSOLSLZXPNYEQ-IBGZPJMESA-N 1 2 371.444 3.218 50 30 FGEALO N#Cc1ccccc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cccnc2)C1 ZINC000091635802 526735782 /nfs/dbraw/zinc/73/57/82/526735782.db2.gz OMSOLSLZXPNYEQ-LJQANCHMSA-N 1 2 371.444 3.218 50 30 FGEALO Cc1nn(Cc2ccccc2)c2c1[C@@H](c1[nH]cc[nH+]1)C1=C(CCCC1=O)O2 ZINC000018196531 220227539 /nfs/dbraw/zinc/22/75/39/220227539.db2.gz CCNAPFYXWUUFOA-LJQANCHMSA-N 1 2 360.417 3.494 50 30 FGEALO Cc1nnc([C@H]2Cc3ccccc3C[N@@H+]2CCOc2cccc(C#N)c2)o1 ZINC000058428073 221119084 /nfs/dbraw/zinc/11/90/84/221119084.db2.gz FIOWYIPVLPGVKT-HXUWFJFHSA-N 1 2 360.417 3.428 50 30 FGEALO Cc1nnc([C@H]2Cc3ccccc3C[N@H+]2CCOc2cccc(C#N)c2)o1 ZINC000058428073 221119086 /nfs/dbraw/zinc/11/90/86/221119086.db2.gz FIOWYIPVLPGVKT-HXUWFJFHSA-N 1 2 360.417 3.428 50 30 FGEALO C[C@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000057024444 136128125 /nfs/dbraw/zinc/12/81/25/136128125.db2.gz TVLAAAIOTOSNCT-MRXNPFEDSA-N 1 2 374.916 3.193 50 30 FGEALO N#CC1(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)CCCC1 ZINC000006788096 263347038 /nfs/dbraw/zinc/34/70/38/263347038.db2.gz AHXDAVDQZDEHQF-HNNXBMFYSA-N 1 2 354.479 3.386 50 30 FGEALO N#CC1(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)CCCC1 ZINC000006788096 263347040 /nfs/dbraw/zinc/34/70/40/263347040.db2.gz AHXDAVDQZDEHQF-HNNXBMFYSA-N 1 2 354.479 3.386 50 30 FGEALO CCOc1cccc(/C=N/c2sc3c(c2C(=O)OC)CC[N@@H+](C)C3)c1O ZINC000001816262 493799155 /nfs/dbraw/zinc/79/91/55/493799155.db2.gz SKLUYDQOAVLSOK-KEBDBYFISA-N 1 2 374.462 3.378 50 30 FGEALO CCOc1cccc(/C=N/c2sc3c(c2C(=O)OC)CC[N@H+](C)C3)c1O ZINC000001816262 493799159 /nfs/dbraw/zinc/79/91/59/493799159.db2.gz SKLUYDQOAVLSOK-KEBDBYFISA-N 1 2 374.462 3.378 50 30 FGEALO Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004810746 493893435 /nfs/dbraw/zinc/89/34/35/493893435.db2.gz XFCYEPXGPWWFQD-UHFFFAOYSA-N 1 2 356.769 3.176 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1 ZINC000030976605 493915511 /nfs/dbraw/zinc/91/55/11/493915511.db2.gz SQDVIZMIVDIRHR-UHFFFAOYSA-N 1 2 371.387 3.118 50 30 FGEALO N#Cc1ccc(OCc2cccc(-c3[nH]n4cnc5nncc-5c4[nH+]3)c2)cc1 ZINC000006413954 493963385 /nfs/dbraw/zinc/96/33/85/493963385.db2.gz PPDLGWKRXNDSAZ-UHFFFAOYSA-N 1 2 367.372 3.118 50 30 FGEALO N#Cc1cccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c1 ZINC000007927236 494053103 /nfs/dbraw/zinc/05/31/03/494053103.db2.gz HYVZRNVUMRWPDM-QGZVFWFLSA-N 1 2 355.463 3.239 50 30 FGEALO N#Cc1cccc(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)c1 ZINC000007927236 494053107 /nfs/dbraw/zinc/05/31/07/494053107.db2.gz HYVZRNVUMRWPDM-QGZVFWFLSA-N 1 2 355.463 3.239 50 30 FGEALO N#Cc1cccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c1 ZINC000007927235 494053247 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CCOC(=O)[C@H]1CCC[N@H+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)C1 ZINC000033487628 521296809 /nfs/dbraw/zinc/29/68/09/521296809.db2.gz PESPVVDTHYZOHB-SMEDBKPVSA-N 1 2 370.493 3.142 50 30 FGEALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)C1 ZINC000033487628 521296818 /nfs/dbraw/zinc/29/68/18/521296818.db2.gz PESPVVDTHYZOHB-SMEDBKPVSA-N 1 2 370.493 3.142 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 ZINC000004802557 526809898 /nfs/dbraw/zinc/80/98/98/526809898.db2.gz UDTNHESKKSSUSA-UHFFFAOYSA-N 1 2 354.149 3.379 50 30 FGEALO Cc1ccc2c(C)nc(NC3=[NH+]CN([C@@H]4CCC[C@@H](C)[C@H]4C)CN3)nc2c1 ZINC000016994363 220201098 /nfs/dbraw/zinc/20/10/98/220201098.db2.gz UVJAURJSRPJZJF-SPYBWZPUSA-N 1 2 366.513 3.469 50 30 FGEALO COc1cccc([C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)c2[nH+]ccn2C)c1 ZINC000021901646 220369539 /nfs/dbraw/zinc/36/95/39/220369539.db2.gz SKRFUYOVWJFXRF-GOSISDBHSA-N 1 2 363.377 3.410 50 30 FGEALO Cc1nnc([C@@H]2Cc3ccccc3C[N@@H+]2CCOc2cccc(C#N)c2)o1 ZINC000058428070 221119269 /nfs/dbraw/zinc/11/92/69/221119269.db2.gz FIOWYIPVLPGVKT-FQEVSTJZSA-N 1 2 360.417 3.428 50 30 FGEALO Cc1nnc([C@@H]2Cc3ccccc3C[N@H+]2CCOc2cccc(C#N)c2)o1 ZINC000058428070 221119270 /nfs/dbraw/zinc/11/92/70/221119270.db2.gz FIOWYIPVLPGVKT-FQEVSTJZSA-N 1 2 360.417 3.428 50 30 FGEALO [NH2+]=C(Nc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1cccc(Cl)c1Cl ZINC000086000961 494141092 /nfs/dbraw/zinc/14/10/92/494141092.db2.gz PJFBWSSWCAVCKQ-UHFFFAOYSA-N 1 2 366.130 3.154 50 30 FGEALO COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c1 ZINC000013653789 494292696 /nfs/dbraw/zinc/29/26/96/494292696.db2.gz CZKWVRJXFAIBLF-ZDLGFXPLSA-N 1 2 355.390 3.087 50 30 FGEALO N#Cc1c2c(c3nncn3c1N1CCCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020676541 494479109 /nfs/dbraw/zinc/47/91/09/494479109.db2.gz NIOCCYUAPCTBEX-UHFFFAOYSA-N 1 2 372.476 3.150 50 30 FGEALO N#Cc1c2c(c3nncn3c1N1CCCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000020676541 494479114 /nfs/dbraw/zinc/47/91/14/494479114.db2.gz NIOCCYUAPCTBEX-UHFFFAOYSA-N 1 2 372.476 3.150 50 30 FGEALO N#Cc1ccccc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2ccncc2)C1 ZINC000092028526 494760289 /nfs/dbraw/zinc/76/02/89/494760289.db2.gz TUVOEEHUFWASRB-LJQANCHMSA-N 1 2 371.444 3.218 50 30 FGEALO C#CC[N@@H+](Cc1cnc(S(=O)(=O)CC)n1CCCC)C1CCCCC1 ZINC000020211857 518263579 /nfs/dbraw/zinc/26/35/79/518263579.db2.gz AEVDHKPYRYITIF-UHFFFAOYSA-N 1 2 365.543 3.245 50 30 FGEALO C#CC[N@H+](Cc1cnc(S(=O)(=O)CC)n1CCCC)C1CCCCC1 ZINC000020211857 518263583 /nfs/dbraw/zinc/26/35/83/518263583.db2.gz AEVDHKPYRYITIF-UHFFFAOYSA-N 1 2 365.543 3.245 50 30 FGEALO C(#CC[NH+]1CCOCC1)COCCOC(c1ccccc1)c1ccccc1 ZINC000020028800 518368312 /nfs/dbraw/zinc/36/83/12/518368312.db2.gz PMCOEGABGHFMTE-UHFFFAOYSA-N 1 2 365.473 3.145 50 30 FGEALO N#Cc1cccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3cccnc3)C2)c1 ZINC000091468706 526698310 /nfs/dbraw/zinc/69/83/10/526698310.db2.gz PVWYOESEFQLPQM-FQEVSTJZSA-N 1 2 371.444 3.218 50 30 FGEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000101152723 570816866 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30 FGEALO CC(C)(O)C#Cc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)s1 ZINC000055226469 494316745 /nfs/dbraw/zinc/31/67/45/494316745.db2.gz DVKYOPYLUFQDRJ-UHFFFAOYSA-N 1 2 372.509 3.327 50 30 FGEALO CC(C)(O)C#Cc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)s1 ZINC000055226469 494316747 /nfs/dbraw/zinc/31/67/47/494316747.db2.gz DVKYOPYLUFQDRJ-UHFFFAOYSA-N 1 2 372.509 3.327 50 30 FGEALO C=CCOc1ccccc1C[N@H+]1CCN(Cc2ccc(C)o2)[C@@H](CCO)C1 ZINC000019838423 519069950 /nfs/dbraw/zinc/06/99/50/519069950.db2.gz OUQKUJIJUUKKGR-FQEVSTJZSA-N 1 2 370.493 3.222 50 30 FGEALO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2ccc(C)o2)[C@@H](CCO)C1 ZINC000019838423 519069956 /nfs/dbraw/zinc/06/99/56/519069956.db2.gz OUQKUJIJUUKKGR-FQEVSTJZSA-N 1 2 370.493 3.222 50 30 FGEALO C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004171380 525925685 /nfs/dbraw/zinc/92/56/85/525925685.db2.gz GMKDSDJIPAINCT-SECBINFHSA-N 1 2 354.193 3.019 50 30 FGEALO C=CCNC(=O)CSc1nnc([C@H](CC)[NH+](C)C)n1C1CCCCC1 ZINC000003447932 493846463 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FGEALO