smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000013827690 560220659 /nfs/dbraw/zinc/22/06/59/560220659.db2.gz CLEXYFLHGFJONT-XBHVSHEHSA-N 1 0 425.613 4.181 40 30 biogenic,in-vitro IIEBRO COc1ccc2[nH]c(C[N@@H+]3CCC[C@H](c4csc(Nc5ccc(C#N)nc5)n4)C3)cc2c1 ZINC000585295243 569584650 /nfs/dbraw/zinc/58/46/50/569584650.db2.gz RKULEBRZUQKRAC-INIZCTEOSA-N 1 0 444.564 5.023 40 30 IIEBRO C[N@@H+]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000049946950 523993737 /nfs/dbraw/zinc/99/37/37/523993737.db2.gz MPFKWZDOHQBWFL-UKBYSZAZSA-N 1 0 441.531 4.418 40 30 IIEBRO COc1ccc(/C=C/C(=O)c2cccs2)cc1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008763190 556211669 /nfs/dbraw/zinc/21/16/69/556211669.db2.gz ZVFFNNSUFXLUOW-UNQHYNRVSA-N 1 0 446.572 4.434 40 30 IIEBRO C[N@@H+]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@@H]2C1 ZINC000111069195 556720885 /nfs/dbraw/zinc/72/08/85/556720885.db2.gz MPFKWZDOHQBWFL-KOQLKACHSA-N 1 0 441.531 4.418 40 30 IIEBRO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+][C@@H]1CCCC[C@@H]1Cc1ccco1 ZINC000004028603 556818365 /nfs/dbraw/zinc/81/83/65/556818365.db2.gz GXZYBCLGOGIELF-KKWYIDRKSA-N 1 0 427.585 4.498 40 30 IIEBRO O=C1/C(=N\c2ccccc2F)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000103675333 557139278 /nfs/dbraw/zinc/13/92/78/557139278.db2.gz GSWHKDQZHPNTIO-FVDSYPCUSA-N 1 0 428.511 4.068 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OCC)c1 ZINC000015920398 557466635 /nfs/dbraw/zinc/46/66/35/557466635.db2.gz VQODXPUHOQVLSA-HSZRJFAPSA-N 1 0 446.588 4.368 40 30 IIEBRO Cc1cc(C(F)(F)F)n2nc([C@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000019117086 568853567 /nfs/dbraw/zinc/85/35/67/568853567.db2.gz VFVPUVJHZZKDQR-IBGZPJMESA-N 1 0 442.485 4.168 40 30 IIEBRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C/C(=N/O)[C@@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000245224312 568912929 /nfs/dbraw/zinc/91/29/29/568912929.db2.gz UVCZBQKGSYAGJD-DASWZUCWSA-N 1 0 444.660 4.147 40 30 IIEBRO COc1ccc2[nH]c(C[N@@H+]3CCC[C@@H](c4csc(Nc5ccc(C#N)nc5)n4)C3)cc2c1 ZINC000585295244 569584704 /nfs/dbraw/zinc/58/47/04/569584704.db2.gz RKULEBRZUQKRAC-MRXNPFEDSA-N 1 0 444.564 5.023 40 30 IIEBRO C=CCc1cc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc(OCC)c1O ZINC000057760513 519129168 /nfs/dbraw/zinc/12/91/68/519129168.db2.gz XNHFITXVUFRKFS-UHFFFAOYSA-N 1 0 446.551 4.044 40 30 IIEBRO CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C ZINC000004411135 555993622 /nfs/dbraw/zinc/99/36/22/555993622.db2.gz CLEXYFLHGFJONT-CCIQUKKUSA-N 1 0 425.613 4.181 40 30 in-vitro IIEBRO C=CCn1ncc(C[N@H+]2CCC[C@@H](c3nc(N4CCCC4)ncc3-c3cc(C)no3)C2)c1C ZINC000019122260 568853559 /nfs/dbraw/zinc/85/35/59/568853559.db2.gz OEVMPLWURYKYDV-HXUWFJFHSA-N 1 0 447.587 4.111 40 30 IIEBRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C/C(=N/O)[C@@H]5C[C@@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000245224313 568912908 /nfs/dbraw/zinc/91/29/08/568912908.db2.gz UVCZBQKGSYAGJD-HSSIRBGWSA-N 1 0 444.660 4.147 40 30 IIEBRO C[NH+]1CCC(c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000409030688 556926978 /nfs/dbraw/zinc/92/69/78/556926978.db2.gz DZALTTKGLIWWNM-OPVMPGTRSA-N 1 0 430.324 4.118 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000024672073 557328219 /nfs/dbraw/zinc/32/82/19/557328219.db2.gz ZGTXLVOCJPYKRH-NRFANRHFSA-N 1 0 431.533 4.172 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000015920396 557466710 /nfs/dbraw/zinc/46/67/10/557466710.db2.gz PYMKFFVXAQAATB-JOCHJYFZSA-N 1 0 444.572 4.050 40 30 IIEBRO C=CCc1cc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cc(OC)c1OC ZINC000072392875 568783447 /nfs/dbraw/zinc/78/34/47/568783447.db2.gz NKELMVJPVBMSIG-UHFFFAOYSA-N 1 0 446.551 4.370 40 30 IIEBRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C/C(=N/O)[C@@H]5C[C@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000245224314 568912887 /nfs/dbraw/zinc/91/28/87/568912887.db2.gz UVCZBQKGSYAGJD-REFIYWMSSA-N 1 0 444.660 4.147 40 30 IIEBRO Cc1nn(C(C)C)c(C)c1C[NH+]1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585293980 569584906 /nfs/dbraw/zinc/58/49/06/569584906.db2.gz CIMBNESHXUOYRM-UHFFFAOYSA-N 1 0 435.601 4.927 40 30 IIEBRO COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1)[N+](C)(Cc1ccccc1)CC3)OCO2 ZINC000001834329 556798368 /nfs/dbraw/zinc/79/83/68/556798368.db2.gz JOXWNWICYQEYLB-UHFKCPIBSA-O 1 0 431.512 4.307 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000024672066 557327946 /nfs/dbraw/zinc/32/79/46/557327946.db2.gz TXHXPJZFSQPADV-OAQYLSRUSA-N 1 0 431.533 4.172 40 30 IIEBRO Cc1cc(-c2nccs2)nc(C2CC[NH+](Cc3ccc(C#CC(C)(C)O)cc3)CC2)n1 ZINC000019118667 568853534 /nfs/dbraw/zinc/85/35/34/568853534.db2.gz GAUUQDWWWSRPJE-UHFFFAOYSA-N 1 0 432.593 4.411 40 30 IIEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2ccccn2)CC1 ZINC000072345264 518883101 /nfs/dbraw/zinc/88/31/01/518883101.db2.gz MBNVPXYTLWFOGL-UHFFFAOYSA-N 1 0 426.564 4.271 40 30 IIEBRO COc1ccc(/C=C/C(=O)c2c(OC)c3ccoc3c(OC)c2OCC[NH+](C)C)cc1 ZINC000004213731 555976419 /nfs/dbraw/zinc/97/64/19/555976419.db2.gz WKEFCGWXBSXUOD-DHZHZOJOSA-N 1 0 425.481 4.295 40 30 in-man IIEBRO O=S(=O)(O[C@]12CCCC[C@H]1C[N@@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734887 556064296 /nfs/dbraw/zinc/06/42/96/556064296.db2.gz YZGDDDCSUZZKDE-WDYCEAGBSA-N 1 0 428.392 4.342 40 30 IIEBRO CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@@H]1C[C@H](C)C[NH2+][C@@H]1[C@@H]2C ZINC000004411136 555993600 /nfs/dbraw/zinc/99/36/00/555993600.db2.gz CLEXYFLHGFJONT-HUNJQTQWSA-N 1 0 425.613 4.181 40 30 in-vitro IIEBRO Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409285428 557049401 /nfs/dbraw/zinc/04/94/01/557049401.db2.gz WSCLATWXUYPKMQ-UHFFFAOYSA-N 1 0 436.313 4.152 40 30 IIEBRO C=CCOc1c(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccncc4)n3)CC2)cccc1OC ZINC000072392737 568783394 /nfs/dbraw/zinc/78/33/94/568783394.db2.gz KKKJTTOLOKKWHN-UHFFFAOYSA-N 1 0 432.524 4.197 40 30 IIEBRO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+][C@H]1CCCC[C@@H]1Cc1ccco1 ZINC000004028605 555953562 /nfs/dbraw/zinc/95/35/62/555953562.db2.gz GXZYBCLGOGIELF-KOOQOCQFSA-N 1 0 427.585 4.498 40 30 IIEBRO C[N@@H+]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1 ZINC000253495654 556698072 /nfs/dbraw/zinc/69/80/72/556698072.db2.gz MPFKWZDOHQBWFL-RBKCJFNHSA-N 1 0 441.531 4.418 40 30 IIEBRO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+][C@@H]1CCCC[C@@H]1Cc1ccco1 ZINC000004028604 556818413 /nfs/dbraw/zinc/81/84/13/556818413.db2.gz GXZYBCLGOGIELF-GKQWLSPTSA-N 1 0 427.585 4.498 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000015920389 557466618 /nfs/dbraw/zinc/46/66/18/557466618.db2.gz UZECQUZMELYXEC-QHCPKHFHSA-N 1 0 446.588 4.281 40 30 IIEBRO COc1cc2c(cc1C[NH+]1CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC1)OCO2 ZINC000585294122 568632694 /nfs/dbraw/zinc/63/26/94/568632694.db2.gz OKXNGDPZAIQGKH-UHFFFAOYSA-N 1 0 443.507 4.209 40 30 IIEBRO C=C[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2[C@H](OC(=O)[C@H](O)c1ccccc1)c1ccnc2ccccc21 ZINC000004707188 568804228 /nfs/dbraw/zinc/80/42/28/568804228.db2.gz NHZRPCYNACMXEG-GPTAENCGSA-N 1 0 428.532 4.449 40 30 IIEBRO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccnc2)C1 ZINC000019015890 568852820 /nfs/dbraw/zinc/85/28/20/568852820.db2.gz OTMNATPPHJVSHX-MHZLTWQESA-N 1 0 426.564 4.271 40 30 IIEBRO Cn1cc(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c2ccccc21 ZINC000585294749 569585061 /nfs/dbraw/zinc/58/50/61/569585061.db2.gz JDELIUNGQAAISM-UHFFFAOYSA-N 1 0 428.565 5.025 40 30 IIEBRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C/C(=N/O)[C@@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000245224311 568912932 /nfs/dbraw/zinc/91/29/32/568912932.db2.gz UVCZBQKGSYAGJD-BCVDAGNSSA-N 1 0 444.660 4.147 40 30 IIEBRO C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2ccccn2)C1 ZINC000072391187 518931348 /nfs/dbraw/zinc/93/13/48/518931348.db2.gz MBKUEJPRSNLYSM-MHZLTWQESA-N 1 0 426.564 4.271 40 30 IIEBRO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000013564802 520600388 /nfs/dbraw/zinc/60/03/88/520600388.db2.gz GIUAFUNRCKWFDA-FQEVSTJZSA-N 1 0 427.932 4.045 40 30 IIEBRO Cc1sc(NC(=O)C[n+]2ccccc2)c(C(=O)c2ccc(Br)cc2)c1C ZINC000035288773 526881534 /nfs/dbraw/zinc/88/15/34/526881534.db2.gz NYAAJAKONNAZCI-UHFFFAOYSA-O 1 0 430.347 4.285 40 30 IIEBRO CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C ZINC000004411137 555993633 /nfs/dbraw/zinc/99/36/33/555993633.db2.gz CLEXYFLHGFJONT-KDHCTWLOSA-N 