smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)cc1)O2 ZINC000020624352 201369891 /nfs/dbraw/zinc/36/98/91/201369891.db2.gz AKRQFJOAPRSHKS-UNOMPAQXSA-N 1 2 337.419 4.159 50 30 EIEALO C#CC[N@H+](Cc1ccco1)Cc1c[nH]nc1-c1cccc2ccccc21 ZINC000012445476 211385230 /nfs/dbraw/zinc/38/52/30/211385230.db2.gz LEPFUQPQIFTWIN-UHFFFAOYSA-N 1 2 341.414 4.458 50 30 EIEALO C#CC[N@@H+](Cc1ccco1)Cc1c[nH]nc1-c1cccc2ccccc21 ZINC000012445476 211385233 /nfs/dbraw/zinc/38/52/33/211385233.db2.gz LEPFUQPQIFTWIN-UHFFFAOYSA-N 1 2 341.414 4.458 50 30 EIEALO Nc1[nH+]c(-c2cccs2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000000254989 563989557 /nfs/dbraw/zinc/98/95/57/563989557.db2.gz FEYZYUICUKTEHF-CNHKJKLMSA-N 1 2 337.235 4.383 50 30 EIEALO O=C(C[NH+]1CCCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000049611703 564032818 /nfs/dbraw/zinc/03/28/18/564032818.db2.gz OFRYUDPPDRCHBQ-UHFFFAOYSA-N 1 2 337.395 4.162 50 30 EIEALO CCOC(=O)c1c(-c2ccccc2Cl)csc1[NH+]=CN(C)C ZINC000252626263 564123351 /nfs/dbraw/zinc/12/33/51/564123351.db2.gz QZKAZGAUEVIGCC-UHFFFAOYSA-N 1 2 336.844 4.467 50 30 EIEALO N#C[C@@]1(C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)CC12CCCC2 ZINC000333216836 564145989 /nfs/dbraw/zinc/14/59/89/564145989.db2.gz QUCQXGGYCLKTIJ-OAQYLSRUSA-N 1 2 348.450 4.175 50 30 EIEALO ClC(Cl)=CNC(=[NH+]Cc1nc2ccccc2[nH]1)c1ccccc1 ZINC000041097500 564173139 /nfs/dbraw/zinc/17/31/39/564173139.db2.gz CLFAUMZUIMUTHW-UHFFFAOYSA-N 1 2 345.233 4.376 50 30 EIEALO Clc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000020189208 202035090 /nfs/dbraw/zinc/03/50/90/202035090.db2.gz SLOTVJZGPUWLJS-FYJGNVAPSA-N 1 2 348.277 4.145 50 30 EIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1)O2 ZINC000020519156 202048022 /nfs/dbraw/zinc/04/80/22/202048022.db2.gz OFCUJQYSGAHXMF-UYRXBGFRSA-N 1 2 337.419 4.240 50 30 EIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1)O2 ZINC000020519156 202048025 /nfs/dbraw/zinc/04/80/25/202048025.db2.gz OFCUJQYSGAHXMF-UYRXBGFRSA-N 1 2 337.419 4.240 50 30 EIEALO Cc1oc(-c2ccccc2)nc1CO[NH+]=C(N)c1ccc(Cl)cc1 ZINC000025150718 202126990 /nfs/dbraw/zinc/12/69/90/202126990.db2.gz LWUFMRJXISDSIB-UHFFFAOYSA-N 1 2 341.798 4.141 50 30 EIEALO O=C1C=Cc2ccccc2C1=NNc1ccc([NH+]2CCCCC2)cc1 ZINC000013466755 518202373 /nfs/dbraw/zinc/20/23/73/518202373.db2.gz BDIGCKHUHVFUJG-LNVKXUELSA-N 1 2 331.419 4.089 50 30 EIEALO COc1cccc(-c2cc([NH+]=C(NC3CCCCC3)SC)[nH]n2)c1 ZINC000020440265 525699087 /nfs/dbraw/zinc/69/90/87/525699087.db2.gz MEGQDJGPBFYXSN-UHFFFAOYSA-N 1 2 344.484 4.358 50 30 EIEALO c1nnc(SC/C(Nc2ccccc2)=[NH+]/c2ccccc2)s1 ZINC000003408773 526622235 /nfs/dbraw/zinc/62/22/35/526622235.db2.gz NMJVGXIAEYNFJZ-UHFFFAOYSA-N 1 2 326.450 4.473 50 30 EIEALO CC([NH+]=c1cc(C)[nH]c2ccccc21)=C1C(=O)c2ccccc2C1=O ZINC000002543582 563440225 /nfs/dbraw/zinc/44/02/25/563440225.db2.gz NJTFAZMPPDVEDN-UHFFFAOYSA-N 1 2 328.371 4.308 50 30 EIEALO CC(Nc1cc(C)[nH+]c2ccccc12)=C1C(=O)c2ccccc2C1=O ZINC000002543582 563440226 /nfs/dbraw/zinc/44/02/26/563440226.db2.gz NJTFAZMPPDVEDN-UHFFFAOYSA-N 1 2 328.371 4.308 50 30 EIEALO COc1ccc(/C=[NH+]/CCc2ccc(OC)c(OC)c2)cc1Cl ZINC000100293230 563992130 /nfs/dbraw/zinc/99/21/30/563992130.db2.gz QSSJNHWNGJCRAB-UDWIEESQSA-N 1 2 333.815 4.027 50 30 EIEALO C/[NH+]=C(/SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc21 ZINC000109204194 564028702 /nfs/dbraw/zinc/02/87/02/564028702.db2.gz LJLLICZTGQVAMQ-QZQOTICOSA-N 1 2 336.460 4.479 50 30 EIEALO CCc1[nH+]c(SCCCC#N)nc(N)c1-c1ccc(Cl)cc1 ZINC000012563812 564059689 /nfs/dbraw/zinc/05/96/89/564059689.db2.gz XQEGLWBXPOJOCT-UHFFFAOYSA-N 1 2 332.860 4.337 50 30 EIEALO Clc1ccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000238937388 564087979 /nfs/dbraw/zinc/08/79/79/564087979.db2.gz VAEYKRLNDAXEIH-UHFFFAOYSA-N 1 2 348.277 4.145 50 30 EIEALO CN(C)c1[nH+]ccc(N(Cc2ccccc2)Cc2ccccc2)c1C#N ZINC000000210123 564133019 /nfs/dbraw/zinc/13/30/19/564133019.db2.gz FSZZPPMHTJCPBD-UHFFFAOYSA-N 1 2 342.446 4.226 50 30 EIEALO Cc1ccc(NC(=O)N[C@H]2CC[C@H](Nc3cccc[nH+]3)CC2)s1 ZINC000329584864 1027864220 /nfs/dbraw/zinc/86/42/20/1027864220.db2.gz LZQSUTCMEOVHKG-HDJSIYSDSA-N 1 2 330.457 4.201 50 30 EIEALO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@H+](C)Cc1cccs1 ZINC000102240427 1054624660 /nfs/dbraw/zinc/62/46/60/1054624660.db2.gz IXEGNKOGLRXMOB-XDHOZWIPSA-N 1 2 340.492 4.061 50 30 EIEALO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@@H+](C)Cc1cccs1 ZINC000102240427 1054624683 /nfs/dbraw/zinc/62/46/83/1054624683.db2.gz IXEGNKOGLRXMOB-XDHOZWIPSA-N 1 2 340.492 4.061 50 30 EIEALO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])CSc2cccs2)cc1 ZINC000004344884 519023480 /nfs/dbraw/zinc/02/34/80/519023480.db2.gz RWVLQJHPQWGDTC-UHFFFAOYSA-N 1 2 348.493 4.267 50 30 EIEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1C ZINC000013574061 563702594 /nfs/dbraw/zinc/70/25/94/563702594.db2.gz QSKHOCJEPDHSIP-LNVKXUELSA-N 1 2 347.462 4.214 50 30 EIEALO C#CCSc1cccc(C(=O)Nc2cccc(-c3[nH+]ccn3C)c2)c1 ZINC000087143515 564077306 /nfs/dbraw/zinc/07/73/06/564077306.db2.gz GYQFEGVDMNKRGK-UHFFFAOYSA-N 1 2 347.443 4.065 50 30 EIEALO Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)c(C)c1 ZINC000016284693 564081326 /nfs/dbraw/zinc/08/13/26/564081326.db2.gz KGBMTCWYVLHSAL-LNVKXUELSA-N 1 2 347.462 4.214 50 30 EIEALO Cn1cc[nH+]c1-c1cccc(NCc2cccc(OCCCC#N)c2)c1 ZINC000089761495 564113587 /nfs/dbraw/zinc/11/35/87/564113587.db2.gz TZLHPRFSUZOBFE-UHFFFAOYSA-N 1 2 346.434 4.382 50 30 EIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/C=C/c1ccccc1)O2 ZINC000013539726 568415217 /nfs/dbraw/zinc/41/52/17/568415217.db2.gz BFUAMCBINYQIFH-HGZPKWKRSA-N 1 2 349.430 4.406 50 30 EIEALO Cc1ccc(C(=O)c2c([NH+]=CN(C)C)sc3c2CCCC3)cc1 ZINC000254347832 1037576590 /nfs/dbraw/zinc/57/65/90/1037576590.db2.gz ACXRJAZWXQUQKZ-UHFFFAOYSA-N 1 2 326.465 4.388 50 30 EIEALO CN1c2ccccc2C(C)(C)C1=CC=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000012524064 201851180 /nfs/dbraw/zinc/85/11/80/201851180.db2.gz JDXDUQJTANXNCY-KCAJXKFRSA-N 1 2 336.395 4.304 50 30 EIEALO Clc1ccc(C[NH+]2CCN(/N=C/C=C/c3ccccc3)CC2)cc1 ZINC000019773024 202019783 /nfs/dbraw/zinc/01/97/83/202019783.db2.gz QFTORSSAYNMKPR-XJLPLWBLSA-N 1 2 339.870 4.157 50 30 EIEALO N#CCC[C@@H](C#N)C[NH+]1CCC(c2nc3cc(F)ccc3s2)CC1 ZINC000095407049 218343489 /nfs/dbraw/zinc/34/34/89/218343489.db2.gz IMMZDTGOFGBUCW-ZDUSSCGKSA-N 1 2 342.443 4.058 50 30 EIEALO CCc1nc2cc(NC(=O)c3cccc(Cn4cc[nH+]c4)c3)ccc2o1 ZINC000330032137 258002595 /nfs/dbraw/zinc/00/25/95/258002595.db2.gz ITOUBDBSKHOGRM-UHFFFAOYSA-N 1 2 346.390 4.271 50 30 EIEALO C=CCn1cc(C[N@@H+](Cc2ccsc2)Cc2ccco2)c(C)n1 ZINC000055370250 519278848 /nfs/dbraw/zinc/27/88/48/519278848.db2.gz