Cc1ccc(/C(NC(=S)N(C)C)=[NH+]\Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000011990782 494199047 /nfs/dbraw/zinc/19/90/47/494199047.db2.gz MGUWSFOTTSETHS-UHFFFAOYSA-N 1 2 356.451 3.286 50 30 FGEALO C=CCSc1ccccc1NC(=O)C[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000023700260 494577432 /nfs/dbraw/zinc/57/74/32/494577432.db2.gz CTDKBPRXOXERKK-OAHLLOKOSA-N 1 2 362.495 3.178 50 30 FGEALO C=CCSc1ccccc1NC(=O)C[N@@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000023700260 494577436 /nfs/dbraw/zinc/57/74/36/494577436.db2.gz CTDKBPRXOXERKK-OAHLLOKOSA-N 1 2 362.495 3.178 50 30 FGEALO C[C@H](CNc1oc(-c2cccc3ccccc32)nc1C#N)[NH+]1CCOCC1 ZINC000170623768 495536887 /nfs/dbraw/zinc/53/68/87/495536887.db2.gz AESBZAXYQPMYMX-OAHLLOKOSA-N 1 2 362.433 3.499 50 30 FGEALO C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=[NH2+])c1ccncc1 ZINC000004803737 525924332 /nfs/dbraw/zinc/92/43/32/525924332.db2.gz PIAUFVNCFULYHY-SECBINFHSA-N 1 2 354.193 3.019 50 30 FGEALO COc1c2c(cc3c1[C@@H](CC(=O)/C=C/c1ccco1)[N@H+](C)CC3)OCO2 ZINC000020112854 220312856 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C=CC[N@H+](Cc1ccc(Cl)s1)Cc1cc(=O)n2nc(C)sc2n1 ZINC000043272893 518781154 /nfs/dbraw/zinc/78/11/54/518781154.db2.gz ZNYHKFGCTDWECK-UHFFFAOYSA-N 1 2 366.899 3.363 50 30 FGEALO C=CC[N@@H+](Cc1ccc(Cl)s1)Cc1cc(=O)n2nc(C)sc2n1 ZINC000043272893 518781165 /nfs/dbraw/zinc/78/11/65/518781165.db2.gz ZNYHKFGCTDWECK-UHFFFAOYSA-N 1 2 366.899 3.363 50 30 FGEALO CCC(CC)NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023640977 521479647 /nfs/dbraw/zinc/47/96/47/521479647.db2.gz FVNAOQDVOGPVSC-UHFFFAOYSA-N 1 2 358.408 3.368 50 30 FGEALO Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1O ZINC000001837730 204021462 /nfs/dbraw/zinc/02/14/62/204021462.db2.gz AKFNBSVQAHXSNN-UDWIEESQSA-N 1 2 355.394 3.192 50 30 FGEALO C[C@@H]1C[NH+]=C(N2CCN(c3ccc(C(F)(F)F)c(C#N)c3)CC2)S1 ZINC000095972089 132216586 /nfs/dbraw/zinc/21/65/86/132216586.db2.gz MFGIXJRVCFNYRS-LLVKDONJSA-N 1 2 354.401 3.190 50 30 FGEALO C[C@H](C(=O)Nc1ccccc1C#N)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000057290139 136128459 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/nfs/dbraw/zinc/30/60/44/494306044.db2.gz NATHEPPNOCALAG-UHFFFAOYSA-N 1 2 362.429 3.424 50 30 FGEALO O=C(C[NH+]1CCC2(CC1)OCCO2)Nc1nnc(C2CCCCC2)s1 ZINC000017075299 494408075 /nfs/dbraw/zinc/40/80/75/494408075.db2.gz KLRVUJSBCYYFEB-UHFFFAOYSA-N 1 2 366.487 3.013 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3ccccn3)C2)cc1 ZINC000092078849 494782257 /nfs/dbraw/zinc/78/22/57/494782257.db2.gz SKAKWNMVAVELLI-LJQANCHMSA-N 1 2 371.444 3.218 50 30 FGEALO CN(C)c1ccc(C=[NH+]Nc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000252638756 497313854 /nfs/dbraw/zinc/31/38/54/497313854.db2.gz YFYCIDBYRQDLPP-UHFFFAOYSA-N 1 2 357.421 3.328 50 30 FGEALO CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1[NH+]=CN(C)C ZINC000254739958 497350864 /nfs/dbraw/zinc/35/08/64/497350864.db2.gz FXZOUAVYHKINGZ-UHFFFAOYSA-N 1 2 351.410 3.127 50 30 FGEALO C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(-c2c[nH]c[nH+]2)cc1 ZINC000170597167 206760734 /nfs/dbraw/zinc/76/07/34/206760734.db2.gz JEVSPEIIUKYEQC-LBPRGKRZSA-N 1 2 368.466 3.282 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)NCc3cccc(Cl)c3)CC2)cc1 ZINC000023995235 207858097 /nfs/dbraw/zinc/85/80/97/207858097.db2.gz XBSWEFCVAICFBK-UHFFFAOYSA-N 1 2 368.868 3.239 50 30 FGEALO Cc1ccc([C@@H](C)NC(=O)CO[NH+]=C(N)c2ccc(Cl)cc2)cc1C ZINC000022321374 263386121 /nfs/dbraw/zinc/38/61/21/263386121.db2.gz CPOPGMNSMRAJQF-CQSZACIVSA-N 1 2 359.857 3.471 50 30 FGEALO C[C@@H](c1nc(C2CC2)no1)[NH+]1CCC(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000058191509 493832055 /nfs/dbraw/zinc/83/20/55/493832055.db2.gz KGPNMQCOJRPZCH-ZDUSSCGKSA-N 1 2 365.437 3.230 50 30 FGEALO N#Cc1c(N)nc(-c2ccc[nH]2)cc1-c1ccc(OCCn2cc[nH+]c2)cc1 ZINC000071439830 494092786 /nfs/dbraw/zinc/09/27/86/494092786.db2.gz DMDUCACBHLRXPC-UHFFFAOYSA-N 1 2 370.416 3.473 50 30 FGEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccc(Oc2ccc(C)cc2OC)nc1 ZINC000075136812 494697783 /nfs/dbraw/zinc/69/77/83/494697783.db2.gz NXAJQHWOQYTATE-KRWDZBQOSA-N 1 2 365.433 3.227 50 30 FGEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(Oc2ccc(C)cc2OC)nc1 ZINC000075136812 494697786 /nfs/dbraw/zinc/69/77/86/494697786.db2.gz NXAJQHWOQYTATE-KRWDZBQOSA-N 1 2 365.433 3.227 50 30 FGEALO CC(C)(O)C#Cc1ccc(-c2[nH+]ccn2-c2cccc(-n3cncn3)c2)cc1 ZINC000077297777 494050981 /nfs/dbraw/zinc/05/09/81/494050981.db2.gz LILXWHRWLYUJBD-UHFFFAOYSA-N 1 2 369.428 3.242 50 30 FGEALO N#CCn1c(C[N@@H+]2CCC[C@@H]2c2cccs2)nc2ccccc2c1=O ZINC000053096094 494093095 /nfs/dbraw/zinc/09/30/95/494093095.db2.gz WJUPZNPFOPKYFI-MRXNPFEDSA-N 1 2 350.447 3.319 50 30 FGEALO N#CCn1c(C[N@H+]2CCC[C@@H]2c2cccs2)nc2ccccc2c1=O ZINC000053096094 494093097 /nfs/dbraw/zinc/09/30/97/494093097.db2.gz WJUPZNPFOPKYFI-MRXNPFEDSA-N 1 2 350.447 3.319 50 30 FGEALO CCCC[N@H+](CC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072312088 494150634 /nfs/dbraw/zinc/15/06/34/494150634.db2.gz DBJKFSVMHMOXRU-QGZVFWFLSA-N 1 2 373.440 3.346 50 30 FGEALO CCCC[N@@H+](CC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072312088 494150637 /nfs/dbraw/zinc/15/06/37/494150637.db2.gz DBJKFSVMHMOXRU-QGZVFWFLSA-N 1 2 373.440 3.346 50 30 FGEALO C#CC[N@H+](Cc1ccco1)Cc1c[nH]nc1-c1ccc(OC)cc1OC ZINC000012299840 494220502 /nfs/dbraw/zinc/22/05/02/494220502.db2.gz YPJRDXKVANLBMK-UHFFFAOYSA-N 1 2 351.406 3.322 50 30 FGEALO C#CC[N@@H+](Cc1ccco1)Cc1c[nH]nc1-c1ccc(OC)cc1OC ZINC000012299840 494220507 /nfs/dbraw/zinc/22/05/07/494220507.db2.gz YPJRDXKVANLBMK-UHFFFAOYSA-N 1 2 351.406 3.322 50 30 FGEALO Cc1nn(-c2ccccc2)c(CSc2[nH+]cnc3c2cnn3C)c1C#N ZINC000012992556 494275045 /nfs/dbraw/zinc/27/50/45/494275045.db2.gz WLQINAKWAKGHSK-UHFFFAOYSA-N 1 2 361.434 3.021 50 30 FGEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)c(OC)c1 ZINC000013653683 494292640 /nfs/dbraw/zinc/29/26/40/494292640.db2.gz IAQHXWPWUVWINL-NVMNQCDNSA-N 1 2 355.390 3.087 50 30 FGEALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)COc3ccccc3C#N)n2)C1 ZINC000014141721 494305863 /nfs/dbraw/zinc/30/58/63/494305863.db2.gz SBDIPLROZQXLNB-CQSZACIVSA-N 1 2 370.478 3.264 50 30 FGEALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)COc3ccccc3C#N)n2)C1 ZINC000014141721 494305864 /nfs/dbraw/zinc/30/58/64/494305864.db2.gz SBDIPLROZQXLNB-CQSZACIVSA-N 1 2 370.478 3.264 50 30 FGEALO Cc1nn(Cc2ccccc2)c2c1[C@H](c1[nH]cc[nH+]1)C1=C(CCCC1=O)O2 ZINC000018196529 494428978 /nfs/dbraw/zinc/42/89/78/494428978.db2.gz CCNAPFYXWUUFOA-IBGZPJMESA-N 1 2 360.417 3.494 50 30 FGEALO Cc1cc(C)c(C#N)c(N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)n1 ZINC000024340796 494622181 /nfs/dbraw/zinc/62/21/81/494622181.db2.gz GWZNCUCSSKNSJF-UHFFFAOYSA-N 1 2 350.470 3.119 50 30 FGEALO CCOC(=O)C1CC[NH+](CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)CC1 ZINC000057307766 494710416 /nfs/dbraw/zinc/71/04/16/494710416.db2.gz BXKJSTMNWQPNKU-XSFVSMFZSA-N 1 2 370.493 3.142 50 30 FGEALO CCNC(=O)Nc1ccc2c(c1)C[N@@H+](Cc1ccccc1C#N)CCO2 ZINC000575541360 505979134 /nfs/dbraw/zinc/97/91/34/505979134.db2.gz GGTRVYHCZIJXEI-UHFFFAOYSA-N 