1 0 425.613 4.181 40 30 in-vitro IIEBRO O=S(=O)(O[C@@]12CCCC[C@@H]1C[N@@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734880 556064303 /nfs/dbraw/zinc/06/43/03/556064303.db2.gz YZGDDDCSUZZKDE-SZVBFZGTSA-N 1 0 428.392 4.342 40 30 IIEBRO C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000409119381 556960826 /nfs/dbraw/zinc/96/08/26/556960826.db2.gz SDPHVVKGKLSYMU-UHFFFAOYSA-N 1 0 425.532 4.413 40 30 IIEBRO Cc1cc2c(cc1C[NH+]1CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC1)OCO2 ZINC000585295437 568633142 /nfs/dbraw/zinc/63/31/42/568633142.db2.gz ZHMVQMHUBJFVNQ-UHFFFAOYSA-N 1 0 442.523 4.212 40 30 IIEBRO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2cccnc2)C1 ZINC000019015888 568852953 /nfs/dbraw/zinc/85/29/53/568852953.db2.gz OTMNATPPHJVSHX-HHHXNRCGSA-N 1 0 426.564 4.271 40 30 IIEBRO C=CCn1ncc(C[N@H+]2CCC[C@H](c3nc(N4CCCC4)ncc3-c3cc(C)no3)C2)c1C ZINC000019122264 568853673 /nfs/dbraw/zinc/85/36/73/568853673.db2.gz OEVMPLWURYKYDV-FQEVSTJZSA-N 1 0 447.587 4.111 40 30 IIEBRO Cc1sc2ccccc2c1C[N@@H+]1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1 ZINC000251978470 569287813 /nfs/dbraw/zinc/28/78/13/569287813.db2.gz FHFPWQJBTSIQFW-CJFMBICVSA-N 1 0 448.592 4.339 40 30 IIEBRO COc1ccc(CC[NH2+][C@H]2Oc3ccc([N+](=O)[O-])cc3-c3nc(C)c(C#N)cc32)cc1OC ZINC000031795683 569457433 /nfs/dbraw/zinc/45/74/33/569457433.db2.gz XAYIXZUJZHUMCG-DEOSSOPVSA-N 1 0 446.463 4.077 40 30 IIEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC[NH+](Cc2cnn(C)c2)CC1 ZINC000257201060 556700918 /nfs/dbraw/zinc/70/09/18/556700918.db2.gz AGAKZLGEHZJUFE-UHFFFAOYSA-N 1 0 428.580 4.214 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1OC ZINC000015920391 557466633 /nfs/dbraw/zinc/46/66/33/557466633.db2.gz UXZKOVQVJNWPAN-QHCPKHFHSA-N 1 0 446.588 4.281 40 30 IIEBRO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2ccccn2)C1 ZINC000072391188 518922615 /nfs/dbraw/zinc/92/26/15/518922615.db2.gz MBKUEJPRSNLYSM-HHHXNRCGSA-N 1 0 426.564 4.271 40 30 IIEBRO COc1cc(OC)c(OC)cc1/C=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000012465823 522819233 /nfs/dbraw/zinc/81/92/33/522819233.db2.gz KTQQZIDFOMMUNZ-VEILYXNESA-N 1 0 443.547 4.434 40 30 IIEBRO O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(N3CC[NH+](Cc4ccccc4)CC3)cc1)OCO2 ZINC000013477149 527340914 /nfs/dbraw/zinc/34/09/14/527340914.db2.gz ZXHBXUDGKHTLHK-WGOQTCKBSA-N 1 0 444.491 4.396 40 30 IIEBRO COc1ccc2c(c1)[nH]c(C(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c(C)[n+]2=O ZINC000005487382 556056079 /nfs/dbraw/zinc/05/60/79/556056079.db2.gz YKVDURNTBBRXRQ-GHVJWSGMSA-N 1 0 440.455 4.312 40 30 IIEBRO O=S(=O)(O[C@@]12CCCC[C@H]1C[N@@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734885 556064275 /nfs/dbraw/zinc/06/42/75/556064275.db2.gz YZGDDDCSUZZKDE-KVSKMBFKSA-N 1 0 428.392 4.342 