SKCTZEVURUKKEA-UHFFFAOYSA-N 1 2 327.453 4.234 50 30 EIEALO C=CCn1cc(C[N@H+](Cc2ccsc2)Cc2ccco2)c(C)n1 ZINC000055370250 519278860 /nfs/dbraw/zinc/27/88/60/519278860.db2.gz SKCTZEVURUKKEA-UHFFFAOYSA-N 1 2 327.453 4.234 50 30 EIEALO COc1cc(C=NNc2cc[nH+]c3cc(Cl)ccc23)ccc1O ZINC000004982087 563517498 /nfs/dbraw/zinc/51/74/98/563517498.db2.gz DVHZBLUWFREWQV-KEBDBYFISA-N 1 2 327.771 4.048 50 30 EIEALO NC(Cc1ccccc1Cl)=[NH+]OCc1coc(-c2cccs2)n1 ZINC000058406818 563945182 /nfs/dbraw/zinc/94/51/82/563945182.db2.gz OYGDXCDOOPQMBM-UHFFFAOYSA-N 1 2 347.827 4.088 50 30 EIEALO CC(C)(C)c1ccc(C(=O)ONC(=[NH2+])c2ccccc2Cl)cc1 ZINC000005379958 564003156 /nfs/dbraw/zinc/00/31/56/564003156.db2.gz ZZALDIPNKIJBIF-UHFFFAOYSA-N 1 2 330.815 4.115 50 30 EIEALO C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000019799775 202021119 /nfs/dbraw/zinc/02/11/19/202021119.db2.gz RXUJMBIGYUEQJD-PXLXIMEGSA-N 1 2 345.849 4.021 50 30 EIEALO C=C(C)CSc1nc(SC)nc2sc3c(c21)CC[N@H+](C)C3 ZINC000020393302 212124180 /nfs/dbraw/zinc/12/41/80/212124180.db2.gz KSONJDMGIYZRCM-UHFFFAOYSA-N 1 2 337.539 4.069 50 30 EIEALO C=C(C)CSc1nc(SC)nc2sc3c(c21)CC[N@@H+](C)C3 ZINC000020393302 212124182 /nfs/dbraw/zinc/12/41/82/212124182.db2.gz KSONJDMGIYZRCM-UHFFFAOYSA-N 1 2 337.539 4.069 50 30 EIEALO Cc1nnc([C@@H](C)[NH2+][C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 ZINC000328587186 258046547 /nfs/dbraw/zinc/04/65/47/258046547.db2.gz DHSJOVRRJSEKHO-UONOGXRCSA-N 1 2 332.407 4.329 50 30 EIEALO C=CC[N@H+](Cc1ccc(C(F)(F)F)nc1)Cc1ccccc1OC ZINC000055255224 518778358 /nfs/dbraw/zinc/77/83/58/518778358.db2.gz CREULNSBLMLEJH-UHFFFAOYSA-N 1 2 336.357 4.297 50 30 EIEALO C=CC[N@@H+](Cc1ccc(C(F)(F)F)nc1)Cc1ccccc1OC ZINC000055255224 518778363 /nfs/dbraw/zinc/77/83/63/518778363.db2.gz CREULNSBLMLEJH-UHFFFAOYSA-N 1 2 336.357 4.297 50 30 EIEALO Cc1cc(NC(=[NH+]C2CC2)c2ccc(F)cc2)n(-c2ccccc2)n1 ZINC000013026639 563686003 /nfs/dbraw/zinc/68/60/03/563686003.db2.gz QHRHOIKZOUKRBC-UHFFFAOYSA-N 1 2 334.398 4.341 50 30 EIEALO C=CCn1c(C)nn(C[N@H+](CC=C)[C@@H]2CCc3ccccc32)c1=S ZINC000032916162 563813964 /nfs/dbraw/zinc/81/39/64/563813964.db2.gz KODFTLTVDRAOSS-GOSISDBHSA-N 1 2 340.496 4.042 50 30 EIEALO C=CCn1c(C)nn(C[N@@H+](CC=C)[C@@H]2CCc3ccccc32)c1=S ZINC000032916162 563813968 /nfs/dbraw/zinc/81/39/68/563813968.db2.gz KODFTLTVDRAOSS-GOSISDBHSA-N 1 2 340.496 4.042 50 30 EIEALO N#C[C@]1(C(=O)Nc2ccc3c(c2)[nH+]c2n3CCCCC2)CC12CCCC2 ZINC000333216835 564146002 /nfs/dbraw/zinc/14/60/02/564146002.db2.gz QUCQXGGYCLKTIJ-NRFANRHFSA-N 1 2 348.450 4.175 50 30 EIEALO CCc1ccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000020189899 202034867 /nfs/dbraw/zinc/03/48/67/202034867.db2.gz HGLDJSGZLODAKS-PXLXIMEGSA-N 1 2 341.886 4.054 50 30 EIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C\c1ccc(C)cc1)O2 ZINC000036065975 202312562 /nfs/dbraw/zinc/31/25/62/202312562.db2.gz AKRQFJOAPRSHKS-XDHOZWIPSA-N 1 2 337.419 4.159 50 30 EIEALO O=C(NCC/[NH+]=C/c1cccc(Oc2ccccc2)c1)c1ccccc1 ZINC000004680961 527560256 /nfs/dbraw/zinc/56/02/56/527560256.db2.gz XKNJNISVVIVUTL-HAVVHWLPSA-N 1 2 344.414 4.328 50 30 EIEALO N#CC1(NCCCCCC[NH2+]C2(C#N)CCCCC2)CCCCC1 ZINC000095351730 563976687 /nfs/dbraw/zinc/97/66/87/563976687.db2.gz QUSSISKJJOVLJS-UHFFFAOYSA-N 1 2 330.520 4.179 50 30 EIEALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(F)c1 ZINC000082098450 564056273 /nfs/dbraw/zinc/05/62/73/564056273.db2.gz ACYBWLXXOQTKIY-INIZCTEOSA-N 1 2 348.443 4.156 50 30 EIEALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(F)c1 ZINC000082098450 564056274 /nfs/dbraw/zinc/05/62/74/564056274.db2.gz ACYBWLXXOQTKIY-INIZCTEOSA-N 1 2 348.443 4.156 50 30 EIEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1sccc1C ZINC000063872546 564066405 /nfs/dbraw/zinc/06/64/05/564066405.db2.gz AXBCKEJOTFNTBW-UHFFFAOYSA-N 1 2 325.437 4.295 50 30 EIEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1sccc1C ZINC000063872546 564066406 /nfs/dbraw/zinc/06/64/06/564066406.db2.gz AXBCKEJOTFNTBW-UHFFFAOYSA-N 1 2 325.437 4.295 50 30 EIEALO C[C@@H]([NH2+]Cc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1 ZINC000080342430 564139318 /nfs/dbraw/zinc/13/93/18/564139318.db2.gz HIJJYVDVLQFHNJ-GFCCVEGCSA-N 1 2 338.798 4.112 50 30 EIEALO N#Cc1ccc(NCc2ccc(-n3cc[nH+]c3)cc2)c(C(F)(F)F)c1 ZINC000095949748 564142323 /nfs/dbraw/zinc/14/23/23/564142323.db2.gz BEFXPHUMHVSZAM-UHFFFAOYSA-N 1 2 342.324 4.375 50 30 EIEALO Clc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000019771514 202018791 /nfs/dbraw/zinc/01/87/91/202018791.db2.gz ATINJQLEUWXRMA-FYJGNVAPSA-N 1 2 348.277 4.145 50 30 EIEALO Cc1c/c(=[NH+]\c2ccc(Cl)cc2)n2c3ccccc3[nH]c2c1C#N ZINC000102491786 204040066 /nfs/dbraw/zinc/04/00/66/204040066.db2.gz VUONIYZHTKMGMY-RELWKKBWSA-N 1 2 332.794 4.487 50 30 EIEALO CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccco1)O2 ZINC000020533274 521649476 /nfs/dbraw/zinc/64/94/76/521649476.db2.gz JWYLFEDDCCCFLO-PDGQHHTCSA-N 1 2 341.407 4.223 50 30 EIEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@H+](C)Cc1cccs1 ZINC000016586901 522420717 /nfs/dbraw/zinc/42/07/17/522420717.db2.gz IXEGNKOGLRXMOB-UNOMPAQXSA-N 1 2 340.492 4.061 50 30 EIEALO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[N@@H+](C)Cc1cccs1 ZINC000016586901 522420730 /nfs/dbraw/zinc/42/07/30/522420730.db2.gz IXEGNKOGLRXMOB-UNOMPAQXSA-N 1 2 340.492 4.061 50 30 EIEALO Clc1cccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000012561021 563663032 /nfs/dbraw/zinc/66/30/32/563663032.db2.gz JPMDCIVQXOUOON-FYJGNVAPSA-N 1 2 348.277 4.145 50 30 EIEALO N#Cc1c(=O)[nH]cc(C=[NH+]Cc2ccccc2)c1Nc1ccccc1 ZINC000103125426 564021378 /nfs/dbraw/zinc/02/13/78/564021378.db2.gz WRAJMCNTCCXFPL-XKZIYDEJSA-N 1 2 328.375 4.022 50 30 EIEALO C[NH+](C)c1ccc(NC=CC(=O)c2ccc(Br)cc2)cc1 ZINC000044974962 564027892 /nfs/dbraw/zinc/02/78/92/564027892.db2.gz PBXCQOJXSDLPOI-VAWYXSNFSA-N 1 2 345.240 4.324 50 30 EIEALO C[N@@H+]1C=CC=C/C1=C/C1=CC(=C2C(=O)c3ccccc3C2=O)CCC1 ZINC000685944398 564051369 /nfs/dbraw/zinc/05/13/69/564051369.db2.gz HNJTUJFDVXABBF-VKAVYKQESA-N 1 2 329.399 4.372 50 30 EIEALO C[N@H+]1C=CC=C/C1=C/C1=CC(=C2C(=O)c3ccccc3C2=O)CCC1 ZINC000685944398 564051370 /nfs/dbraw/zinc/05/13/70/564051370.db2.gz HNJTUJFDVXABBF-VKAVYKQESA-N 1 2 329.399 4.372 50 30 EIEALO Cc1cccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)c1 ZINC000016348993 564082227 /nfs/dbraw/zinc/08/22/27/564082227.db2.gz PWQGWPLIUWJYLZ-LNVKXUELSA-N 1 2 347.462 4.152 50 30 EIEALO N#Cc1ccccc1-c1c(-c2ccccc2)ncn1CCc1c[nH]c[nH+]1 ZINC000065365955 564134326 /nfs/dbraw/zinc/13/43/26/564134326.db2.gz USVKKDXPAYKIOE-UHFFFAOYSA-N 1 2 339.402 4.055 50 30 EIEALO N#Cc1ccccc1-c1c(-c2ccccc2)ncn1CCc1c[nH+]c[nH]1 ZINC000065365955 