1 2 350.422 3.094 50 30 FGEALO CCNC(=O)Nc1ccc2c(c1)C[N@H+](Cc1ccccc1C#N)CCO2 ZINC000575541360 505979138 /nfs/dbraw/zinc/97/91/38/505979138.db2.gz GGTRVYHCZIJXEI-UHFFFAOYSA-N 1 2 350.422 3.094 50 30 FGEALO Cn1cc[nH+]c1[C@@H](NC(=O)N1CCC(C#N)(c2ccccc2)CC1)C1CC1 ZINC000534586317 504183521 /nfs/dbraw/zinc/18/35/21/504183521.db2.gz GMHBIQBZBVYGEA-SFHVURJKSA-N 1 2 363.465 3.138 50 30 FGEALO COc1cc2c(cc1OC)[C@H](C)[N@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000005423445 207099444 /nfs/dbraw/zinc/09/94/44/207099444.db2.gz SMGRHYZXMNYFGJ-AWEZNQCLSA-N 1 2 365.433 3.133 50 30 FGEALO COc1cc2c(cc1OC)[C@H](C)[N@@H+](CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000005423445 207099447 /nfs/dbraw/zinc/09/94/47/207099447.db2.gz SMGRHYZXMNYFGJ-AWEZNQCLSA-N 1 2 365.433 3.133 50 30 FGEALO CCc1ccc2nc(NC3=[NH+]CN(C4CCCCC4)CN3)nc(C)c2c1 ZINC000019320882 207659759 /nfs/dbraw/zinc/65/97/59/207659759.db2.gz SPNCWVHSJOUDPC-UHFFFAOYSA-N 1 2 352.486 3.231 50 30 FGEALO COc1cc(CN2CCc3[nH+]c[nH]c3[C@H]2c2ccc(C#N)cc2)cc(OC)c1 ZINC000072426927 208856102 /nfs/dbraw/zinc/85/61/02/208856102.db2.gz IEGVMVHTXXLIQO-JOCHJYFZSA-N 1 2 374.444 3.446 50 30 FGEALO N#Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1Cl ZINC000057364011 136128879 /nfs/dbraw/zinc/12/88/79/136128879.db2.gz YYKFNYFANMIYSS-UHFFFAOYSA-N 1 2 372.831 3.111 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3ccncc3)C2)cc1 ZINC000095529783 209076859 /nfs/dbraw/zinc/07/68/59/209076859.db2.gz DRTVCPJYZRMSSB-HXUWFJFHSA-N 1 2 371.444 3.218 50 30 FGEALO C=CCOc1ccc(/C=C/C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1OC ZINC000058142380 493827522 /nfs/dbraw/zinc/82/75/22/493827522.db2.gz DCJMGXZUOUNHAU-FNORWQNLSA-N 1 2 367.449 3.403 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccccc1)[N@H+](C)CC3)OCO2 ZINC000020111938 494467485 /nfs/dbraw/zinc/46/74/85/494467485.db2.gz HIHLVYUVBJDFGG-QGZVFWFLSA-N 1 2 351.402 3.035 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#CCOc1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000020111938 494467491 /nfs/dbraw/zinc/46/74/91/494467491.db2.gz HIHLVYUVBJDFGG-QGZVFWFLSA-N 1 2 351.402 3.035 50 30 FGEALO C=CC[NH+](CC=C)Cc1c(C(=O)N2CCCCC2)nc2c(C)cccn12 ZINC000020327319 494471539 /nfs/dbraw/zinc/47/15/39/494471539.db2.gz CFBOHCAAGJNUPJ-UHFFFAOYSA-N 1 2 352.482 3.443 50 30 FGEALO Cc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CC[NH+](C)CC3)C2=O)c1 ZINC000020503483 494474606 /nfs/dbraw/zinc/47/46/06/494474606.db2.gz GTQRITVKASDCSA-MOSHPQCFSA-N 1 2 364.445 3.064 50 30 FGEALO COc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc1OC ZINC000020759856 494480599 /nfs/dbraw/zinc/48/05/99/494480599.db2.gz PROSLZDXBVFUFW-ZDLGFXPLSA-N 1 2 355.390 3.087 50 30 FGEALO Cc1ccc2c(C[NH+]3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)oc2c1 ZINC000022920285 494542139 /nfs/dbraw/zinc/54/21/39/494542139.db2.gz IDIYRJXTCMCSCK-UHFFFAOYSA-N 1 2 373.456 3.291 50 30 biogenic,in-vitro FGEALO N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000023477196 494568464 /nfs/dbraw/zinc/56/84/64/494568464.db2.gz XGXPDNQBBQLWEP-UHFFFAOYSA-N 1 2 374.897 3.029 50 30 FGEALO C[C@@H](c1nc(C(C)(C)C)no1)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023903891 494589916 /nfs/dbraw/zinc/58/99/16/494589916.db2.gz OUXHUHSJTVSJSG-HNNXBMFYSA-N 1 2 353.470 3.118 50 30 FGEALO Cc1cc(N2CCN(c3ncc(C#N)cc3Cl)CC2)nc(C(C)C)[nH+]1 ZINC000608885130 506736503 /nfs/dbraw/zinc/73/65/03/506736503.db2.gz MJANEBYFXUHZNU-UHFFFAOYSA-N 1 2 356.861 3.155 50 30 FGEALO Cc1nc(-c2ccccc2Cl)nc(SCC[NH+]2CCOCC2)c1C#N ZINC000020621676 526605950 /nfs/dbraw/zinc/60/59/50/526605950.db2.gz HFBQPARPDPGGBZ-UHFFFAOYSA-N 1 2 374.897 3.401 50 30 FGEALO C=CCn1c2ccccc2n(C[C@H](O)COc2ccc(Cl)cc2)c1=[NH2+] ZINC000019733307 209610110 /nfs/dbraw/zinc/61/01/10/209610110.db2.gz UIEXGTBWIWQHIP-HNNXBMFYSA-N 1 2 357.841 3.202 50 30 FGEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)Nc1ccccc1C#N ZINC000007784668 207207485 /nfs/dbraw/zinc/20/74/85/207207485.db2.gz VUPDBXKQCAKSOQ-UHFFFAOYSA-N 1 2 373.460 3.431 50 30 FGEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)Nc1ccccc1C#N ZINC000007784668 207207487 /nfs/dbraw/zinc/20/74/87/207207487.db2.gz VUPDBXKQCAKSOQ-UHFFFAOYSA-N 1 2 373.460 3.431 50 30 FGEALO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+]3CCOCC3)CC[C@@H]21 ZINC000020111591 494467472 /nfs/dbraw/zinc/46/74/72/494467472.db2.gz MXGIYHZVIKLRKE-VCOUNFBDSA-N 1 2 355.478 3.420 50 30 FGEALO 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CC(C)c1cc(-c2cccc(OCC[NH+]3CCOCC3)c2)c(C#N)c(N)n1 ZINC000067894642 494685172 /nfs/dbraw/zinc/68/51/72/494685172.db2.gz DXPWWTSBWRXKLJ-UHFFFAOYSA-N 1 2 366.465 3.037 50 30 FGEALO N#Cc1ccc(CSCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000047750142 494770191 /nfs/dbraw/zinc/77/01/91/494770191.db2.gz YRFCXQQJIMVTMS-UHFFFAOYSA-N 1 2 371.531 3.197 50 30 FGEALO N#Cc1cccc(C(=O)N2CC[NH+](CCOc3ccccc3Cl)CC2)c1 ZINC000026081367 494799800 /nfs/dbraw/zinc/79/98/00/494799800.db2.gz AOWGIBVGRYRCSJ-UHFFFAOYSA-N 1 2 369.852 3.048 50 30 FGEALO COc1cc(CNc2[nH+]cccc2OCCCC#N)cc(OC)c1OC ZINC000097094796 495023319 /nfs/dbraw/zinc/02/33/19/495023319.db2.gz KEWBDQQGPCMXAK-UHFFFAOYSA-N 1 2 357.410 3.402 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3ccccc3)C2)cn1 ZINC000082127498 526590960 /nfs/dbraw/zinc/59/09/60/526590960.db2.gz YANLTRDILIPMIK-LJQANCHMSA-N 1 2 371.444 3.218 50 30 FGEALO N#Cc1ccc(CO[NH+]=C(N)c2cccc(OCc3cccnc3)c2)cc1 ZINC000060197491 526629934 /nfs/dbraw/zinc/62/99/34/526629934.db2.gz 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N#Cc1ccsc1NC(=O)C[N@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000058176627 493830514 /nfs/dbraw/zinc/83/05/14/493830514.db2.gz MKNQOYBUSBHUMR-AWEZNQCLSA-N 1 2 361.492 3.301 50 30 FGEALO CC(=O)c1ccc(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)s1 ZINC000029985150 493871353 /nfs/dbraw/zinc/87/13/53/493871353.db2.gz HKDQAHVELXSPJN-UHFFFAOYSA-N 1 2 367.474 3.170 50 30 FGEALO CC(=O)c1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)s1 ZINC000029985150 493871358 /nfs/dbraw/zinc/87/13/58/493871358.db2.gz HKDQAHVELXSPJN-UHFFFAOYSA-N 1 2 367.474 3.170 50 30 FGEALO CCC[N@@H+](Cc1ccc(C#N)cc1)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000054515886 494243347 /nfs/dbraw/zinc/24/33/47/494243347.db2.gz SFFIFTCBBJJYMV-UHFFFAOYSA-N 1 2 368.481 3.228 50 30 FGEALO CCC[N@H+](Cc1ccc(C#N)cc1)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000054515886 494243349 /nfs/dbraw/zinc/24/33/49/494243349.db2.gz SFFIFTCBBJJYMV-UHFFFAOYSA-N 1 2 368.481 3.228 50 30 FGEALO Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C1 ZINC000095511402 494983187 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N#Cc1ccccc1NC(=O)C[N@H+](Cc1cccs1)C[C@H]1CCCO1 ZINC000007927206 494053392 /nfs/dbraw/zinc/05/33/92/494053392.db2.gz NYIJCFWHNKMLHL-MRXNPFEDSA-N 1 2 355.463 3.239 50 30 FGEALO CCN(Cc1ccc(C#N)cc1F)C(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000044573713 570897759 /nfs/dbraw/zinc/89/77/59/570897759.db2.gz AWHVZUFMLKFCMT-UHFFFAOYSA-N 1 2 350.397 3.404 50 30 FGEALO C[N@H+](CC#C[Si](C)(C)C)Cc1ccc2c(c1Br)OCO2 ZINC000196077518 570974822 /nfs/dbraw/zinc/97/48/22/570974822.db2.gz JNMPBVVWGYMXAC-UHFFFAOYSA-N 1 2 354.320 3.490 50 30 FGEALO C[N@@H+](CC#C[Si](C)(C)C)Cc1ccc2c(c1Br)OCO2 ZINC000196077518 570974828 /nfs/dbraw/zinc/97/48/28/570974828.db2.gz JNMPBVVWGYMXAC-UHFFFAOYSA-N 1 2 354.320 3.490 50 30 FGEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000000847093 219329422 /nfs/dbraw/zinc/32/94/22/219329422.db2.gz JJBYJJPSWIXASW-IBGZPJMESA-N 1 2 367.449 3.381 50 30 FGEALO COc1ccc(Cl)cc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023436660 211389584 /nfs/dbraw/zinc/38/95/84/211389584.db2.gz 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518998438 /nfs/dbraw/zinc/99/84/38/518998438.db2.gz CEPFNFOGJOYQPI-FQEVSTJZSA-N 1 2 360.498 3.273 50 30 FGEALO CC[NH+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000103458535 521509032 /nfs/dbraw/zinc/50/90/32/521509032.db2.gz TZIOBCLWJSZNIK-INIZCTEOSA-N 1 2 371.437 3.488 50 30 FGEALO OCC(=NNc1ccccc1)c1cccc(C(CO)=[NH+]Nc2ccccc2)c1 ZINC000245240671 527520514 /nfs/dbraw/zinc/52/05/14/527520514.db2.gz RHNWEHNPPNHOKZ-ZVQFLJIASA-N 1 2 374.444 3.304 50 30 FGEALO NC(=O)[C@H](CS)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000063360945 212031733 /nfs/dbraw/zinc/03/17/33/212031733.db2.gz QQMZZOZYQXTVCD-FQEVSTJZSA-N 1 2 362.498 3.352 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cccc4ncccc43)CC2)cc1 ZINC000014220082 211085474 /nfs/dbraw/zinc/08/54/74/211085474.db2.gz AGLGSYAYAFORFY-UHFFFAOYSA-N 1 2 356.429 3.064 50 30 FGEALO N#Cc1cc(Br)ccc1NCc1ccc[nH+]c1N1CCOCC1 ZINC000095398713 132210743 /nfs/dbraw/zinc/21/07/43/132210743.db2.gz IMLNRZFZCYFODT-UHFFFAOYSA-N 1 2 373.254 3.164 50 30 FGEALO CN(C)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])nc2)cc1Br ZINC000098086322 222228365 /nfs/dbraw/zinc/22/83/65/222228365.db2.gz WINVHHNEUQQKPA-CAOOACKPSA-N 1 2 364.203 3.264 50 30 FGEALO Cc1cc([C@@H]2CCC[N@@H+]2CC(=O)N(CCC#N)c2ccccc2F)on1 ZINC000052009963 493998885 /nfs/dbraw/zinc/99/88/85/493998885.db2.gz UIKLLBFBPVUZBF-KRWDZBQOSA-N 1 2 356.401 3.206 50 30 FGEALO Cc1cc([C@@H]2CCC[N@H+]2CC(=O)N(CCC#N)c2ccccc2F)on1 ZINC000052009963 493998887 /nfs/dbraw/zinc/99/88/87/493998887.db2.gz UIKLLBFBPVUZBF-KRWDZBQOSA-N 1 2 356.401 3.206 50 30 FGEALO CC[N@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(C#N)cc1F ZINC000052824620 494066127 /nfs/dbraw/zinc/06/61/27/494066127.db2.gz QLVKOTRDHJDRIN-UHFFFAOYSA-N 1 2 356.357 3.066 50 30 FGEALO CC[N@@H+](CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(C#N)cc1F ZINC000052824620 494066130 /nfs/dbraw/zinc/06/61/30/494066130.db2.gz QLVKOTRDHJDRIN-UHFFFAOYSA-N 1 2 356.357 3.066 50 30 FGEALO C[N@H+](CC(=O)Nc1ccccc1Br)Cc1ccc(C#N)cc1 ZINC000008938192 494109692 /nfs/dbraw/zinc/10/96/92/494109692.db2.gz XMFGNLNYGQVYPG-UHFFFAOYSA-N 1 2 358.239 3.391 50 30 FGEALO C[N@@H+](CC(=O)Nc1ccccc1Br)Cc1ccc(C#N)cc1 ZINC000008938192 494109697 /nfs/dbraw/zinc/10/96/97/494109697.db2.gz XMFGNLNYGQVYPG-UHFFFAOYSA-N 1 2 358.239 3.391 50 30 FGEALO CC[C@H](CNC(=O)c1cccc(-c2cccc(C#N)c2)c1)[NH+]1CCOCC1 ZINC000426537843 500286452 /nfs/dbraw/zinc/28/64/52/500286452.db2.gz ZLGMYTJDJPMZSE-OAQYLSRUSA-N 1 2 363.461 3.066 50 30 FGEALO COc1cccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c1O ZINC000244873314 525863028 /nfs/dbraw/zinc/86/30/28/525863028.db2.gz WNZKBKQWHZIYEZ-UHFFFAOYSA-N 1 2 359.857 3.206 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(-c2csnn2)cc1 ZINC000004389503 526810804 /nfs/dbraw/zinc/81/08/04/526810804.db2.gz IRZMPFFDEPTRAY-UHFFFAOYSA-N 1 2 358.810 3.336 50 30 FGEALO C=CCO[C@@H](C[NH+]1CCN(C(=O)CC(C)C)CC1)c1cccc(OC)c1 ZINC000034915454 210170983 /nfs/dbraw/zinc/17/09/83/210170983.db2.gz DUOMUZVCURZTSZ-FQEVSTJZSA-N 1 2 360.498 3.129 50 30 FGEALO C=CC[N@H+](CN1C(=O)NC2(CCCCC2)C1=O)[C@H]1CCc2ccccc21 ZINC000032916161 210168069 /nfs/dbraw/zinc/16/80/69/210168069.db2.gz MHKZYAHMFCWKLH-SFHVURJKSA-N 1 2 353.466 3.374 50 30 FGEALO C=CC[N@@H+](CN1C(=O)NC2(CCCCC2)C1=O)[C@H]1CCc2ccccc21 ZINC000032916161 210168071 /nfs/dbraw/zinc/16/80/71/210168071.db2.gz MHKZYAHMFCWKLH-SFHVURJKSA-N 1 2 353.466 3.374 50 30 FGEALO C[C@@H]1C[N@@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H](c2ccccc2)O1 ZINC000070695681 494048087 /nfs/dbraw/zinc/04/80/87/494048087.db2.gz FZSOPFSUVFWKPT-MAODMQOUSA-N 1 2 361.445 3.126 50 30 FGEALO C[C@@H]1C[N@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H](c2ccccc2)O1 ZINC000070695681 494048091 /nfs/dbraw/zinc/04/80/91/494048091.db2.gz FZSOPFSUVFWKPT-MAODMQOUSA-N 1 2 361.445 3.126 50 30 FGEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008231498 494077582 /nfs/dbraw/zinc/07/75/82/494077582.db2.gz OZYUJTXUYLQLJY-OAHLLOKOSA-N 1 2 369.446 3.167 50 30 FGEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008231498 494077585 /nfs/dbraw/zinc/07/75/85/494077585.db2.gz OZYUJTXUYLQLJY-OAHLLOKOSA-N 1 2 369.446 3.167 50 30 FGEALO N#Cc1ccc(CN2CC[NH+](Cc3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000084573102 494083447 /nfs/dbraw/zinc/08/34/47/494083447.db2.gz FOYNURDFZGIEAF-UHFFFAOYSA-N 1 2 357.461 3.062 50 30 FGEALO C[C@@H](NC(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012549673 494240621 /nfs/dbraw/zinc/24/06/21/494240621.db2.gz KOPOQLFHWCUUQL-HZPDHXFCSA-N 1 2 360.417 3.389 50 30 FGEALO C(=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)[nH+]1)c1ccco1 ZINC000013896019 494297680 /nfs/dbraw/zinc/29/76/80/494297680.db2.gz MEHOTBYPNNGRLG-HMMYKYKNSA-N 1 2 354.458 3.496 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3ccccn3)C2)cc1 ZINC000092078851 494781780 /nfs/dbraw/zinc/78/17/80/494781780.db2.gz SKAKWNMVAVELLI-IBGZPJMESA-N 1 2 371.444 3.218 50 30 FGEALO Cc1nsc(N[C@@H](c2ccc(Cl)cc2)[C@H]2C[N@H+](C)CCO2)c1C#N ZINC000329311058 499096094 /nfs/dbraw/zinc/09/60/94/499096094.db2.gz CLZXPVRBORBIDO-CVEARBPZSA-N 1 2 362.886 3.460 50 30 FGEALO Cc1nsc(N[C@@H](c2ccc(Cl)cc2)[C@H]2C[N@@H+](C)CCO2)c1C#N ZINC000329311058 499096098 /nfs/dbraw/zinc/09/60/98/499096098.db2.gz CLZXPVRBORBIDO-CVEARBPZSA-N 1 2 362.886 3.460 50 30 FGEALO C(=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)[nH+]1)c1ccco1 ZINC000244723601 518378998 /nfs/dbraw/zinc/37/89/98/518378998.db2.gz MEHOTBYPNNGRLG-UHFFFAOYSA-N 1 2 354.458 3.496 50 30 FGEALO CCOc1ccc(N(CCC#N)C(=O)C[N@@H+]2CCc3sccc3C2)cc1 ZINC000054670674 521028721 /nfs/dbraw/zinc/02/87/21/521028721.db2.gz NAVXIHLLNSEURS-UHFFFAOYSA-N 1 2 369.490 3.452 50 30 FGEALO CCOc1ccc(N(CCC#N)C(=O)C[N@H+]2CCc3sccc3C2)cc1 ZINC000054670674 521028725 /nfs/dbraw/zinc/02/87/25/521028725.db2.gz NAVXIHLLNSEURS-UHFFFAOYSA-N 1 2 369.490 3.452 50 30 FGEALO COc1ccc(C)cc1CO[NH+]=C(N)c1ccc(N2CCCCC2)nc1 ZINC000060100246 523813931 /nfs/dbraw/zinc/81/39/31/523813931.db2.gz NAFBFFFDCQVXDC-UHFFFAOYSA-N 1 2 354.454 3.226 50 30 FGEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccc2c(c1)OCO2 ZINC000002128736 210226745 /nfs/dbraw/zinc/22/67/45/210226745.db2.gz MQKLZTCFRTVGCC-GRSHGNNSSA-N 1 2 365.385 3.333 50 30 FGEALO C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)C1=O ZINC000000980034 210147664 /nfs/dbraw/zinc/14/76/64/210147664.db2.gz VUTULHRUAZFWEP-GHRIWEEISA-N 1 2 351.431 3.213 50 30 FGEALO C#CCN1C(=O)S/C(=C\c2cccn2-c2ccc([NH+](C)C)cc2)C1=O