564134327 /nfs/dbraw/zinc/13/43/27/564134327.db2.gz USVKKDXPAYKIOE-UHFFFAOYSA-N 1 2 339.402 4.055 50 30 EIEALO Clc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)cc1 ZINC000019833915 202021806 /nfs/dbraw/zinc/02/18/06/202021806.db2.gz RUEXXMNYZXDMRT-FYJGNVAPSA-N 1 2 348.277 4.145 50 30 EIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1sccc1C)O2 ZINC000020518273 202047595 /nfs/dbraw/zinc/04/75/95/202047595.db2.gz ONWSLHNYRNWKRD-YBEGLDIGSA-N 1 2 343.448 4.220 50 30 EIEALO C=CCn1c2ccccc2n(CCOc2ccc(C(C)(C)C)cc2)c1=[NH2+] ZINC000020129776 212104643 /nfs/dbraw/zinc/10/46/43/212104643.db2.gz DGZQKHYMTVLSKW-UHFFFAOYSA-N 1 2 349.478 4.485 50 30 EIEALO Cc1nnc([C@H](C)[NH2+][C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 ZINC000328587184 258046214 /nfs/dbraw/zinc/04/62/14/258046214.db2.gz DHSJOVRRJSEKHO-KBPBESRZSA-N 1 2 332.407 4.329 50 30 EIEALO CC(C)(C)OC(=O)NCCC/[NH+]=C/c1ccc(C(F)(F)F)cc1 ZINC000003078874 518828511 /nfs/dbraw/zinc/82/85/11/518828511.db2.gz CFRJYYZLQHICAE-RGVLZGJSSA-N 1 2 330.350 4.039 50 30 EIEALO Nc1ccccc1C(=[NH+]Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000005338278 563527667 /nfs/dbraw/zinc/52/76/67/563527667.db2.gz DNLDHLCLOIYUGS-ZBJSNUHESA-N 1 2 332.363 4.042 50 30 EIEALO Cc1[nH+]c2cc(N=Cc3cc(Br)ccc3O)ccc2n1C ZINC000252630066 564123520 /nfs/dbraw/zinc/12/35/20/564123520.db2.gz UTUZGWBLZCQJDF-UHFFFAOYSA-N 1 2 344.212 4.100 50 30 EIEALO CC(C)[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1ccccc1C#N ZINC000040473952 564169759 /nfs/dbraw/zinc/16/97/59/564169759.db2.gz WSPZZJTXVAYIBP-UHFFFAOYSA-N 1 2 332.407 4.019 50 30 EIEALO CC(C)[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1ccccc1C#N ZINC000040473952 564169760 /nfs/dbraw/zinc/16/97/60/564169760.db2.gz WSPZZJTXVAYIBP-UHFFFAOYSA-N 1 2 332.407 4.019 50 30 EIEALO C=CCn1c(=S)n(C[NH+]2CCCCCC2)nc1-c1ccccc1 ZINC000020161219 212108404 /nfs/dbraw/zinc/10/84/04/212108404.db2.gz HWQCJEAWFLFNLI-UHFFFAOYSA-N 1 2 328.485 4.101 50 30 EIEALO Clc1ccc(C[NH+]2CCN(/N=C/c3ccccc3Cl)CC2)cc1 ZINC000019879397 212078223 /nfs/dbraw/zinc/07/82/23/212078223.db2.gz RLBNMZRGIPWWGZ-FYJGNVAPSA-N 1 2 348.277 4.145 50 30 EIEALO Cc1cc(/C=[NH+]\CCCO)c(C)n1-c1cc(Cl)ccc1Cl ZINC000012512465 211395566 /nfs/dbraw/zinc/39/55/66/211395566.db2.gz LPSMAXIPLZWUQQ-GRSHGNNSSA-N 1 2 325.239 4.202 50 30 EIEALO COc1ccc(C(=O)/C=C/c2ccc(-n3cc[nH+]c3)c(F)c2)cc1F ZINC000012749176 523538253 /nfs/dbraw/zinc/53/82/53/523538253.db2.gz PLRDTWCDTBVNHI-ZZXKWVIFSA-N 1 2 340.329 4.055 50 30 EIEALO N#Cc1nc(-c2cccc3ccccc32)oc1NCCCn1cc[nH+]c1 ZINC000008642876 564166195 /nfs/dbraw/zinc/16/61/95/564166195.db2.gz CWLLKDPWAYWNOH-UHFFFAOYSA-N 1 2 343.390 4.065 50 30 EIEALO C=CCc1cc(C[N@@H+]2CCCC[C@@H]2c2nc(C)no2)ccc1OCC ZINC000055053863 214268364 /nfs/dbraw/zinc/26/83/64/214268364.db2.gz LWLVSSNIGSPNSG-GOSISDBHSA-N 1 2 341.455 4.232 50 30 EIEALO C=CCc1cc(C[N@H+]2CCCC[C@@H]2c2nc(C)no2)ccc1OCC ZINC000055053863 214268366 /nfs/dbraw/zinc/26/83/66/214268366.db2.gz LWLVSSNIGSPNSG-GOSISDBHSA-N 1 2 341.455 4.232 50 30 EIEALO C=CCOc1ccc(CNc2ccc([NH+]3CCCC3)cc2)cc1OC ZINC000004649737 210237093 /nfs/dbraw/zinc/23/70/93/210237093.db2.gz YQFNXMXSCBVQME-UHFFFAOYSA-N 1 2 338.451 4.472 50 30 EIEALO CCCCCCCn1c2ccccc2n(C[C@H](O)c2ccco2)c1=[NH2+] ZINC000100573087 219101889 /nfs/dbraw/zinc/10/18/89/219101889.db2.gz GANLGRNROBRFHX-SFHVURJKSA-N 1 2 341.455 4.219 50 30 EIEALO C=CC[N@@H+](Cc1cnc(-c2cccc(C)c2)nc1)Cc1ccccn1 ZINC000067846651 215228036 /nfs/dbraw/zinc/22/80/36/215228036.db2.gz SDIJKLRCPKFLET-UHFFFAOYSA-N 1 2 330.435 4.035 50 30 EIEALO C=CC[N@H+](Cc1cnc(-c2cccc(C)c2)nc1)Cc1ccccn1 ZINC000067846651 215228039 /nfs/dbraw/zinc/22/80/39/215228039.db2.gz SDIJKLRCPKFLET-UHFFFAOYSA-N 1 2 330.435 4.035 50 30 EIEALO Cc1cc(C(=O)Nc2ccc(C)[nH+]c2C)c(C)n1-c1ccc(C#N)cc1 ZINC000130803412 223177861 /nfs/dbraw/zinc/17/78/61/223177861.db2.gz SBGQJNAQRJNJEO-UHFFFAOYSA-N 1 2 344.418 4.230 50 30 EIEALO CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)CC1 ZINC000022625709 212313574 /nfs/dbraw/zinc/31/35/74/212313574.db2.gz YEEXJWSIMSUQAA-MOSHPQCFSA-N 1 2 349.430 4.240 50 30 biogenic EIEALO C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)C1 ZINC000022625691 212313309 /nfs/dbraw/zinc/31/33/09/212313309.db2.gz VUSYPEUNWOSRBV-DKNZLLBESA-N 1 2 349.430 4.240 50 30 biogenic EIEALO C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)C1 ZINC000022625691 212313312 /nfs/dbraw/zinc/31/33/12/212313312.db2.gz VUSYPEUNWOSRBV-DKNZLLBESA-N 1 2 349.430 4.240 50 30 biogenic EIEALO [NH2+]=C(NOC(=O)c1cc2c(s1)CCCCC2)c1cccc(Cl)c1 ZINC000014074963 526808659 /nfs/dbraw/zinc/80/86/59/526808659.db2.gz ZLIUWHNSJXRLFA-UHFFFAOYSA-N 1 2 348.855 4.148 50 30 EIEALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(F)c1 ZINC000082098451 564056241 /nfs/dbraw/zinc/05/62/41/564056241.db2.gz ACYBWLXXOQTKIY-MRXNPFEDSA-N 1 2 348.443 4.156 50 30 EIEALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)Nc1cccc(F)c1 ZINC000082098451 564056242 /nfs/dbraw/zinc/05/62/42/564056242.db2.gz ACYBWLXXOQTKIY-MRXNPFEDSA-N 1 2 348.443 4.156 50 30 EIEALO CC[C@@H](c1ccncc1)n1cc[nH+]c1-c1ccc(C#CC(C)(C)O)cc1 ZINC000071388627 564063746 /nfs/dbraw/zinc/06/37/46/564063746.db2.gz SYMJUACITWLFCK-FQEVSTJZSA-N 1 2 345.446 4.067 50 30 EIEALO CCOc1ccc(/[NH+]=c2\cc(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102491821 219206815 /nfs/dbraw/zinc/20/68/15/219206815.db2.gz SFIZZSAADOPSHE-BSYVCWPDSA-N 1 2 342.402 4.232 50 30 EIEALO CC(C)(C)C(C#CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1 ZINC000019706827 212055564 /nfs/dbraw/zinc/05/55/64/212055564.db2.gz RQLVDJHTAMXMBF-UHFFFAOYSA-N 1 2 347.502 4.354 50 30 EIEALO C=CC[NH+](CC=C)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C ZINC000012058666 258018208 /nfs/dbraw/zinc/01/82/08/258018208.db2.gz HGWPKLDVJPMDHN-UHFFFAOYSA-N 1 2 326.440 4.449 50 30 EIEALO Cc1cc(Cl)ccc1NC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000000071858 563215505 /nfs/dbraw/zinc/21/55/05/563215505.db2.gz VKGREVSEBNSSTD-YBFXNURJSA-N 1 2 346.887 4.035 50 30 EIEALO C=CCn1cc(C(=O)Oc2ccc(-c3[nH]cc[nH+]3)cc2)c2ccccc21 ZINC000065537952 564107264 /nfs/dbraw/zinc/10/72/64/564107264.db2.gz WZWLDJKRWZJEJZ-UHFFFAOYSA-N 1 2 343.386 4.437 50 30 EIEALO O=C(/C=C/c1[nH+]ccn1CC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000071793595 564111146 /nfs/dbraw/zinc/11/11/46/564111146.db2.gz DHALQNUCJNWVRO-SNAWJCMRSA-N 1 2 348.246 4.360 50 30 EIEALO CN1c2ccccc2C(C)(C)C1=CC=[NH+]Nc1ccc([N+](=O)[O-])cc1 ZINC000245266199 1031033327 /nfs/dbraw/zinc/03/33/27/1031033327.db2.gz JDXDUQJTANXNCY-IEDONRECSA-N 1 2 336.395 4.304 50 30 EIEALO CCCCCCCn1c2ccccc2n(C[C@@H](O)c2ccco2)c1=[NH2+] ZINC000100573090 219102243 /nfs/dbraw/zinc/10/22/43/219102243.db2.gz GANLGRNROBRFHX-GOSISDBHSA-N 1 2 341.455 4.219 50 30 EIEALO CC[C@](C)(/[NH+]=C/c1ccccc1)c1nnnn1-c1c(C)cccc1C ZINC000101747705 219160923 /nfs/dbraw/zinc/16/09/23/219160923.db2.gz KQLPPPSGJPIUOT-LQOIVRHRSA-N 1 2 333.439 4.023 50 30 EIEALO C=CC[NH+](CC=C)CC(=O)N1c2ccccc2CCc2ccccc21 ZINC000004108440 210122379 /nfs/dbraw/zinc/12/23/79/210122379.db2.gz LCQSOBCCANNUIN-UHFFFAOYSA-N 1 2 332.447 4.124 50 30 EIEALO Cc1noc([C@H]2CCCC[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000216419052 241193121 /nfs/dbraw/zinc/19/31/21/241193121.db2.gz WKNUKMHZBCUGKU-GOSISDBHSA-N 1 2 348.406 4.237 50 30 EIEALO Cc1noc([C@H]2CCCC[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000216419052 241193126 /nfs/dbraw/zinc/19/31/26/241193126.db2.gz WKNUKMHZBCUGKU-GOSISDBHSA-N 1 2 348.406 4.237 50 30 EIEALO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc3c(c2)OCO3)cc1 ZINC000004748948 210269453 /nfs/dbraw/zinc/26/94/53/210269453.db2.gz NIRNYNGGMAYAIT-FYJGNVAPSA-N 1 2 333.391 4.023 50 30 EIEALO O=C(Nc1ccsc1)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCCCC1 ZINC000330031867 258003058 /nfs/dbraw/zinc/00/30/58/258003058.db2.gz FFSRFDXVQFTBQS-OAHLLOKOSA-N 1 2 346.456 4.207 50 30 EIEALO O=C(Nc1ccsc1)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCCCC1 ZINC000330031867 258003059 /nfs/dbraw/zinc/00/30/59/258003059.db2.gz FFSRFDXVQFTBQS-OAHLLOKOSA-N 1 2 346.456 4.207 50 30 EIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cccc(C)c1)O2 ZINC000033542396 563916164 /nfs/dbraw/zinc/91/61/64/563916164.db2.gz LQICTFYVTYLQAR-XDHOZWIPSA-N 1 2 337.419 4.159 50 30 EIEALO N#CCCCOc1ccc[nH+]c1NCc1ccc(Br)cc1 ZINC000097094789 563967404 /nfs/dbraw/zinc/96/74/04/563967404.db2.gz BQEPRPYODYPWTH-UHFFFAOYSA-N 1 2 346.228 4.139 50 30 EIEALO O=C(/C=C\c1[nH+]ccn1CC(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000096297234 564146581 /nfs/dbraw/zinc/14/65/81/564146581.db2.gz FOEBXCNBFODWKT-WAYWQWQTSA-N 1 2 348.246 4.360 50 30 EIEALO Cc1cccc(-n2nnnc2C2(/[NH+]=C/c3ccccc3)CCCCC2)c1 ZINC000004473673 210196740 /nfs/dbraw/zinc/19/67/40/210196740.db2.gz MWGBYSITUNSALU-CJLVFECKSA-N 1 2 345.450 4.249 50 30 EIEALO C=CCn1c(SCc2cn3ccccc3[nH+]2)nnc1-c1ccccc1 ZINC000004249564 210152221 /nfs/dbraw/zinc/15/22/21/210152221.db2.gz DJUJZLFZKNWRDJ-UHFFFAOYSA-N 1 2 347.447 4.071 50 30 EIEALO O=C(C[N@H+]1CCC[C@H](C(F)(F)F)C1)Nc1cccc2ncccc21 ZINC000082098431 564056256 /nfs/dbraw/zinc/05/62/56/564056256.db2.gz DIIMPUBJYLEQIY-LBPRGKRZSA-N 1 2 337.345 4.097 50 30 EIEALO O=C(C[N@@H+]1CCC[C@H](C(F)(F)F)C1)Nc1cccc2ncccc21 ZINC000082098431 564056257 /nfs/dbraw/zinc/05/62/57/564056257.db2.gz DIIMPUBJYLEQIY-LBPRGKRZSA-N 1 2 337.345 4.097 50 30 EIEALO CC[C@](C)(/[NH+]=C\c1ccccc1)c1nnnn1-c1c(C)cccc1C ZINC000013133342 564103666 /nfs/dbraw/zinc/10/36/66/564103666.db2.gz KQLPPPSGJPIUOT-RUAJRXAUSA-N 1 2 333.439 4.023 50 30 EIEALO CCCCCc1[nH+]c2ccccc2n1CC(=O)Nc1cccc(C#N)c1 ZINC000008625492 564166142 /nfs/dbraw/zinc/16/61/42/564166142.db2.gz XSFRCBZGAMZGHS-UHFFFAOYSA-N 1 2 346.434 4.279 50 30 EIEALO O=C(C[NH+]1CCCC1)Nc1ncc(Cc2ccc(Cl)cc2)s1 ZINC000049640500 214023929 /nfs/dbraw/zinc/02/39/29/214023929.db2.gz WNJPUAWKJLRXLJ-UHFFFAOYSA-N 1 2 335.860 4.071 50 30 EIEALO [NH2+]=C(NOC(=O)c1cc(Cl)ccc1Cl)c1ccccc1Cl ZINC000004978611 526809631 /nfs/dbraw/zinc/80/96/31/526809631.db2.gz COCUUWYJERKDDA-UHFFFAOYSA-N 1 2 343.597 4.124 50 30 EIEALO C[NH+](C)c1ccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000000378494 563299412 /nfs/dbraw/zinc/29/94/12/563299412.db2.gz OBUKGMUYFKQTCN-UHFFFAOYSA-N 1 2 342.398 4.006 50 30 EIEALO N#Cc1cccc(CNC(=O)Nc2cccc(Oc3cc[nH+]cc3)c2)c1 ZINC000112211972 564031939 /nfs/dbraw/zinc/03/19/39/564031939.db2.gz DEXQEJUKSNJCNS-UHFFFAOYSA-N 1 2 344.374 4.067 50 30 EIEALO N#Cc1cccc(-c2[nH+]ccn2CCOc2cccc3cccnc32)c1 ZINC000077380477 564134189 /nfs/dbraw/zinc/13/41/89/564134189.db2.gz VRDHQCNQMCNQBX-UHFFFAOYSA-N 1 2 340.386 4.049 50 30 EIEALO C[C@H](NC(=O)N1CCC(c2c[nH+]c[nH]2)CC1)c1cccc2ccccc21 ZINC000328587698 564136544 /nfs/dbraw/zinc/13/65/44/564136544.db2.gz FLCAEJSISQNYSH-HNNXBMFYSA-N 1 2 348.450 4.418 50 30 EIEALO C[C@H](NC(=O)N1CCC(c2c[nH]c[nH+]2)CC1)c1cccc2ccccc21 ZINC000328587698 564136545 /nfs/dbraw/zinc/13/65/45/564136545.db2.gz FLCAEJSISQNYSH-HNNXBMFYSA-N 1 2 348.450 4.418 50 30 EIEALO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@@H+]1CCCc2occc2C1 ZINC000329313810 1022844120 /nfs/dbraw/zinc/84/41/20/1022844120.db2.gz APESZUKVGRCJOQ-LBPRGKRZSA-N 1 2 343.814 4.230 50 30 EIEALO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@H+]1CCCc2occc2C1 ZINC000329313810 1022844122 /nfs/dbraw/zinc/84/41/22/1022844122.db2.gz APESZUKVGRCJOQ-LBPRGKRZSA-N 1 2 343.814 4.230 50 30 EIEALO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cc[nH+]c1 ZINC000004115358 210122953 /nfs/dbraw/zinc/12/29/53/210122953.db2.gz VAVFIVOTUKNZHG-UHFFFAOYSA-N 1 2 329.407 4.196 50 30 EIEALO O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC[C@H]1Cn1cc[nH+]c1 ZINC000000124786 258047201 /nfs/dbraw/zinc/04/72/01/258047201.db2.gz RAVRMCSMBCNRNQ-JEEMYIIMSA-N 1 2 346.818 4.331 50 30 EIEALO Nc1[nH+]c(-c2ccccc2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000000438294 563313213 /nfs/dbraw/zinc/31/32/13/563313213.db2.gz PLIJWHJNULECHN-AWQFTUOYSA-N 1 2 331.206 4.321 50 30 EIEALO CN(C)c1ccc(C=[NH+]OC(=O)Nc2cccc3ccccc32)cc1 ZINC000016671080 563820258 /nfs/dbraw/zinc/82/02/58/563820258.db2.gz KXAVNASIUZFDST-STZFKDTASA-N 1 2 333.391 4.488 50 30 EIEALO CC[C@H](c1ccncc1)n1cc[nH+]c1-c1ccc(C#CC(C)(C)O)cc1 ZINC000071388628 564063779 /nfs/dbraw/zinc/06/37/79/564063779.db2.gz SYMJUACITWLFCK-HXUWFJFHSA-N 1 2 345.446 4.067 50 30 EIEALO Clc1ccccc1C=NN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000243893728 564088546 /nfs/dbraw/zinc/08/85/46/564088546.db2.gz ATINJQLEUWXRMA-UHFFFAOYSA-N 1 2 348.277 4.145 50 30 EIEALO CC(C)n1cc[nH+]c1CNc1cccc(Oc2ccc(C#N)cn2)c1 ZINC000095965297 564142925 /nfs/dbraw/zinc/14/29/25/564142925.db2.gz ABWQWPOXBUZPPB-UHFFFAOYSA-N 1 2 333.395 4.135 50 30 EIEALO NC(Cc1ccccc1Cl)=[NH+]OCc1cc(-c2ccccc2)no1 ZINC000058497733 1037825724 /nfs/dbraw/zinc/82/57/24/1037825724.db2.gz OZGGKFCGEJVLEU-UHFFFAOYSA-N 1 2 341.798 4.027 50 30 EIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1C)O2 ZINC000020503953 212141610 /nfs/dbraw/zinc/14/16/10/212141610.db2.gz IIXIWBWRBCMJQB-UNOMPAQXSA-N 1 2 337.419 4.159 50 30 EIEALO CN(C)c1ccc(C=[NH+]OC(=O)Nc2cccc3ccccc32)cc1 ZINC000252617615 563997983 /nfs/dbraw/zinc/99/79/83/563997983.db2.gz KXAVNASIUZFDST-UHFFFAOYSA-N 1 2 333.391 4.488 50 30 EIEALO COc1ccc(C=Nc2ccc(NC3=[NH+]C[C@@H](C)S3)cc2)cc1 ZINC000000501432 564019050 /nfs/dbraw/zinc/01/90/50/564019050.db2.gz HCMJEMKILGKDQN-KZKLBEMASA-N 1 2 325.437 4.349 50 30 EIEALO O=C(N=NC=C1C=CC(=O)C=C1)C1=CC[N@H+](Cc2ccccc2)C=C1 ZINC000334157226 564062086 /nfs/dbraw/zinc/06/20/86/564062086.db2.gz BVJUTNGYBIYTCH-UHFFFAOYSA-N 1 2 331.375 4.330 50 30 EIEALO O=C(N=NC=C1C=CC(=O)C=C1)C1=CC[N@@H+](Cc2ccccc2)C=C1 ZINC000334157226 564062087 /nfs/dbraw/zinc/06/20/87/564062087.db2.gz BVJUTNGYBIYTCH-UHFFFAOYSA-N 1 2 331.375 4.330 50 30 EIEALO C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc([NH+](C)C)cc1 ZINC000002333912 564132297 /nfs/dbraw/zinc/13/22/97/564132297.db2.gz WXWDUAGRUDSHAX-UHFFFAOYSA-N 1 2 346.430 4.220 50 30 EIEALO O=C(/C=C/c1[nH+]ccn1CC(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000068274315 564167571 /nfs/dbraw/zinc/16/75/71/564167571.db2.gz FOEBXCNBFODWKT-AATRIKPKSA-N 1 2 348.246 4.360 50 30 EIEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(C)c1)O2 ZINC000020533373 212144874 /nfs/dbraw/zinc/14/48/74/212144874.db2.gz LQICTFYVTYLQAR-UNOMPAQXSA-N 1 2 337.419 4.159 50 30 EIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)o1)O2 ZINC000020519092 212142569 /nfs/dbraw/zinc/14/25/69/212142569.db2.gz HHAHMZQUSFDEST-WQRHYEAKSA-N 1 2 341.407 4.142 50 30 EIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C)o1)O2 ZINC000020519092 212142571 /nfs/dbraw/zinc/14/25/71/212142571.db2.gz HHAHMZQUSFDEST-WQRHYEAKSA-N 1 2 341.407 4.142 50 30 EIEALO C[N@H+](Cc1ccccc1Br)Cc1cc(C#N)ccc1F ZINC000011461859 211217585 /nfs/dbraw/zinc/21/75/85/211217585.db2.gz TVMJHUAQIPOWAP-UHFFFAOYSA-N 1 2 333.204 4.092 50 30 EIEALO C[N@@H+](Cc1ccccc1Br)Cc1cc(C#N)ccc1F ZINC000011461859 211217588 /nfs/dbraw/zinc/21/75/88/211217588.db2.gz TVMJHUAQIPOWAP-UHFFFAOYSA-N 1 2 333.204 4.092 50 30 EIEALO Clc1ccc(N=NCc2c3ccccc3[nH+]c3ccccc32)nn1 ZINC000004811926 210282769 /nfs/dbraw/zinc/28/27/69/210282769.db2.gz ZOSSSWONKKZDHL-RGVLZGJSSA-N 1 2 333.782 4.277 50 30 EIEALO C=CCn1cc(C[N@H+](Cc2ccccc2)Cc2ncccc2C)c(C)n1 ZINC000055392811 519279190 /nfs/dbraw/zinc/27/91/90/519279190.db2.gz TUHBDJFWJQIXOD-UHFFFAOYSA-N 1 2 346.478 4.283 50 30 EIEALO C=CCn1cc(C[N@@H+](Cc2ccccc2)Cc2ncccc2C)c(C)n1 ZINC000055392811 519279199 /nfs/dbraw/zinc/27/91/99/519279199.db2.gz TUHBDJFWJQIXOD-UHFFFAOYSA-N 1 2 346.478 4.283 50 30 EIEALO N#CCC[C@@H](C#N)C[NH+]1CCC(c2ccccc2Br)CC1 ZINC000189809861 526463457 /nfs/dbraw/zinc/46/34/57/526463457.db2.gz RKGAGQZDJVBQGD-AWEZNQCLSA-N 1 2 346.272 4.072 50 30 EIEALO C[NH+](C)c1ccc(NC2=C(Br)C(=O)CC(C)(C)C2)cc1 ZINC000005190228 563522399 /nfs/dbraw/zinc/52/23/99/563522399.db2.gz BTFLMJZZVMOYMQ-UHFFFAOYSA-N 1 2 337.261 4.160 50 30 EIEALO COc1ccc(-c2nc(C[NH+]3CCC(C#N)CC3)c(C)o2)c(C)c1C ZINC000071779885 563965791 /nfs/dbraw/zinc/96/57/91/563965791.db2.gz PMQJHIARJQUYGO-UHFFFAOYSA-N 1 2 339.439 4.011 50 30 EIEALO COc1ccc(C=Nc2ccc(NC3=[NH+]C[C@H](C)S3)cc2)cc1 ZINC000000501430 564019041 /nfs/dbraw/zinc/01/90/41/564019041.db2.gz HCMJEMKILGKDQN-HCZVKUGISA-N 1 2 325.437 4.349 50 30 EIEALO C=CC[N@@H+](Cc1cccc(OC)c1)Cc1coc2ccc(C)cc2c1=O ZINC000063844871 564066416 /nfs/dbraw/zinc/06/64/16/564066416.db2.gz FCLVBULNRPNNJT-UHFFFAOYSA-N 1 2 349.430 4.298 50 30 EIEALO C=CC[N@H+](Cc1cccc(OC)c1)Cc1coc2ccc(C)cc2c1=O ZINC000063844871 564066417 /nfs/dbraw/zinc/06/64/17/564066417.db2.gz FCLVBULNRPNNJT-UHFFFAOYSA-N 1 2 349.430 4.298 50 30 EIEALO C=CCc1cc(C[N@@H+]2CCCC[C@H]2c2nc(C)no2)ccc1OCC ZINC000055053866 214267685 /nfs/dbraw/zinc/26/76/85/214267685.db2.gz LWLVSSNIGSPNSG-SFHVURJKSA-N 1 2 341.455 4.232 50 30 EIEALO C=CCc1cc(C[N@H+]2CCCC[C@H]2c2nc(C)no2)ccc1OCC ZINC000055053866 214267689 /nfs/dbraw/zinc/26/76/89/214267689.db2.gz LWLVSSNIGSPNSG-SFHVURJKSA-N 1 2 341.455 4.232 50 30 EIEALO C=CCn1cc(C[N@H+](Cc2ccco2)Cc2cccs2)c(C)n1 ZINC000055342618 214310474 /nfs/dbraw/zinc/31/04/74/214310474.db2.gz VBRZXEGXYMVHEK-UHFFFAOYSA-N 1 2 327.453 4.234 50 30 EIEALO C=CCn1cc(C[N@@H+](Cc2ccco2)Cc2cccs2)c(C)n1 ZINC000055342618 214310477 /nfs/dbraw/zinc/31/04/77/214310477.db2.gz VBRZXEGXYMVHEK-UHFFFAOYSA-N 1 2 327.453 4.234 50 30 EIEALO O=C(/C(=C/c1cccnc1)n1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000004644979 210236554 /nfs/dbraw/zinc/23/65/54/210236554.db2.gz GVTJUSROWZXILI-PXNMLYILSA-N 1 2 344.201 4.466 50 30 EIEALO NC(=[NH+]OCc1ccc(Cl)cc1)c1cc(Cl)c(N)c(Cl)c1 ZINC000004390203 210185835 /nfs/dbraw/zinc/18/58/35/210185835.db2.gz KMVDHFUSEVWIQY-UHFFFAOYSA-N 1 2 344.629 4.066 50 30 EIEALO Cc1cc(/C=[NH+]/CCCO)c(C)n1-c1cc(Cl)ccc1Cl ZINC000101272952 219120640 /nfs/dbraw/zinc/12/06/40/219120640.db2.gz LPSMAXIPLZWUQQ-VXLYETTFSA-N 1 2 325.239 4.202 50 30 EIEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\C=C\c1ccccc1 ZINC000013541663 258001891 /nfs/dbraw/zinc/00/18/91/258001891.db2.gz KSXUFCHOLUMLDG-CRVGVPJFSA-N 1 2 347.414 4.160 50 30 EIEALO Cc1cccn2cc(CSc3nc4ccccc4n3CCC#N)[nH+]c12 ZINC000014095709 563740498 /nfs/dbraw/zinc/74/04/98/563740498.db2.gz SBHJKAYINKPRKT-UHFFFAOYSA-N 1 2 347.447 4.198 50 30 EIEALO O=C(CN1CCS/C1=[NH+]/Cc1ccccc1)c1ccc(Cl)cc1 ZINC000100759736 563995262 /nfs/dbraw/zinc/99/52/62/563995262.db2.gz JMFWYHUSOJHZJI-CZIZESTLSA-N 1 2 344.867 4.128 50 30 EIEALO C[C@H]([NH2+]Cc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1 ZINC000080342428 564139315 /nfs/dbraw/zinc/13/93/15/564139315.db2.gz HIJJYVDVLQFHNJ-LBPRGKRZSA-N 1 2 338.798 4.112 50 30 EIEALO O=C(/C(=C/c1ccncc1)n1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000004730575 210262884 /nfs/dbraw/zinc/26/28/84/210262884.db2.gz GPZVFSLDPWOWKY-SXGWCWSVSA-N 1 2 344.201 4.466 50 30 EIEALO O=C(Nc1ccsc1)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCCCC1 ZINC000330031866 258002916 /nfs/dbraw/zinc/00/29/16/258002916.db2.gz FFSRFDXVQFTBQS-HNNXBMFYSA-N 1 2 346.456 4.207 50 30 EIEALO O=C(Nc1ccsc1)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCCCC1 ZINC000330031866 258002918 /nfs/dbraw/zinc/00/29/18/258002918.db2.gz FFSRFDXVQFTBQS-HNNXBMFYSA-N 1 2 346.456 4.207 50 30 EIEALO C=CCn1c2ccccc2[nH+]c1NCc1c[nH]nc1-c1ccccc1 ZINC000009261991 258018252 /nfs/dbraw/zinc/01/82/52/258018252.db2.gz DTJOAOWQCHLUHQ-UHFFFAOYSA-N 1 2 329.407 4.225 50 30 EIEALO C=CCN(Cc1[nH+]ccn1Cc1ccccc1Cl)C(=O)CC(C)C ZINC000006689889 564095819 /nfs/dbraw/zinc/09/58/19/564095819.db2.gz UVQQJILMZCVWFI-UHFFFAOYSA-N 1 2 345.874 4.146 50 30 EIEALO CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000020624544 212157090 /nfs/dbraw/zinc/15/70/90/212157090.db2.gz ZQXOMSIWUUQWDQ-ODLFYWEKSA-N 1 2 337.419 4.193 50 30 EIEALO C/C(=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000020190468 212109285 /nfs/dbraw/zinc/10/92/85/212109285.db2.gz RXUJMBIGYUEQJD-JCMHNJIXSA-N 1 2 345.849 4.021 50 30 EIEALO Cc1oc(-c2cccs2)nc1CO[NH+]=C(N)c1ccc(Cl)cc1 ZINC000023615376 526748145 /nfs/dbraw/zinc/74/81/45/526748145.db2.gz OQUMAWOSPMVJNM-UHFFFAOYSA-N 