ZINC000014011397 210144704 /nfs/dbraw/zinc/14/47/04/210144704.db2.gz VUTULHRUAZFWEP-LGMDPLHJSA-N 1 2 351.431 3.213 50 30 FGEALO CSc1ccccc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000023436887 211390405 /nfs/dbraw/zinc/39/04/05/211390405.db2.gz IRHOIHBLYODKOM-UHFFFAOYSA-N 1 2 351.475 3.238 50 30 FGEALO COc1cccc([C@H](Nc2ccc([N+](=O)[O-])cc2C#N)c2[nH+]ccn2C)c1 ZINC000021901648 211330234 /nfs/dbraw/zinc/33/02/34/211330234.db2.gz SKRFUYOVWJFXRF-SFHVURJKSA-N 1 2 363.377 3.410 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc4ncsc4c3)CC2)cc1 ZINC000014240817 211087193 /nfs/dbraw/zinc/08/71/93/211087193.db2.gz GFRJVOAEKUZXFV-UHFFFAOYSA-N 1 2 362.458 3.126 50 30 FGEALO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1 ZINC000014074979 211070179 /nfs/dbraw/zinc/07/01/79/211070179.db2.gz VJDJFURRMKOPKQ-UHFFFAOYSA-N 1 2 368.311 3.200 50 30 FGEALO COc1c2c(cc3c1[C@H](CC(=O)/C=C/c1ccco1)[N@H+](C)CC3)OCO2 ZINC000020112851 220312807 /nfs/dbraw/zinc/31/28/07/220312807.db2.gz MJHXWNKZSIZNGU-JFDDCEBESA-N 1 2 355.390 3.219 50 30 FGEALO COc1c2c(cc3c1[C@H](CC(=O)/C=C/c1ccco1)[N@@H+](C)CC3)OCO2 ZINC000020112851 220312812 /nfs/dbraw/zinc/31/28/12/220312812.db2.gz MJHXWNKZSIZNGU-JFDDCEBESA-N 1 2 355.390 3.219 50 30 FGEALO O=C(c1ccc(C#Cc2ccccc2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000000892447 132373530 /nfs/dbraw/zinc/37/35/30/132373530.db2.gz ADYWJMKZOMPJEZ-UHFFFAOYSA-N 1 2 357.413 3.037 50 30 FGEALO Cc1cc(N)nc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)[nH+]1 ZINC000058378074 493847794 /nfs/dbraw/zinc/84/77/94/493847794.db2.gz VPNRTBALSOBVQN-YBEGLDIGSA-N 1 2 354.479 3.340 50 30 FGEALO COc1cccc(C[N@H+](C)[C@@H](C)C(=O)Nc2ccccc2C#N)c1OC ZINC000007266569 494011970 /nfs/dbraw/zinc/01/19/70/494011970.db2.gz HHIUNIDPTOPCCF-AWEZNQCLSA-N 1 2 353.422 3.034 50 30 FGEALO COc1cccc(C[N@@H+](C)[C@@H](C)C(=O)Nc2ccccc2C#N)c1OC ZINC000007266569 494011975 /nfs/dbraw/zinc/01/19/75/494011975.db2.gz HHIUNIDPTOPCCF-AWEZNQCLSA-N 1 2 353.422 3.034 50 30 FGEALO N#Cc1ccccc1NC(=O)C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000007927205 494053502 /nfs/dbraw/zinc/05/35/02/494053502.db2.gz NYIJCFWHNKMLHL-INIZCTEOSA-N 1 2 355.463 3.239 50 30 FGEALO N#Cc1ccccc1NC(=O)C[N@H+](Cc1cccs1)C[C@@H]1CCCO1 ZINC000007927205 494053503 /nfs/dbraw/zinc/05/35/03/494053503.db2.gz NYIJCFWHNKMLHL-INIZCTEOSA-N 1 2 355.463 3.239 50 30 FGEALO CC(C)OCC(N)=[NH+]OCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000063460405 494056076 /nfs/dbraw/zinc/05/60/76/494056076.db2.gz LOIFAJNKTTYDPI-UHFFFAOYSA-N 1 2 357.410 3.131 50 30 FGEALO C=CC[NH+]1CCN(C(=O)c2c[nH]nc2-c2ccc(OCC)c(Cl)c2)CC1 ZINC000072328727 494152751 /nfs/dbraw/zinc/15/27/51/494152751.db2.gz SWGPCACILBCKSF-UHFFFAOYSA-N 1 2 374.872 3.073 50 30 FGEALO C[C@H](C(=O)Nc1ccc(C#N)cc1)[NH+]1CCC(C(=O)c2ccccc2)CC1 ZINC000010832836 494162436 /nfs/dbraw/zinc/16/24/36/494162436.db2.gz HMUSNWBATUHGAP-MRXNPFEDSA-N 1 2 361.445 3.480 50 30 FGEALO CCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@@H+](C)C2 ZINC000013764505 494295551 /nfs/dbraw/zinc/29/55/51/494295551.db2.gz YQHMCKXTDNRXBJ-UHFFFAOYSA-N 1 2 374.554 3.449 50 30 FGEALO CCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@H+](C)C2 ZINC000013764505 494295558 /nfs/dbraw/zinc/29/55/58/494295558.db2.gz YQHMCKXTDNRXBJ-UHFFFAOYSA-N 1 2 374.554 3.449 50 30 FGEALO CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@@H+](C)C2 ZINC000013763789 494295590 /nfs/dbraw/zinc/29/55/90/494295590.db2.gz JHVTUKGYDKKDFN-UHFFFAOYSA-N 1 2 374.554 3.304 50 30 FGEALO CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)[N@H+](C)C2 ZINC000013763789 494295591 /nfs/dbraw/zinc/29/55/91/494295591.db2.gz JHVTUKGYDKKDFN-UHFFFAOYSA-N 1 2 374.554 3.304 50 30 FGEALO CC(C)(C)c1nc(C#N)c(NC[C@@H](c2ccccc2)[NH+]2CCOCC2)o1 ZINC000027745238 494882807 /nfs/dbraw/zinc/88/28/07/494882807.db2.gz VTUGUNWBKPZQBP-KRWDZBQOSA-N 1 2 354.454 3.329 50 30 FGEALO C=CC[N@@H+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1cccs1 ZINC000008938219 518757156 /nfs/dbraw/zinc/75/71/56/518757156.db2.gz YACPKZIJIXDDQG-UHFFFAOYSA-N 1 2 357.479 3.077 50 30 FGEALO C=CC[N@H+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1cccs1 ZINC000008938219 518757165 /nfs/dbraw/zinc/75/71/65/518757165.db2.gz YACPKZIJIXDDQG-UHFFFAOYSA-N 1 2 357.479 3.077 50 30 FGEALO CCOc1ccc(N(CCC#N)C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036391103 521028905 /nfs/dbraw/zinc/02/89/05/521028905.db2.gz FVRXZMQKNPSVNA-UHFFFAOYSA-N 1 2 363.461 3.390 50 30 FGEALO CCOc1ccc(N(CCC#N)C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036391103 521028914 /nfs/dbraw/zinc/02/89/14/521028914.db2.gz FVRXZMQKNPSVNA-UHFFFAOYSA-N 1 2 363.461 3.390 50 30 FGEALO C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=[NH2+])c1cccnc1 ZINC000004171377 525932600 /nfs/dbraw/zinc/93/26/00/525932600.db2.gz GMKDSDJIPAINCT-VIFPVBQESA-N 1 2 354.193 3.019 50 30 FGEALO Cc1cc(C)n(Cc2cccc(C(N)=[NH+]OCc3cnc(C)s3)c2)n1 ZINC000058419357 493851628 /nfs/dbraw/zinc/85/16/28/493851628.db2.gz ABFDBELXVXMBME-UHFFFAOYSA-N 1 2 355.467 3.150 50 30 FGEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@@H+](CC(N)=O)C(C)C)c1C#N ZINC000082111731 493979256 /nfs/dbraw/zinc/97/92/56/493979256.db2.gz BJTWUDLVFKNRIW-UHFFFAOYSA-N 1 2 371.441 3.452 50 30 FGEALO Cc1c(C)n(Cc2ccco2)c(NC(=O)C[N@H+](CC(N)=O)C(C)C)c1C#N ZINC000082111731 493979258 /nfs/dbraw/zinc/97/92/58/493979258.db2.gz BJTWUDLVFKNRIW-UHFFFAOYSA-N 1 2 371.441 3.452 50 30 FGEALO CC1=C[C@@H](c2ccc(Cl)cc2)N2N=C(NC(=O)c3ccco3)NC2=[NH+]1 ZINC000006782740 493979857 /nfs/dbraw/zinc/97/98/57/493979857.db2.gz HTFNEGVNDJHXQF-ZDUSSCGKSA-N 1 2 355.785 3.429 50 30 FGEALO C[C@@H](NC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012749967 494253873 /nfs/dbraw/zinc/25/38/73/494253873.db2.gz WNJWDHDUMYBDKJ-OAHLLOKOSA-N 1 2 373.416 3.215 50 30 FGEALO O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C[NH2+]C/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000027646818 494878938 /nfs/dbraw/zinc/87/89/38/494878938.db2.gz YUYPWAMLWZVHAE-KAVGSWPWSA-N 1 2 365.345 3.142 50 30 FGEALO Cc1noc([C@H]2CC[N@@H+]([C@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952242 498997103 /nfs/dbraw/zinc/99/71/03/498997103.db2.gz CWFNJECMBYPPNQ-PWSUYJOCSA-N 1 2 357.439 3.454 50 30 FGEALO Cc1noc([C@H]2CC[N@H+]([C@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952242 498997109 /nfs/dbraw/zinc/99/71/09/498997109.db2.gz CWFNJECMBYPPNQ-PWSUYJOCSA-N 1 2 357.439 3.454 50 30 FGEALO C=CCO[C@H](C[NH+]1CCN(C(=O)CCCC)CC1)c1cccc(OC)c1 ZINC000034915457 518999846 /nfs/dbraw/zinc/99/98/46/518999846.db2.gz CEPFNFOGJOYQPI-HXUWFJFHSA-N 1 2 360.498 3.273 50 30 FGEALO N/C(=[NH+]\O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000098071658 526805980 /nfs/dbraw/zinc/80/59/80/526805980.db2.gz ROHLBMBCFADFMX-UHFFFAOYSA-N 1 2 365.433 3.394 50 30 FGEALO N#Cc1nc(COc2ccccc2Cl)oc1NCCCn1cc[nH+]c1 ZINC000002204568 210382811 /nfs/dbraw/zinc/38/28/11/210382811.db2.gz VQQJUKHPMGBOBU-UHFFFAOYSA-N 1 2 357.801 3.477 50 30 FGEALO CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[NH+]3CCOCC3)CC[C@H]21 ZINC000020111587 220312777 /nfs/dbraw/zinc/31/27/77/220312777.db2.gz MXGIYHZVIKLRKE-CBQOVEMMSA-N 1 2 355.478 3.420 50 30 FGEALO N#Cc1ccc(NC(=O)C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)cc1 ZINC000007927290 494053204 /nfs/dbraw/zinc/05/32/04/494053204.db2.gz XZRKASIIVWAJCV-QGZVFWFLSA-N 1 2 355.463 3.239 50 30 FGEALO N#Cc1ccc(NC(=O)C[N@H+](Cc2cccs2)C[C@H]2CCCO2)cc1 ZINC000007927290 494053207 /nfs/dbraw/zinc/05/32/07/494053207.db2.gz XZRKASIIVWAJCV-QGZVFWFLSA-N 1 2 355.463 3.239 50 30 FGEALO C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)C1CC1 ZINC000036390251 494091372 /nfs/dbraw/zinc/09/13/72/494091372.db2.gz FBFGSQSFTYXCBD-KXBFYZLASA-N 1 2 354.479 3.242 50 30 FGEALO C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)C1CC1 ZINC000036390251 494091376 /nfs/dbraw/zinc/09/13/76/494091376.db2.gz FBFGSQSFTYXCBD-KXBFYZLASA-N 1 2 354.479 3.242 50 30 FGEALO COc1ccc(C)cc1CO[NH+]=C(N)c1ccc(-n2nc(C)cc2C)nc1 ZINC000063864132 494095263 /nfs/dbraw/zinc/09/52/63/494095263.db2.gz ALLPTXWOBKKTRO-UHFFFAOYSA-N 1 2 365.437 3.038 50 30 FGEALO CC1CC[NH+](Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)CC1 ZINC000009498075 494125974 /nfs/dbraw/zinc/12/59/74/494125974.db2.gz BSTRUXBBVLYNMV-UHFFFAOYSA-N 1 2 356.495 3.092 50 30 FGEALO C=CCn1cc(CN2CCc3[nH+]c[nH]c3[C@H]2c2ccnc3ccccc32)cn1 ZINC000067447091 494543436 /nfs/dbraw/zinc/54/34/36/494543436.db2.gz INFSVDXWACSFTJ-JOCHJYFZSA-N 1 2 370.460 3.488 50 30 FGEALO COCC[N@H+](Cc1nnc(-c2cccs2)o1)Cc1ccc(C#N)cc1 ZINC000026873319 494843364 /nfs/dbraw/zinc/84/33/64/494843364.db2.gz NYTBNCNDFVYJPV-UHFFFAOYSA-N 1 2 354.435 3.318 50 30 FGEALO COCC[N@@H+](Cc1nnc(-c2cccs2)o1)Cc1ccc(C#N)cc1 ZINC000026873319 494843371 /nfs/dbraw/zinc/84/33/71/494843371.db2.gz NYTBNCNDFVYJPV-UHFFFAOYSA-N 1 2 354.435 3.318 50 30 FGEALO O=[N+]([O-])c1cccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000245231263 527385177 /nfs/dbraw/zinc/38/51/77/527385177.db2.gz AFDSHHOLWQSBQT-UHFFFAOYSA-N 1 2 358.829 3.400 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CCC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000020112342 220312530 /nfs/dbraw/zinc/31/25/30/220312530.db2.gz PUGTZMPAXSKRFM-VGSWGCGISA-N 1 2 371.477 3.454 50 30 FGEALO COc1c2c(cc3c1[C@@H](C#C[C@@](C)(O)CCC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000020112342 220312535 /nfs/dbraw/zinc/31/25/35/220312535.db2.gz PUGTZMPAXSKRFM-VGSWGCGISA-N 1 2 371.477 3.454 50 30 FGEALO Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)Nc2cccc(C#N)c2)CC1 ZINC000058160570 136130537 /nfs/dbraw/zinc/13/05/37/136130537.db2.gz QPKUKAAKLJJEER-UHFFFAOYSA-N 1 2 368.868 3.281 50 30 FGEALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)Nc2ccc(C#N)cc2)c(OC)c1 ZINC000007719655 494038239 /nfs/dbraw/zinc/03/82/39/494038239.db2.gz LSCQLUIWSATKPI-IBGZPJMESA-N 1 2 365.433 3.351 50 30 FGEALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)Nc2ccc(C#N)cc2)c(OC)c1 ZINC000007719655 494038240 /nfs/dbraw/zinc/03/82/40/494038240.db2.gz LSCQLUIWSATKPI-IBGZPJMESA-N 1 2 365.433 3.351 50 30 FGEALO COc1c2c(cc3c1[C@H](C#C[C@](C)(O)CCC=C(C)C)[N@H+](C)CC3)OCO2 ZINC000033349025 494058703 /nfs/dbraw/zinc/05/87/03/494058703.db2.gz PUGTZMPAXSKRFM-HTAPYJJXSA-N 1 2 371.477 3.454 50 30 FGEALO COc1c2c(cc3c1[C@H](C#C[C@](C)(O)CCC=C(C)C)[N@@H+](C)CC3)OCO2 ZINC000033349025 494058706 /nfs/dbraw/zinc/05/87/06/494058706.db2.gz PUGTZMPAXSKRFM-HTAPYJJXSA-N 1 2 371.477 3.454 50 30 FGEALO N#Cc1cccc(-c2[nH+]ccn2CC(=O)Nc2ccc(F)c(F)c2F)c1 ZINC000077421880 494080820 /nfs/dbraw/zinc/08/08/20/494080820.db2.gz QYRDGXKPTYZGPJ-UHFFFAOYSA-N 1 2 356.307 3.478 50 30 FGEALO C=CCn1cc([C@H]2c3[nH]c[nH+]c3CCN2Cc2ccc(O)cc2Cl)cn1 ZINC000072426839 494171660 /nfs/dbraw/zinc/17/16/60/494171660.db2.gz QDAGVBAMTWYIHR-IBGZPJMESA-N 1 2 369.856 3.299 50 30 FGEALO N#Cc1ccnc(N2CC[NH+](Cc3ccc(Br)s3)CC2)c1 ZINC000067386767 494529409 /nfs/dbraw/zinc/52/94/09/494529409.db2.gz SVMZCXIFDYBEGX-UHFFFAOYSA-N 1 2 363.284 3.099 50 30 FGEALO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2cccs2)[C@@H](CCO)C1 ZINC000020452576 519070175 /nfs/dbraw/zinc/07/01/75/519070175.db2.gz XSYJURNRLYTCPP-IBGZPJMESA-N 1 2 372.534 3.382 50 30 FGEALO C=CCOc1ccccc1C[N@H+]1CCN(Cc2cccs2)[C@@H](CCO)C1 ZINC000020452576 519070180 /nfs/dbraw/zinc/07/01/80/519070180.db2.gz XSYJURNRLYTCPP-IBGZPJMESA-N 1 2 372.534 3.382 50 30 FGEALO Cc1cc(N)nc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)[nH+]1 ZINC000096124596 525041826 /nfs/dbraw/zinc/04/18/26/525041826.db2.gz VPNRTBALSOBVQN-MHWRWJLKSA-N 1 2 354.479 3.340 50 30 FGEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000014021972 220102654 /nfs/dbraw/zinc/10/26/54/220102654.db2.gz PEKQOUFXOCKZBE-MRXNPFEDSA-N 1 2 359.433 3.203 50 30 FGEALO C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+](C)Cc1cnn(-c2ccccc2)c1 ZINC000014021972 220102658 /nfs/dbraw/zinc/10/26/58/220102658.db2.gz PEKQOUFXOCKZBE-MRXNPFEDSA-N 1 2 359.433 3.203 50 30 FGEALO C=CCn1c2ccccc2n(C[C@@H](O)COc2ccc(Cl)cc2)c1=[NH2+] ZINC000019733305 220292492 /nfs/dbraw/zinc/29/24/92/220292492.db2.gz UIEXGTBWIWQHIP-OAHLLOKOSA-N 1 2 357.841 3.202 50 30 FGEALO C=C(C)COc1c(C[N@@H+]2Cc3ccccc3C[C@H]2C(N)=O)cccc1OC ZINC000055132208 221059685 /nfs/dbraw/zinc/05/96/85/221059685.db2.gz IYLNMSBUDQFBQY-IBGZPJMESA-N 1 2 366.461 3.062 50 30 FGEALO C=C(C)COc1c(C[N@H+]2Cc3ccccc3C[C@H]2C(N)=O)cccc1OC ZINC000055132208 221059687 /nfs/dbraw/zinc/05/96/87/221059687.db2.gz IYLNMSBUDQFBQY-IBGZPJMESA-N 1 2 366.461 3.062 50 30 FGEALO Cc1ccc([C@H](C)NC(=O)CO[NH+]=C(N)c2ccc(Cl)cc2)cc1C ZINC000022321377 263386450 /nfs/dbraw/zinc/38/64/50/263386450.db2.gz CPOPGMNSMRAJQF-AWEZNQCLSA-N 1 2 359.857 3.471 50 30 FGEALO C[C@@](C#N)(NC(=O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)C1CC1 ZINC000007017590 493994012 /nfs/dbraw/zinc/99/40/12/493994012.db2.gz FBFGSQSFTYXCBD-BEFAXECRSA-N 1 2 354.479 3.242 50 30 FGEALO C[C@@](C#N)(NC(=O)C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)C1CC1 ZINC000007017590 493994013 /nfs/dbraw/zinc/99/40/13/493994013.db2.gz FBFGSQSFTYXCBD-BEFAXECRSA-N 1 2 354.479 3.242 50 30 FGEALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)Nc2sccc2C#N)c(OC)c1 ZINC000007739948 494039417 /nfs/dbraw/zinc/03/94/17/494039417.db2.gz ZSDITNVYNNFFNM-MRXNPFEDSA-N 1 2 371.462 3.413 50 30 FGEALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)Nc2sccc2C#N)c(OC)c1 ZINC000007739948 494039420 /nfs/dbraw/zinc/03/94/20/494039420.db2.gz ZSDITNVYNNFFNM-MRXNPFEDSA-N 1 2 371.462 3.413 50 30 FGEALO CC1(C)CCC[C@@](C)(C#CC[NH+]2CCN(C(=O)c3ccccc3)CC2)O1 ZINC000019933767 494464382 /nfs/dbraw/zinc/46/43/82/494464382.db2.gz HOOAGDNYLVYJDB-QFIPXVFZSA-N 1 2 354.494 3.186 50 30 FGEALO C#CC[N@@H+](CC(=O)Nc1cc(OC)ccc1OC)[C@@H]1CCc2ccccc21 ZINC000047406052 494698999 /nfs/dbraw/zinc/69/89/99/494698999.db2.gz ZSGVGXCMHSPBBX-HXUWFJFHSA-N 1 2 364.445 3.265 50 30 FGEALO C#CC[N@H+](CC(=O)Nc1cc(OC)ccc1OC)[C@@H]1CCc2ccccc21 ZINC000047406052 494699009 /nfs/dbraw/zinc/69/90/09/494699009.db2.gz ZSGVGXCMHSPBBX-HXUWFJFHSA-N 1 2 364.445 3.265 50 30 FGEALO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(C(=O)c2ccc(F)c(F)c2)CC1 ZINC000170594720 495530887 /nfs/dbraw/zinc/53/08/87/495530887.db2.gz IEKBOLPFKRBKGK-AWEZNQCLSA-N 