1 2 347.827 4.202 50 30 EIEALO Cc1c(Cl)cccc1NC(=S)N/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000000071717 563215523 /nfs/dbraw/zinc/21/55/23/563215523.db2.gz WURUQPIKCJPEOJ-YBFXNURJSA-N 1 2 346.887 4.035 50 30 EIEALO CC[C@@](C)(/[NH+]=C\c1ccccc1)c1nnnn1-c1c(C)cccc1C ZINC000018083084 564017926 /nfs/dbraw/zinc/01/79/26/564017926.db2.gz KQLPPPSGJPIUOT-PLDFPGSMSA-N 1 2 333.439 4.023 50 30 EIEALO CC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1 ZINC000005856032 564056658 /nfs/dbraw/zinc/05/66/58/564056658.db2.gz WZDJAJUTQNAWAK-UHFFFAOYSA-N 1 2 349.438 4.209 50 30 EIEALO CC[NH+](CC)CN1c2ccccc2/C(=N/c2cccc(Cl)c2)C1=O ZINC000200018909 241040807 /nfs/dbraw/zinc/04/08/07/241040807.db2.gz OOXQJLFECGZFTE-UZYVYHOESA-N 1 2 341.842 4.107 50 30 EIEALO COc1cc2c(cc1OC)C(Nc1ccc(Cl)cc1)=[NH+]C(C)(C)C2 ZINC000018141210 211983908 /nfs/dbraw/zinc/98/39/08/211983908.db2.gz IMFQTJBFTGELQT-UHFFFAOYSA-N 1 2 344.842 4.360 50 30 EIEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C ZINC000023338952 518256942 /nfs/dbraw/zinc/25/69/42/518256942.db2.gz GBJDCCFZLLAHQV-UHFFFAOYSA-N 1 2 334.341 4.290 50 30 EIEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C ZINC000023338952 518256949 /nfs/dbraw/zinc/25/69/49/518256949.db2.gz GBJDCCFZLLAHQV-UHFFFAOYSA-N 1 2 334.341 4.290 50 30 EIEALO CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503826 520418008 /nfs/dbraw/zinc/41/80/08/520418008.db2.gz BLEVZKYBZCXEDF-BOPFTXTBSA-N 1 2 343.448 4.302 50 30 EIEALO CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccs1)O2 ZINC000020503826 520418020 /nfs/dbraw/zinc/41/80/20/520418020.db2.gz BLEVZKYBZCXEDF-BOPFTXTBSA-N 1 2 343.448 4.302 50 30 EIEALO Cc1cc(Nc2ccc([NH+](C)C)cc2)n2c3ccccc3nc2c1C#N ZINC000018148552 563849705 /nfs/dbraw/zinc/84/97/05/563849705.db2.gz DDVDVDQUDISFFI-UHFFFAOYSA-N 1 2 341.418 4.477 50 30 EIEALO Cc1c(C#N)c2nc3ccccc3n2c(-n2cc[nH+]c2)c1CCC(C)C ZINC000000085751 564132778 /nfs/dbraw/zinc/13/27/78/564132778.db2.gz VICOLIDMSHIBIZ-UHFFFAOYSA-N 1 2 343.434 4.442 50 30 EIEALO C[C@@H](NC(=O)N1CCC(c2c[nH+]c[nH]2)CC1)c1cccc2ccccc21 ZINC000328587699 564136563 /nfs/dbraw/zinc/13/65/63/564136563.db2.gz FLCAEJSISQNYSH-OAHLLOKOSA-N 1 2 348.450 4.418 50 30 EIEALO C[C@@H](NC(=O)N1CCC(c2c[nH]c[nH+]2)CC1)c1cccc2ccccc21 ZINC000328587699 564136564 /nfs/dbraw/zinc/13/65/64/564136564.db2.gz FLCAEJSISQNYSH-OAHLLOKOSA-N 1 2 348.450 4.418 50 30 EIEALO O=C(/C=C\c1[nH+]ccn1CC(F)(F)F)c1cccc(C(F)(F)F)c1 ZINC000096297232 564146590 /nfs/dbraw/zinc/14/65/90/564146590.db2.gz DHALQNUCJNWVRO-PLNGDYQASA-N 1 2 348.246 4.360 50 30 EIEALO Clc1ccc(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000019790562 212067701 /nfs/dbraw/zinc/06/77/01/212067701.db2.gz VAEYKRLNDAXEIH-FYJGNVAPSA-N 1 2 348.277 4.145 50 30 EIEALO [NH2+]=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccccc1Cl ZINC000004526042 563758441 /nfs/dbraw/zinc/75/84/41/563758441.db2.gz SYLUHTMVGSQMLR-UHFFFAOYSA-N 1 2 343.597 4.124 50 30 EIEALO O=C(C[N@H+]1CCC[C@@H](C(F)(F)F)C1)Nc1cccc2ncccc21 ZINC000082098432 564056244 /nfs/dbraw/zinc/05/62/44/564056244.db2.gz DIIMPUBJYLEQIY-GFCCVEGCSA-N 1 2 337.345 4.097 50 30 EIEALO O=C(C[N@@H+]1CCC[C@@H](C(F)(F)F)C1)Nc1cccc2ncccc21 ZINC000082098432 564056245 /nfs/dbraw/zinc/05/62/45/564056245.db2.gz DIIMPUBJYLEQIY-GFCCVEGCSA-N 1 2 337.345 4.097 50 30 EIEALO Clc1cccc(C=NN2CC[NH+](Cc3ccccc3Cl)CC2)c1 ZINC000238900568 564087949 /nfs/dbraw/zinc/08/79/49/564087949.db2.gz JPMDCIVQXOUOON-UHFFFAOYSA-N 1 2 348.277 4.145 50 30 EIEALO Nc1[nH+]c(-c2ccccc2)cn1N=Cc1ccccc1C(F)(F)F ZINC000253389175 564130389 /nfs/dbraw/zinc/13/03/89/564130389.db2.gz NCKDTMNOFPDQRK-UHFFFAOYSA-N 1 2 330.313 4.033 50 30 EIEALO O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1cccs1 ZINC000002433138 564135128 /nfs/dbraw/zinc/13/51/28/564135128.db2.gz QHBNVFBYHQJLJP-BOPFTXTBSA-N 1 2 341.432 4.056 50 30 EIEALO O=C(C[C@H](c1[nH]cc[nH+]1)c1ccccc1)Nc1nc2ccccc2[nH]1 ZINC000328592650 564136772 /nfs/dbraw/zinc/13/67/72/564136772.db2.gz SBVZRPFLVBEIPJ-AWEZNQCLSA-N 1 2 331.379 4.096 50 30 EIEALO N#Cc1ccc(Oc2cccc(NCc3cn4ccccc4[nH+]3)c2)nc1 ZINC000096460588 564148333 /nfs/dbraw/zinc/14/83/33/564148333.db2.gz VTNWQNTZSVWTOD-UHFFFAOYSA-N 1 2 341.374 4.005 50 30 EIEALO C[NH+](C)/C=C/c1snc(SCc2ccc(Cl)cc2)c1C#N ZINC000052525245 214132369 /nfs/dbraw/zinc/13/23/69/214132369.db2.gz UJGLTOFNMKWOCK-BQYQJAHWSA-N 1 2 335.885 4.493 50 30 EIEALO FC(F)(F)c1ccc(C#CC[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1 ZINC000072312050 216147839 /nfs/dbraw/zinc/14/78/39/216147839.db2.gz PQFZMHHQPNKGEN-IBGZPJMESA-N 1 2 345.364 4.130 50 30 EIEALO FC(F)(F)c1ccc(C#CC[N@H+]2CCO[C@H](c3ccccc3)C2)cc1 ZINC000072312050 216147841 /nfs/dbraw/zinc/14/78/41/216147841.db2.gz PQFZMHHQPNKGEN-IBGZPJMESA-N 1 2 345.364 4.130 50 30 EIEALO CCc1ccccc1NC(=O)CCn1cc[nH+]c1-c1cccc(C#N)c1 ZINC000072429698 216222710 /nfs/dbraw/zinc/22/27/10/216222710.db2.gz HPAALDUCWSYUSF-UHFFFAOYSA-N 1 2 344.418 4.013 50 30 EIEALO CN(C)c1cc[nH+]c(N(Cc2ccccc2)Cc2ccccc2)c1C#N ZINC000035334613 258059318 /nfs/dbraw/zinc/05/93/18/258059318.db2.gz CCNHJWKQNZUWBC-UHFFFAOYSA-N 1 2 342.446 4.226 50 30 EIEALO FC(F)(F)c1cccc([C@]2(C(F)(F)C(F)(F)F)CCC[NH2+]2)c1 ZINC000100000306 219088255 /nfs/dbraw/zinc/08/82/55/219088255.db2.gz DQJCNTDMUUCOGP-JTQLQIEISA-N 1 2 333.222 4.482 50 30 EIEALO CCCCCCCN1c2ccccc2[N@@H+](CC(=O)c2ccco2)C1=N ZINC000100559272 219102078 /nfs/dbraw/zinc/10/20/78/219102078.db2.gz GAIRREYVAQANTA-UHFFFAOYSA-N 1 2 339.439 4.369 50 30 EIEALO CCCCCCCN1c2ccccc2[N@H+](CC(=O)c2ccco2)C1=N ZINC000100559272 219102080 /nfs/dbraw/zinc/10/20/80/219102080.db2.gz GAIRREYVAQANTA-UHFFFAOYSA-N 1 2 339.439 4.369 50 30 EIEALO NC(=[NH+]OCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 ZINC000004322341 210170235 /nfs/dbraw/zinc/17/02/35/210170235.db2.gz ALLLQDGFOXUDBW-UHFFFAOYSA-N 1 2 329.614 4.484 50 30 EIEALO CCc1ccc(/[NH+]=c2\cc(C)c(C#N)c3[nH]c4ccccc4n32)cc1 ZINC000102491765 219206574 /nfs/dbraw/zinc/20/65/74/219206574.db2.gz MBFLRAOFTHFTEJ-BSYVCWPDSA-N 1 2 326.403 4.396 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@@H+]1CCc2[nH]nc([C@H](C)CC)c2C1 ZINC000020294159 212117226 /nfs/dbraw/zinc/11/72/26/212117226.db2.gz DDSLYTZBLGPKEL-OAHLLOKOSA-N 1 2 349.482 4.017 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@H+]1CCc2[nH]nc([C@H](C)CC)c2C1 ZINC000020294159 212117228 /nfs/dbraw/zinc/11/72/28/212117228.db2.gz DDSLYTZBLGPKEL-OAHLLOKOSA-N 1 2 349.482 4.017 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@@H+]1CCc2n[nH]c([C@H](C)CC)c2C1 ZINC000020294159 212117230 /nfs/dbraw/zinc/11/72/30/212117230.db2.gz DDSLYTZBLGPKEL-OAHLLOKOSA-N 1 2 349.482 4.017 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@H+]1CCc2n[nH]c([C@H](C)CC)c2C1 ZINC000020294159 212117233 /nfs/dbraw/zinc/11/72/33/212117233.db2.gz DDSLYTZBLGPKEL-OAHLLOKOSA-N 1 2 349.482 4.017 50 30 EIEALO C[N@@H+](Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@@H](C#N)CCC#N ZINC000025231442 523194419 /nfs/dbraw/zinc/19/44/19/523194419.db2.gz QFWFUSDQZSTXQQ-CQSZACIVSA-N 1 2 327.815 4.475 50 30 EIEALO C[N@H+](Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@@H](C#N)CCC#N ZINC000025231442 523194426 /nfs/dbraw/zinc/19/44/26/523194426.db2.gz QFWFUSDQZSTXQQ-CQSZACIVSA-N 1 2 327.815 4.475 50 30 EIEALO Cc1cccc2sc(NC(=O)C[N@@H+]3CCc4ccccc4C3)nc21 ZINC000034779355 563271925 /nfs/dbraw/zinc/27/19/25/563271925.db2.gz FSSMYPQWQWZZOO-UHFFFAOYSA-N 1 2 337.448 4.251 50 30 EIEALO Cc1cccc2sc(NC(=O)C[N@H+]3CCc4ccccc4C3)nc21 ZINC000034779355 563271928 /nfs/dbraw/zinc/27/19/28/563271928.db2.gz FSSMYPQWQWZZOO-UHFFFAOYSA-N 1 2 337.448 4.251 50 30 EIEALO N#CCC[C@H](C#N)C[NH+]1CCC(c2ccccc2Br)CC1 ZINC000189809878 564016491 /nfs/dbraw/zinc/01/64/91/564016491.db2.gz RKGAGQZDJVBQGD-CQSZACIVSA-N 1 2 346.272 4.072 50 30 EIEALO N#Cc1c(NC(=O)CC[N@H+]2CCC=C(F)C2)sc2c1CCCCC2 ZINC000329284470 1022803436 /nfs/dbraw/zinc/80/34/36/1022803436.db2.gz LNFUQOZTNCGRQG-UHFFFAOYSA-N 1 2 347.459 4.426 50 30 EIEALO N#Cc1c(NC(=O)CC[N@@H+]2CCC=C(F)C2)sc2c1CCCCC2 ZINC000329284470 1022803444 /nfs/dbraw/zinc/80/34/44/1022803444.db2.gz LNFUQOZTNCGRQG-UHFFFAOYSA-N 1 2 347.459 4.426 50 30 EIEALO C=CC[N@H+]1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 ZINC000067981899 215267128 /nfs/dbraw/zinc/26/71/28/215267128.db2.gz HOGHTQKQYGPPLR-UHFFFAOYSA-N 1 2 338.432 4.049 50 30 EIEALO C=CC[N@@H+]1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 ZINC000067981899 215267131 /nfs/dbraw/zinc/26/71/31/215267131.db2.gz HOGHTQKQYGPPLR-UHFFFAOYSA-N 1 2 338.432 4.049 50 30 EIEALO C=CCn1cc(C[N@H+](Cc2ccsc2)Cc2cccnc2)c(C)n1 ZINC000055074737 258014624 /nfs/dbraw/zinc/01/46/24/258014624.db2.gz AMTVMTFGQJPBMU-UHFFFAOYSA-N 1 2 338.480 4.036 50 30 EIEALO C=CCn1cc(C[N@@H+](Cc2ccsc2)Cc2cccnc2)c(C)n1 ZINC000055074737 258014625 /nfs/dbraw/zinc/01/46/25/258014625.db2.gz AMTVMTFGQJPBMU-UHFFFAOYSA-N 1 2 338.480 4.036 50 30 EIEALO C/[NH+]=C(\SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc21 ZINC000000385710 518572001 /nfs/dbraw/zinc/57/20/01/518572001.db2.gz LJLLICZTGQVAMQ-MRCUWXFGSA-N 1 2 336.460 4.479 50 30 EIEALO C[N@@H+](Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@H](C#N)CCC#N ZINC000025231437 523193065 /nfs/dbraw/zinc/19/30/65/523193065.db2.gz QFWFUSDQZSTXQQ-AWEZNQCLSA-N 1 2 327.815 4.475 50 30 EIEALO C[N@H+](Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@H](C#N)CCC#N ZINC000025231437 523193078 /nfs/dbraw/zinc/19/30/78/523193078.db2.gz QFWFUSDQZSTXQQ-AWEZNQCLSA-N 1 2 327.815 4.475 50 30 EIEALO C=CCn1c(C)nn(C[N@H+](CC=C)[C@H]2CCc3ccccc32)c1=S ZINC000032916163 563814039 /nfs/dbraw/zinc/81/40/39/563814039.db2.gz KODFTLTVDRAOSS-SFHVURJKSA-N 1 2 340.496 4.042 50 30 EIEALO C=CCn1c(C)nn(C[N@@H+](CC=C)[C@H]2CCc3ccccc32)c1=S ZINC000032916163 563814040 /nfs/dbraw/zinc/81/40/40/563814040.db2.gz KODFTLTVDRAOSS-SFHVURJKSA-N 1 2 340.496 4.042 50 30 EIEALO Cc1[nH+]c2cc(/N=C/c3ccc(Br)cc3)ccc2n1C ZINC000018066676 564017879 /nfs/dbraw/zinc/01/78/79/564017879.db2.gz QKNCZCOVFGWMCT-VCHYOVAHSA-N 1 2 328.213 4.395 50 30 EIEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@@H+]1CCCc2occc2C1 ZINC000329313749 1022844161 /nfs/dbraw/zinc/84/41/61/1022844161.db2.gz APESZUKVGRCJOQ-GFCCVEGCSA-N 1 2 343.814 4.230 50 30 EIEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@H+]1CCCc2occc2C1 ZINC000329313749 1022844164 /nfs/dbraw/zinc/84/41/64/1022844164.db2.gz APESZUKVGRCJOQ-GFCCVEGCSA-N 1 2 343.814 4.230 50 30 EIEALO C/C(=N\N1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(F)cc1 ZINC000020191624 212110249 /nfs/dbraw/zinc/11/02/49/212110249.db2.gz NFGUWEKKKKXKOM-PXLXIMEGSA-N 1 2 345.849 4.021 50 30 EIEALO N#Cc1ccc2[nH+]cc(CNc3cccc(Oc4ccccn4)c3)n2c1 ZINC000097235426 219001753 /nfs/dbraw/zinc/00/17/53/219001753.db2.gz DZTTZLFDGTUIOC-UHFFFAOYSA-N 1 2 341.374 4.005 50 30 EIEALO CC(/C=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)=C\c1ccco1 ZINC000019833933 258057409 /nfs/dbraw/zinc/05/74/09/258057409.db2.gz GJPFICIJFKKMPE-PDHZICCSSA-N 1 2 343.858 4.140 50 30 EIEALO Cc1ccc(/[NH+]=c2\cc(C)c(C#N)c3[nH]c4ccccc4n32)cc1C ZINC000102491686 219206717 /nfs/dbraw/zinc/20/67/17/219206717.db2.gz OFXXMUOWFNEPNB-BSYVCWPDSA-N 1 2 326.403 4.450 50 30 EIEALO FC(F)(F)c1ccc(C#CC[N@@H+]2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000072312051 216147892 /nfs/dbraw/zinc/14/78/92/216147892.db2.gz PQFZMHHQPNKGEN-LJQANCHMSA-N 1 2 345.364 4.130 50 30 EIEALO FC(F)(F)c1ccc(C#CC[N@H+]2CCO[C@@H](c3ccccc3)C2)cc1 ZINC000072312051 216147896 /nfs/dbraw/zinc/14/78/96/216147896.db2.gz PQFZMHHQPNKGEN-LJQANCHMSA-N 1 2 345.364 4.130 50 30 EIEALO C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)C1 ZINC000022625686 212313377 /nfs/dbraw/zinc/31/33/77/212313377.db2.gz VUSYPEUNWOSRBV-GEYIUBJWSA-N 1 2 349.430 4.240 50 30 biogenic EIEALO C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccccc2)O3)C1 ZINC000022625686 212313379 /nfs/dbraw/zinc/31/33/79/212313379.db2.gz VUSYPEUNWOSRBV-GEYIUBJWSA-N 1 2 349.430 4.240 50 30 biogenic EIEALO Cc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCC3)C2=O)cc1 ZINC000022625610 212313034 /nfs/dbraw/zinc/31/30/34/212313034.db2.gz LXAWTSYLTKULGA-MOSHPQCFSA-N 1 2 349.430 4.303 50 30 biogenic EIEALO CCc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCC3)C2=O)cc1 ZINC000009053682 211036062 /nfs/dbraw/zinc/03/60/62/211036062.db2.gz PXUQNOGJMLSIPK-MOSHPQCFSA-N 1 2 349.430 4.167 50 30 EIEALO Cc1nnc([C@@H](C)[NH2+][C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 ZINC000328587187 258046201 /nfs/dbraw/zinc/04/62/01/258046201.db2.gz DHSJOVRRJSEKHO-ZIAGYGMSSA-N 1 2 332.407 4.329 50 30 EIEALO [NH2+]=C(NC(=O)Cc1cccc2ccccc21)Nc1nc2ccccc2[nH]1 ZINC000006909626 564033789 /nfs/dbraw/zinc/03/37/89/564033789.db2.gz WWAXVSXWVCYINJ-UHFFFAOYSA-N 1 2 343.390 4.262 50 30 EIEALO Cc1cc(C)c(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c(C)[nH+]1 ZINC000299783864 564060818 /nfs/dbraw/zinc/06/08/18/564060818.db2.gz YTLVSIIIRAYDBA-UHFFFAOYSA-N 1 2 348.450 4.096 50 30 EIEALO Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C[NH+]1CCC(C#N)CC1 ZINC000067982135 215266172 /nfs/dbraw/zinc/26/61/72/215266172.db2.gz ILTJNSARQSYOIZ-UHFFFAOYSA-N 1 2 349.356 4.404 50 30 EIEALO CCc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000104522632 219393711 /nfs/dbraw/zinc/39/37/11/219393711.db2.gz SVIDJXRARYGZLK-LNVKXUELSA-N 1 2 347.462 4.160 50 30 EIEALO Cc1noc([C@@H]2CCCC[N@@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000216418994 