1 2 355.388 3.355 50 30 FGEALO CC[NH+](CC)c1ccc(NN=C(C(C)=O)C(=O)NCc2ccccc2)cc1 ZINC000100190011 520913423 /nfs/dbraw/zinc/91/34/23/520913423.db2.gz NTSBYYAPNXYHAW-HIXSDJFHSA-N 1 2 366.465 3.206 50 30 FGEALO CC1(C)CCC[C@](C)(C#CC[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)O1 ZINC000019933928 535309529 /nfs/dbraw/zinc/30/95/29/535309529.db2.gz MSFIGTAAZXPDHC-OAQYLSRUSA-N 1 2 371.481 3.458 50 30 FGEALO Cc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CC[NH+](C)CC2)C1=O ZINC000020533437 220331159 /nfs/dbraw/zinc/33/11/59/220331159.db2.gz CDWYPZLXWRDJDS-MOSHPQCFSA-N 1 2 364.445 3.064 50 30 FGEALO C[N@@H+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 ZINC000068251434 221314051 /nfs/dbraw/zinc/31/40/51/221314051.db2.gz SFNSLLSYNZWZQG-VQIMIIECSA-N 1 2 374.448 3.392 50 30 investigational FGEALO C[N@H+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1 ZINC000068251434 221314053 /nfs/dbraw/zinc/31/40/53/221314053.db2.gz SFNSLLSYNZWZQG-VQIMIIECSA-N 1 2 374.448 3.392 50 30 investigational FGEALO C[C@H]1CN(c2ccc(C#N)cc2)C(=O)C[N@@H+]1Cc1ccc2ncccc2c1 ZINC000082170821 132198071 /nfs/dbraw/zinc/19/80/71/132198071.db2.gz KLVVBGGBKSGIQL-INIZCTEOSA-N 1 2 356.429 3.344 50 30 FGEALO C[C@H]1CN(c2ccc(C#N)cc2)C(=O)C[N@H+]1Cc1ccc2ncccc2c1 ZINC000082170821 132198073 /nfs/dbraw/zinc/19/80/73/132198073.db2.gz KLVVBGGBKSGIQL-INIZCTEOSA-N 1 2 356.429 3.344 50 30 FGEALO Cc1ccc(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)[nH+]3)C2)n1 ZINC000072406757 136145143 /nfs/dbraw/zinc/14/51/43/136145143.db2.gz NIRMIAUJMQHYFQ-SFHVURJKSA-N 1 2 362.481 3.344 50 30 FGEALO CC[N@H+](CC(=O)Nc1ccc(OC)cc1)Cc1cn2ccccc2c1C#N ZINC000032871591 494023324 /nfs/dbraw/zinc/02/33/24/494023324.db2.gz CUFHGLLBEGLADW-UHFFFAOYSA-N 1 2 362.433 3.280 50 30 FGEALO CC[N@@H+](CC(=O)Nc1ccc(OC)cc1)Cc1cn2ccccc2c1C#N ZINC000032871591 494023328 /nfs/dbraw/zinc/02/33/28/494023328.db2.gz CUFHGLLBEGLADW-UHFFFAOYSA-N 1 2 362.433 3.280 50 30 FGEALO C=CCc1cc(-c2[nH+]ccn2-c2cccc(N3C(=O)CNC3=O)c2)ccc1O ZINC000077534936 494106689 /nfs/dbraw/zinc/10/66/89/494106689.db2.gz RIYSDNSTYCELID-UHFFFAOYSA-N 1 2 374.400 3.030 50 30 FGEALO N#Cc1c(=O)[nH]c(N2CC[NH+](Cc3ccccc3)CC2)nc1-c1ccccc1 ZINC000009042934 494113146 /nfs/dbraw/zinc/11/31/46/494113146.db2.gz PYDYJKXNJBHFEE-UHFFFAOYSA-N 1 2 371.444 3.043 50 30 FGEALO C[C@@H](NC(=O)Nc1ccc(C#N)cc1)[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000040067647 494129054 /nfs/dbraw/zinc/12/90/54/494129054.db2.gz NRRZKJSQDNKPTL-OXQOHEQNSA-N 1 2 364.449 3.142 50 30 FGEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)cc1 ZINC000023796944 494585344 /nfs/dbraw/zinc/58/53/44/494585344.db2.gz DHQIGSLJKXYJEW-UHFFFAOYSA-N 1 2 365.502 3.457 50 30 FGEALO O=C(C[NH+]1CCC(O)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000027536795 494872507 /nfs/dbraw/zinc/87/25/07/494872507.db2.gz DPCXFLQHCQFOKD-UHFFFAOYSA-N 1 2 353.394 3.133 50 30 FGEALO N#Cc1cccc(C(=O)N2CCC(c3[nH+]ccn3Cc3ccncc3)CC2)c1 ZINC000095518413 494985414 /nfs/dbraw/zinc/98/54/14/494985414.db2.gz NTUUVSVXEQEBGM-UHFFFAOYSA-N 1 2 371.444 3.218 50 30 FGEALO CC(=O)Nc1ccc(/C=N/CC/[NH+]=C/c2ccc(NC(C)=O)cc2)cc1 ZINC000104180311 519709074 /nfs/dbraw/zinc/70/90/74/519709074.db2.gz WXSYKXUJWRCMHQ-JFMUQQRKSA-N 1 2 350.422 3.141 50 30 FGEALO CCc1nnc(NC(=O)C[N@H+](C)CCOc2ccc(Cl)cc2)s1 ZINC000024529328 522722174 /nfs/dbraw/zinc/72/21/74/522722174.db2.gz OGJKWARMJKRJBC-UHFFFAOYSA-N 1 2 354.863 3.353 50 30 FGEALO CCc1nnc(NC(=O)C[N@@H+](C)CCOc2ccc(Cl)cc2)s1 ZINC000024529328 522722179 /nfs/dbraw/zinc/72/21/79/522722179.db2.gz OGJKWARMJKRJBC-UHFFFAOYSA-N 1 2 354.863 3.353 50 30 FGEALO COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)NC2=O)cc1 ZINC000018010391 524017081 /nfs/dbraw/zinc/01/70/81/524017081.db2.gz DXCHRTPJBRKGQE-INIZCTEOSA-N 1 2 369.446 3.461 50 30 FGEALO CN(C)c1ccc(C=[NH+]N2C(=S)N=NC2COc2ccccc2)cc1 ZINC000001299117 219393387 /nfs/dbraw/zinc/39/33/87/219393387.db2.gz YBNHLMOGQQZCNK-XDHOZWIPSA-N 1 2 353.451 3.094 50 30 FGEALO C=CCn1cc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2ccnc3ccccc32)cn1 ZINC000067447090 221254717 /nfs/dbraw/zinc/25/47/17/221254717.db2.gz INFSVDXWACSFTJ-QFIPXVFZSA-N 1 2 370.460 3.488 50 30 FGEALO N#Cc1cc(F)c(NCc2ccc(N3CCC(CO)CC3)[nH+]c2)c(F)c1 ZINC000058222945 136131134 /nfs/dbraw/zinc/13/11/34/136131134.db2.gz JUJQJBSTLKQLBS-UHFFFAOYSA-N 1 2 358.392 3.052 50 30 FGEALO [NH2+]=C(NOC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1 ZINC000005059967 263338736 /nfs/dbraw/zinc/33/87/36/263338736.db2.gz SILRXERXOYEGDE-UHFFFAOYSA-N 1 2 374.611 3.284 50 30 FGEALO Cc1ccc([C@H](CNc2oc(C(C)C)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000027750099 494884034 /nfs/dbraw/zinc/88/40/34/494884034.db2.gz OFIOYEIQUNJXOQ-SFHVURJKSA-N 1 2 354.454 3.464 50 30 FGEALO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)NC[C@H]2CCCC[C@H]2C(F)(F)F)C1 ZINC000329702387 497874498 /nfs/dbraw/zinc/87/44/98/497874498.db2.gz IBUZNXOKQYMMPE-MGPQQGTHSA-N 1 2 358.408 3.492 50 30 FGEALO CC(C)[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1[nH+]ccn1C ZINC000299784264 497922453 /nfs/dbraw/zinc/92/24/53/497922453.db2.gz SXLDRYFQMMHTAX-HXUWFJFHSA-N 1 2 351.450 3.440 50 30 FGEALO Cc1noc([C@@H]2CC[N@@H+]([C@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952252 498997556 /nfs/dbraw/zinc/99/75/56/498997556.db2.gz CWFNJECMBYPPNQ-ZYHUDNBSSA-N 1 2 357.439 3.454 50 30 FGEALO Cc1noc([C@@H]2CC[N@H+]([C@H](C)C(=O)Nc3nc4ccccc4s3)C2)n1 ZINC000328952252 498997563 /nfs/dbraw/zinc/99/75/63/498997563.db2.gz CWFNJECMBYPPNQ-ZYHUDNBSSA-N 1 2 357.439 3.454 50 30 FGEALO COc1ccc(NC(=S)N/[NH+]=C/c2ccc(N(C)CCC#N)cc2)cc1 ZINC000003131674 524663463 /nfs/dbraw/zinc/66/34/63/524663463.db2.gz VUEULRNTDJKNJU-KGENOOAVSA-N 1 2 367.478 3.366 50 30 FGEALO C[C@H](c1nc(C2CC2)no1)[NH+]1CCC(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000058191511 221104523 /nfs/dbraw/zinc/10/45/23/221104523.db2.gz KGPNMQCOJRPZCH-CYBMUJFWSA-N 1 2 365.437 3.230 50 30 FGEALO N#Cc1cccnc1N1CC[NH+](Cc2cc(C3CCCCC3)no2)CC1 ZINC000244852785 132291441 /nfs/dbraw/zinc/29/14/41/132291441.db2.gz UYTSXQRVLVUEEV-UHFFFAOYSA-N 1 2 351.454 3.311 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000004673340 493885580 /nfs/dbraw/zinc/88/55/80/493885580.db2.gz AQZPPTLMBDYBOS-UHFFFAOYSA-N 1 2 354.149 3.379 50 30 FGEALO CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CC[NH+]3CCOCC3)CC[C@H]21 ZINC000033737235 494063283 /nfs/dbraw/zinc/06/32/83/494063283.db2.gz MXGIYHZVIKLRKE-UZKOGDIHSA-N 1 2 355.478 3.420 50 30 FGEALO C=CCOc1ccc(/C=C/C(=O)NCc2cc[nH+]c(N(C)C)c2)cc1OC ZINC000040087651 494129938 /nfs/dbraw/zinc/12/99/38/494129938.db2.gz BQFRKUUXYLTNIV-VQHVLOKHSA-N 1 2 367.449 3.051 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC(c3[nH+]ccn3Cc3ccncc3)CC2)cc1 ZINC000091534996 494612822 /nfs/dbraw/zinc/61/28/22/494612822.db2.gz AMVMBPWWBQKTHO-UHFFFAOYSA-N 1 2 371.444 3.218 50 30 FGEALO Cc1cc(C#N)ccc1C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000127339794 494930670 /nfs/dbraw/zinc/93/06/70/494930670.db2.gz DLBVXBDAQBQNJH-RTBURBONSA-N 1 2 355.388 3.320 50 30 FGEALO Cc1cc(C#N)ccc1C(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000127339794 