241192184 /nfs/dbraw/zinc/19/21/84/241192184.db2.gz WKNUKMHZBCUGKU-SFHVURJKSA-N 1 2 348.406 4.237 50 30 EIEALO Cc1noc([C@@H]2CCCC[N@H+]2Cc2ccc(-c3ccccc3C#N)o2)n1 ZINC000216418994 241192189 /nfs/dbraw/zinc/19/21/89/241192189.db2.gz WKNUKMHZBCUGKU-SFHVURJKSA-N 1 2 348.406 4.237 50 30 EIEALO C=CCn1cc(C[NH2+]Cc2nc3cc(C(C)(C)C)ccc3o2)c(C)n1 ZINC000055245500 519281389 /nfs/dbraw/zinc/28/13/89/519281389.db2.gz CUOGAQWDQPFSKH-UHFFFAOYSA-N 1 2 338.455 4.106 50 30 EIEALO O=C(C[NH+]1CCCCC1)Nc1ncc(Cc2ccccc2Cl)s1 ZINC000049635820 527586865 /nfs/dbraw/zinc/58/68/65/527586865.db2.gz VNBSASHCSFMDJQ-UHFFFAOYSA-N 1 2 349.887 4.461 50 30 EIEALO Nc1[nH+]c(-c2ccc(Cl)cc2Cl)cn1/N=C/c1ccccc1 ZINC000000255067 563989533 /nfs/dbraw/zinc/98/95/33/563989533.db2.gz IFMFUKXUDAVRNI-AWQFTUOYSA-N 1 2 331.206 4.321 50 30 EIEALO Cc1cccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)c1C ZINC000033600801 563993466 /nfs/dbraw/zinc/99/34/66/563993466.db2.gz JXDGUWDQEAWGRS-LNVKXUELSA-N 1 2 347.462 4.214 50 30 EIEALO N#CCC[C@H](C#N)C[NH+]1CCC(c2nc3cc(F)ccc3s2)CC1 ZINC000095407050 564139602 /nfs/dbraw/zinc/13/96/02/564139602.db2.gz IMMZDTGOFGBUCW-CYBMUJFWSA-N 1 2 342.443 4.058 50 30 EIEALO COc1ccc(C(=O)/C=C\c2ccc(-n3cc[nH+]c3)c(F)c2)cc1F ZINC000096991245 1039872741 /nfs/dbraw/zinc/87/27/41/1039872741.db2.gz PLRDTWCDTBVNHI-UTCJRWHESA-N 1 2 340.329 4.055 50 30 EIEALO COc1ccccc1C[N@H+](Cc1ccc(C#N)cc1)Cc1cccnc1 ZINC000055403857 214319560 /nfs/dbraw/zinc/31/95/60/214319560.db2.gz JJTFMORKDHWMGX-UHFFFAOYSA-N 1 2 343.430 4.164 50 30 EIEALO COc1ccccc1C[N@@H+](Cc1ccc(C#N)cc1)Cc1cccnc1 ZINC000055403857 214319563 /nfs/dbraw/zinc/31/95/63/214319563.db2.gz JJTFMORKDHWMGX-UHFFFAOYSA-N 1 2 343.430 4.164 50 30 EIEALO Cc1nc(-c2ccccc2)nc(N[NH+]=Cc2ccc(N(C)C)cc2)c1C ZINC000004595681 210229564 /nfs/dbraw/zinc/22/95/64/210229564.db2.gz DEMFXMJDNUDFQB-HYARGMPZSA-N 1 2 345.450 4.272 50 30 EIEALO FC(F)(F)c1cccc([C@@]2(C(F)(F)C(F)(F)F)CCC[NH2+]2)c1 ZINC000100000307 219088034 /nfs/dbraw/zinc/08/80/34/219088034.db2.gz DQJCNTDMUUCOGP-SNVBAGLBSA-N 1 2 333.222 4.482 50 30 EIEALO CCn1cc(C[N@H+](C)Cc2csc(-c3cccs3)n2)cc1C#N ZINC000072433553 216227966 /nfs/dbraw/zinc/22/79/66/216227966.db2.gz RPCTXUOELFYJQJ-UHFFFAOYSA-N 1 2 342.493 4.197 50 30 EIEALO CCn1cc(C[N@@H+](C)Cc2csc(-c3cccs3)n2)cc1C#N ZINC000072433553 216227970 /nfs/dbraw/zinc/22/79/70/216227970.db2.gz RPCTXUOELFYJQJ-UHFFFAOYSA-N 1 2 342.493 4.197 50 30 EIEALO Cc1nnc([C@H](C)[NH2+][C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 ZINC000328587185 258046298 /nfs/dbraw/zinc/04/62/98/258046298.db2.gz DHSJOVRRJSEKHO-KGLIPLIRSA-N 1 2 332.407 4.329 50 30 EIEALO N#Cc1cc(CNc2cccc3c2CN(c2cccc[nH+]2)C3)ccc1F ZINC000328586819 258046410 /nfs/dbraw/zinc/04/64/10/258046410.db2.gz LIEORHOYXXOEKZ-UHFFFAOYSA-N 1 2 344.393 4.225 50 30 EIEALO Cn1c[nH+]cc1CCC(=O)NCCn1c2ccccc2c2ccccc21 ZINC000330033230 258002399 /nfs/dbraw/zinc/00/23/99/258002399.db2.gz XVNUHXOHFPHOMB-UHFFFAOYSA-N 1 2 346.434 4.117 50 30 EIEALO C=CCn1c2ccccc2nc1SCc1cn2cccc(C)c2[nH+]1 ZINC000006909017 519268834 /nfs/dbraw/zinc/26/88/34/519268834.db2.gz OQFSSZWMMDNCJJ-UHFFFAOYSA-N 1 2 334.448 4.471 50 30 EIEALO CCOc1ccc(Nc2oc(C=[NH+]Nc3ccccc3)nc2C#N)cc1 ZINC000005873673 521141240 /nfs/dbraw/zinc/14/12/40/521141240.db2.gz NRVXWKFAGAFRIJ-BKUYFWCQSA-N 1 2 347.378 4.135 50 30 EIEALO [NH2+]=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1Cl ZINC000005065588 526810191 /nfs/dbraw/zinc/81/01/91/526810191.db2.gz IZJRQUNWRKBXKF-UHFFFAOYSA-N 1 2 343.597 4.124 50 30 EIEALO CCOC(=O)c1c(C)c(C)sc1NC=[NH+]c1ccccc1OC ZINC000018192615 564018632 /nfs/dbraw/zinc/01/86/32/564018632.db2.gz UPQXZIGHEVSPQC-UHFFFAOYSA-N 1 2 332.425 4.322 50 30 EIEALO O=C(C[C@@H](c1[nH]cc[nH+]1)c1ccccc1)Nc1nc2ccccc2[nH]1 ZINC000328592651 564136777 /nfs/dbraw/zinc/13/67/77/564136777.db2.gz SBVZRPFLVBEIPJ-CQSZACIVSA-N 1 2 331.379 4.096 50 30 EIEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(OCC)c(OC)c1 ZINC000020867618 212179009 /nfs/dbraw/zinc/17/90/09/212179009.db2.gz JWZDYQUDSLABMP-UHFFFAOYSA-N 1 2 337.423 4.242 50 30 EIEALO Cc1ccccc1/N=C1/c2ccccc2N(C[NH+]2CCC(C)CC2)C1=O ZINC000020034329 212095549 /nfs/dbraw/zinc/09/55/49/212095549.db2.gz ZXVKRNDABOYCQB-LNVKXUELSA-N 1 2 347.462 4.152 50 30 EIEALO CCCCN1C[N@H+](CCc2ccccc2)CC2=C1CC(C)(C)CC2=O ZINC000019913595 212083711 /nfs/dbraw/zinc/08/37/11/212083711.db2.gz UDUUMQFWFHGWMQ-UHFFFAOYSA-N 1 2 340.511 4.248 50 30 EIEALO CCCCN1C[N@@H+](CCc2ccccc2)CC2=C1CC(C)(C)CC2=O ZINC000019913595 212083712 /nfs/dbraw/zinc/08/37/12/212083712.db2.gz UDUUMQFWFHGWMQ-UHFFFAOYSA-N 1 2 340.511 4.248 50 30 EIEALO O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC[C@@H]1Cn1cc[nH+]c1 ZINC000000124801 258047507 /nfs/dbraw/zinc/04/75/07/258047507.db2.gz RAVRMCSMBCNRNQ-IQQDNESTSA-N 1 2 346.818 4.331 50 30 EIEALO C(=C[NH2+]Nc1cccc2cccnc21)N=Nc1cccc2cccnc21 ZINC000001951178 563416885 /nfs/dbraw/zinc/41/68/85/563416885.db2.gz ZCXCUMOCPHMQDX-RNIAWFEPSA-N 1 2 340.390 4.279 50 30 EIEALO Nc1[nH+]c(-c2ccc(F)cc2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000000255002 563989560 /nfs/dbraw/zinc/98/95/60/563989560.db2.gz UPKHSFQCTKNLGS-ODCIPOBUSA-N 1 2 349.196 4.460 50 30 EIEALO Brc1ccc(-c2csc(/[NH+]=C/N3CCCC3)n2)cc1 ZINC000003230450 564058567 /nfs/dbraw/zinc/05/85/67/564058567.db2.gz SBXVPSPHKHXYDP-MHWRWJLKSA-N 1 2 336.258 4.328 50 30 EIEALO Cc1cc(C)cc(/[NH+]=c2\cc(C)c(C#N)c3[nH]c4ccccc4n32)c1 ZINC000102491690 219206916 /nfs/dbraw/zinc/20/69/16/219206916.db2.gz KYXJCBDGZDNACE-BSYVCWPDSA-N 1 2 326.403 4.450 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@@H+]1CCc2[nH]nc([C@@H](C)CC)c2C1 ZINC000020294163 212116941 /nfs/dbraw/zinc/11/69/41/212116941.db2.gz DDSLYTZBLGPKEL-HNNXBMFYSA-N 1 2 349.482 4.017 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@H+]1CCc2[nH]nc([C@@H](C)CC)c2C1 ZINC000020294163 212116943 /nfs/dbraw/zinc/11/69/43/212116943.db2.gz DDSLYTZBLGPKEL-HNNXBMFYSA-N 1 2 349.482 4.017 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@@H+]1CCc2n[nH]c([C@@H](C)CC)c2C1 ZINC000020294163 212116946 /nfs/dbraw/zinc/11/69/46/212116946.db2.gz DDSLYTZBLGPKEL-HNNXBMFYSA-N 1 2 349.482 4.017 50 30 EIEALO C=CCn1c2ccccc2nc1C[N@H+]1CCc2n[nH]c([C@@H](C)CC)c2C1 ZINC000020294163 212116947 /nfs/dbraw/zinc/11/69/47/212116947.db2.gz DDSLYTZBLGPKEL-HNNXBMFYSA-N 1 2 349.482 4.017 50 30 EIEALO CC[N@@H+](Cc1ccc(C#N)cc1F)Cn1ccc(-c2ccccc2)n1 ZINC000057963371 564156828 /nfs/dbraw/zinc/15/68/28/564156828.db2.gz WILBBSPJRLILIV-UHFFFAOYSA-N 1 2 334.398 4.040 50 30 EIEALO CC[N@H+](Cc1ccc(C#N)cc1F)Cn1ccc(-c2ccccc2)n1 ZINC000057963371 564156829 /nfs/dbraw/zinc/15/68/29/564156829.db2.gz WILBBSPJRLILIV-UHFFFAOYSA-N 1 2 334.398 4.040 50 30 EIEALO