494930672 /nfs/dbraw/zinc/93/06/72/494930672.db2.gz DLBVXBDAQBQNJH-RTBURBONSA-N 1 2 355.388 3.320 50 30 FGEALO N#Cc1ccccc1C(=O)N1CCC(c2[nH+]ccn2Cc2cccnc2)CC1 ZINC000095517509 494985374 /nfs/dbraw/zinc/98/53/74/494985374.db2.gz VPUZEEDZXPCELV-UHFFFAOYSA-N 1 2 371.444 3.218 50 30 FGEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3Cc3ccncc3)C2)cc1 ZINC000095529782 494988260 /nfs/dbraw/zinc/98/82/60/494988260.db2.gz DRTVCPJYZRMSSB-FQEVSTJZSA-N 1 2 371.444 3.218 50 30 FGEALO C[C@@H]1C[N@@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H](c2ccccc2)O1 ZINC000255011152 497354934 /nfs/dbraw/zinc/35/49/34/497354934.db2.gz FZSOPFSUVFWKPT-TYCQWZJGSA-N 1 2 361.445 3.126 50 30 FGEALO C[C@@H]1C[N@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C[C@H](c2ccccc2)O1 ZINC000255011152 497354937 /nfs/dbraw/zinc/35/49/37/497354937.db2.gz FZSOPFSUVFWKPT-TYCQWZJGSA-N 1 2 361.445 3.126 50 30 FGEALO C=CCn1c(C[N@@H+](C)Cc2ccccc2O)nnc1SC[C@@H]1CCCO1 ZINC000014998455 220140560 /nfs/dbraw/zinc/14/05/60/220140560.db2.gz IJGTVLACDSRKHS-INIZCTEOSA-N 1 2 374.510 3.073 50 30 FGEALO C=CCn1c(C[N@H+](C)Cc2ccccc2O)nnc1SC[C@@H]1CCCO1 ZINC000014998455 220140563 /nfs/dbraw/zinc/14/05/63/220140563.db2.gz IJGTVLACDSRKHS-INIZCTEOSA-N 1 2 374.510 3.073 50 30 FGEALO CC[NH+]1CCN(Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)CC1 ZINC000022575553 220390985 /nfs/dbraw/zinc/39/09/85/220390985.db2.gz UBWFHGRNAGCKKO-ZHZULCJRSA-N 1 2 364.445 3.146 50 30 FGEALO C=CCOc1ccc(/C=C\C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1OC ZINC000096314878 222113043 /nfs/dbraw/zinc/11/30/43/222113043.db2.gz DCJMGXZUOUNHAU-ALCCZGGFSA-N 1 2 367.449 3.403 50 30 FGEALO C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033499228 494060233 /nfs/dbraw/zinc/06/02/33/494060233.db2.gz NLHRBNZDPQJHQH-FUKWUPMWSA-N 1 2 374.488 3.216 50 30 FGEALO CN(C(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1)C1(C#N)CCCCC1 ZINC000057476714 494759874 /nfs/dbraw/zinc/75/98/74/494759874.db2.gz YFTIQCNSJIWYES-UHFFFAOYSA-N 1 2 374.916 3.147 50 30 FGEALO Cc1ccc([C@@H](CNc2oc(C(C)C)nc2C#N)[NH+]2CCOCC2)cc1 ZINC000027750090 494883674 /nfs/dbraw/zinc/88/36/74/494883674.db2.gz OFIOYEIQUNJXOQ-GOSISDBHSA-N 1 2 354.454 3.464 50 30 FGEALO Cc1ccc2c(C)nc(NC3=[NH+]CN([C@@H]4CCC[C@H](C)[C@@H]4C)CN3)nc2c1 ZINC000019327104 220249072 /nfs/dbraw/zinc/24/90/72/220249072.db2.gz UVJAURJSRPJZJF-YZVOILCLSA-N 1 2 366.513 3.469 50 30 FGEALO N#CCn1c(C[N@@H+]2CCC[C@H]2c2cccs2)nc2ccccc2c1=O ZINC000053096096 221042004 /nfs/dbraw/zinc/04/20/04/221042004.db2.gz WJUPZNPFOPKYFI-INIZCTEOSA-N 1 2 350.447 3.319 50 30 FGEALO N#CCn1c(C[N@H+]2CCC[C@H]2c2cccs2)nc2ccccc2c1=O ZINC000053096096 221042005 /nfs/dbraw/zinc/04/20/05/221042005.db2.gz WJUPZNPFOPKYFI-INIZCTEOSA-N 1 2 350.447 3.319 50 30 FGEALO C[NH+]1CCN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC1 ZINC000002436870 493807855 /nfs/dbraw/zinc/80/78/55/493807855.db2.gz YNVMDBSRLPLZOS-UHFFFAOYSA-N 1 2 367.236 3.184 50 30 FGEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1)c1ccc(OCC(F)(F)F)nc1 ZINC000004394701 493876167 /nfs/dbraw/zinc/87/61/67/493876167.db2.gz FHFNHIVNDNIAPE-UHFFFAOYSA-N 1 2 373.718 3.153 50 30 FGEALO C[N@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1ccc2c(c1)OCO2 ZINC000007640831 494032487 /nfs/dbraw/zinc/03/24/87/494032487.db2.gz XEKVCYPIJZAWFM-UHFFFAOYSA-N 1 2 357.797 3.011 50 30 FGEALO C[N@@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1ccc2c(c1)OCO2 ZINC000007640831 494032490 /nfs/dbraw/zinc/03/24/90/494032490.db2.gz XEKVCYPIJZAWFM-UHFFFAOYSA-N 1 2 357.797 3.011 50 30 FGEALO N#Cc1ccccc1C(=O)N1CCC[C@H](c2[nH+]ccn2Cc2ccccn2)C1 ZINC000091736972 494660543 /nfs/dbraw/zinc/66/05/43/494660543.db2.gz WPLRJRQRVQSGQN-SFHVURJKSA-N 1 2 371.444 3.218 50 30 FGEALO C=CCSc1ccc(Br)cc1C(=O)N1CC[NH+](C)CC1 ZINC000025557592 494757305 /nfs/dbraw/zinc/75/73/05/494757305.db2.gz VZSMCGSLJQQPLQ-UHFFFAOYSA-N 1 2 355.301 3.115 50 30 FGEALO COc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(F)c(C#N)c3)CC2)cc1 ZINC000121530651 494793113 /nfs/dbraw/zinc/79/31/13/494793113.db2.gz CSDRKJUXGCYPEH-UHFFFAOYSA-N 1 2 367.424 3.054 50 30 FGEALO COc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(F)c(C#N)c3)CC2)cc1 ZINC000121530651 494793118 /nfs/dbraw/zinc/79/31/18/494793118.db2.gz CSDRKJUXGCYPEH-UHFFFAOYSA-N 1 2 367.424 3.054 50 30 FGEALO C=CCOc1ccccc1C[N@@H+]1CCN(Cc2cccs2)[C@H](CCO)C1 ZINC000020452574 519070672 /nfs/dbraw/zinc/07/06/72/519070672.db2.gz XSYJURNRLYTCPP-LJQANCHMSA-N 1 2 372.534 3.382 50 30 FGEALO C=CCOc1ccccc1C[N@H+]1CCN(Cc2cccs2)[C@H](CCO)C1 ZINC000020452574 519070678 /nfs/dbraw/zinc/07/06/78/519070678.db2.gz XSYJURNRLYTCPP-LJQANCHMSA-N 1 2 372.534 3.382 50 30 FGEALO C=CCN1c2ccccc2[N@H+](CC(=O)c2ccc(OC)c(OC)c2)C1=N ZINC000032600754 519264163 /nfs/dbraw/zinc/26/41/63/519264163.db2.gz LEBMAAUYPKIXSM-UHFFFAOYSA-N 1 2 351.406 3.008 50 30 FGEALO C=CCN1c2ccccc2[N@@H+](CC(=O)c2ccc(OC)c(OC)c2)C1=N ZINC000032600754 519264172 /nfs/dbraw/zinc/26/41/72/519264172.db2.gz LEBMAAUYPKIXSM-UHFFFAOYSA-N 1 2 351.406 3.008 50 30 FGEALO COc1cc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)ccc1O ZINC000245238547 522309992 /nfs/dbraw/zinc/30/99/92/522309992.db2.gz TWOVPXJLYZAGRE-UHFFFAOYSA-N 1 2 359.857 3.206 50 30 FGEALO CCCCc1[nH]cc(-c2cc(-c3sc(N)nc3C)nc(N)c2C#N)[nH+]1 ZINC000071759564 221366559 /nfs/dbraw/zinc/36/65/59/221366559.db2.gz RZSNEEBHQRBSPZ-UHFFFAOYSA-N 1 2 353.455 3.282 50 30 FGEALO CC(=O)C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000004312228 493872590 /nfs/dbraw/zinc/87/25/90/493872590.db2.gz JJBYJJPSWIXASW-LJQANCHMSA-N 1 2 367.449 3.381 50 30 FGEALO N#CC1(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)CCCCCC1 ZINC000032906653 494026456 /nfs/dbraw/zinc/02/64/56/494026456.db2.gz RSQQZJYYAGWKSK-UHFFFAOYSA-N 1 2 374.916 3.195 50 30 FGEALO CC(C)c1ncc(CN2CCc3[nH+]c[nH]c3[C@@H]2c2cccc(C#N)c2)cn1 ZINC000072435051 494174968 /nfs/dbraw/zinc/17/49/68/494174968.db2.gz UABROUWTEPCJPP-FQEVSTJZSA-N 1 2 358.449 3.342 50 30 FGEALO CC[N@@H+](Cc1c(C)ccc(I)c1O)C[C@H](C)C#N ZINC000095464153 494978084 /nfs/dbraw/zinc/97/80/84/494978084.db2.gz AXIKVQRLLBZBLA-SNVBAGLBSA-N 1 2 358.223 3.287 50 30 FGEALO CC[N@H+](Cc1c(C)ccc(I)c1O)C[C@H](C)C#N ZINC000095464153 494978086 /nfs/dbraw/zinc/97/80/86/494978086.db2.gz AXIKVQRLLBZBLA-SNVBAGLBSA-N 1 2 358.223 3.287 50 30 FGEALO Cc1cc(N)nc(SCC(=O)Nc2ccccc2S[C@H](C)CC#N)[nH+]1 ZINC000095953371 494991284 /nfs/dbraw/zinc/99/12/84/494991284.db2.gz CIYYPGCWKNYGAP-GFCCVEGCSA-N 1 2 373.507 3.492 50 30 FGEALO Cc1nsc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2C[N@H+](C)CCO2)c1C#N ZINC000329311062 499096052 /nfs/dbraw/zinc/09/60/52/499096052.db2.gz CLZXPVRBORBIDO-HOTGVXAUSA-N 1 2 362.886 3.460 50 30 FGEALO Cc1nsc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2C[N@@H+](C)CCO2)c1C#N ZINC000329311062 499096053 /nfs/dbraw/zinc/09/60/53/499096053.db2.gz CLZXPVRBORBIDO-HOTGVXAUSA-N 1 2 362.886 3.460 50 30 FGEALO N#Cc1cccc(C(=O)N2CCC[C@@H](c3[nH+]ccn3Cc3cccnc3)C2)c1 ZINC000091468707 526697440 /nfs/dbraw/zinc/69/74/40/526697440.db2.gz PVWYOESEFQLPQM-HXUWFJFHSA-N 1 2 371.444 3.218 50 30 FGEALO