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000024672046 557329794 /nfs/dbraw/zinc/32/97/94/557329794.db2.gz FPJCGDHMBLMPAJ-NRFANRHFSA-N 1 0 431.533 4.172 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cc(OC)ccc1OC ZINC000015920394 557466583 /nfs/dbraw/zinc/46/65/83/557466583.db2.gz HMASQUSTAZDVMT-HSZRJFAPSA-N 1 0 446.588 4.281 40 30 IIEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CC[NH+](Cc2ccccn2)CC1 ZINC000072345247 518882209 /nfs/dbraw/zinc/88/22/09/518882209.db2.gz CVNHWWWGSWHNJQ-UHFFFAOYSA-N 1 0 426.564 4.271 40 30 IIEBRO CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)C[NH2+][C@@H]1[C@@H]2C ZINC000004411139 555993613 /nfs/dbraw/zinc/99/36/13/555993613.db2.gz CLEXYFLHGFJONT-NMQYVEQASA-N 1 0 425.613 4.181 40 30 in-vitro IIEBRO CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@@H](C)C[NH2+][C@@H]1[C@@H]2C ZINC000584578836 569285919 /nfs/dbraw/zinc/28/59/19/569285919.db2.gz CLEXYFLHGFJONT-WZJLDREPSA-N 1 0 425.613 4.181 40 30 IIEBRO COc1ccc(CC[NH2+][C@@H]2Oc3ccc([N+](=O)[O-])cc3-c3nc(C)c(C#N)cc32)cc1OC ZINC000031795678 569457413 /nfs/dbraw/zinc/45/74/13/569457413.db2.gz XAYIXZUJZHUMCG-XMMPIXPASA-N 1 0 446.463 4.077 40 30 IIEBRO N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3cccn3-c3ccccn3)n2)s1 ZINC000585293041 569583114 /nfs/dbraw/zinc/58/31/14/569583114.db2.gz CPSHLOMBBRZAMI-HXUWFJFHSA-N 1 0 427.537 4.676 40 30 IIEBRO C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OCC)c1O ZINC000057760535 519129223 /nfs/dbraw/zinc/12/92/23/519129223.db2.gz LUWQUQOKXJRIJF-NRFANRHFSA-N 1 0 446.551 4.044 40 30 IIEBRO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](C[NH2+][C@@H]3CCCC[C@@H]3Cc3ccco3)C(=O)O[C@@H]1C2 ZINC000012659949 525347153 /nfs/dbraw/zinc/34/71/53/525347153.db2.gz GXZYBCLGOGIELF-IKMFLMAVSA-N 1 0 427.585 4.498 40 30 IIEBRO O=S(=O)(O[C@]12CCCC[C@@H]1C[N@@H+]1CCCC[C@@H]1C2)c1ccc(Br)cc1 ZINC000005734883 556064188 /nfs/dbraw/zinc/06/41/88/556064188.db2.gz YZGDDDCSUZZKDE-SUMDDJOVSA-N 1 0 428.392 4.342 40 30 IIEBRO O=C1O[C@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000017313408 556675326 /nfs/dbraw/zinc/67/53/26/556675326.db2.gz YNSAYQQRWYZWMG-HLQTZPMBSA-N 1 0 434.452 4.045 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cc(OC)ccc1OC ZINC000015920393 557466675 /nfs/dbraw/zinc/46/66/75/557466675.db2.gz HMASQUSTAZDVMT-QHCPKHFHSA-N 1 0 446.588 4.281 40 30 IIEBRO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCC[N@@H+](Cc2ccccc2F)C1 ZINC000019015874 568853326 /nfs/dbraw/zinc/85/33/26/568853326.db2.gz QKYAORIAZZYVBT-HHHXNRCGSA-N 1 0 444.554 4.410 40 30 IIEBRO C=C1[C@@H]2CC[C@]3(CC[C@H]4[C@@]5(C)CCC[C@@]4(C=[N+](CCOC(C)=O)C5)[C@H]3C2)[C@H]1OC(C)=O ZINC000005857100 568804808 /nfs/dbraw/zinc/80/48/08/568804808.db2.gz ZTNZVFHXOIOAST-HTQRCUPRSA-N 1 0 428.593 4.137 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000015920397 557466638 /nfs/dbraw/zinc/46/66/38/557466638.db2.gz VQODXPUHOQVLSA-QHCPKHFHSA-N 1 0 446.588 4.368 40 30 IIEBRO C=CCc1cc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc(OC)c1OC ZINC000072392806 568783415 /nfs/dbraw/zinc/78/34/15/568783415.db2.gz RHMOCIQZNBUKPQ-UHFFFAOYSA-N 1 0 446.551 4.370 40 30 IIEBRO C#CCOc1ccc(C[NH+]2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cc1OC ZINC000012154643 568821573 /nfs/dbraw/zinc/82/15/73/568821573.db2.gz SVLRCLQOGCGTMY-UHFFFAOYSA-N 1 0 447.583 4.009 40 30 IIEBRO C=C1[NH+]=C(SCc2ccccc2C#N)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408991951 569286652 /nfs/dbraw/zinc/28/66/52/569286652.db2.gz RSYLJTFYCZEBQP-JOCHJYFZSA-N 1 0 434.565 4.395 40 30 IIEBRO CC[NH+](CC)CCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 ZINC000002573101 569409893 /nfs/dbraw/zinc/40/98/93/569409893.db2.gz JMDHZEGTCLCAMJ-UHFFFAOYSA-N 1 0 444.329 4.021 40 30 IIEBRO C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000004237328 291381767 /nfs/dbraw/zinc/38/17/67/291381767.db2.gz XYXTUMZCAQKLJP-LADGPHEKSA-N 1 0 438.575 4.068 40 30 biogenic,in-vitro IIEBRO N#Cc1ccc(Nc2nc([C@H]3CCC[N@H+](Cc4cnn(C5CCCC5)c4)C3)cs2)cn1 ZINC000585294389 569583044 /nfs/dbraw/zinc/58/30/44/569583044.db2.gz DNZFOBLWOXCAHN-SFHVURJKSA-N 1 0 433.585 4.845 40 30 IIEBRO Cc1ccc(SCc2cc(=O)[nH]c(NC(=[NH2+])Nc3ccccc3C(F)(F)F)n2)cc1 ZINC000013634101 556540204 /nfs/dbraw/zinc/54/02/04/556540204.db2.gz CXOHENCTKHQBTD-UHFFFAOYSA-N 1 0 433.459 4.448 40 30 IIEBRO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](CCOCc3ccccc3)CC2)n1 ZINC000585295135 568632677 /nfs/dbraw/zinc/63/26/77/568632677.db2.gz MUUSJNVXLWFIJI-UHFFFAOYSA-N 1 0 428.540 4.192 40 30 IIEBRO C#CCOc1cccc(C[N@@H+]2CC=CC[C@@]3(C(=O)NCc4ccc(F)cc4)CCC[C@@H]23)c1 ZINC000019014264 568852727 /nfs/dbraw/zinc/85/27/27/568852727.db2.gz WAQZZSAQLIRXIK-XNMGPUDCSA-N 1 0 432.539 4.455 40 30 IIEBRO COc1ccc2[nH]c(C[NH+]3CCC(c4csc(Nc5ccc(C#N)nc5)n4)CC3)cc2c1 ZINC000585295300 569584685 /nfs/dbraw/zinc/58/46/85/569584685.db2.gz TZYDYSFYZKWAKQ-UHFFFAOYSA-N 1 0 444.564 5.023 40 30 IIEBRO C=CCOc1c(Br)cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000016195400 557470862 /nfs/dbraw/zinc/47/08/62/557470862.db2.gz VNXQLJABBGROEN-UHFFFAOYSA-N 1 0 436.306 4.132 40 30 IIEBRO C=C1[NH+]=C(SCc2ccccc2C#N)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408991953 569286681 /nfs/dbraw/zinc/28/66/81/569286681.db2.gz RSYLJTFYCZEBQP-QFIPXVFZSA-N 1 0 434.565 4.395 40 30 IIEBRO C=CCOc1c(Cl)cc(C[NH2+]CCCSc2nnnn2-c2ccccc2)cc1OC ZINC000022108403 519004112 /nfs/dbraw/zinc/00/41/12/519004112.db2.gz PFSPYTRPTBIRHH-UHFFFAOYSA-N 1 0 445.976 4.161 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000015920395 557466682 /nfs/dbraw/zinc/46/66/82/557466682.db2.gz PYMKFFVXAQAATB-QFIPXVFZSA-N 1 0 444.572 4.050 40 30 IIEBRO N#Cc1ccc(NC[C@H]2CC[C@@]3(COCC[N@H+](Cc4ccc(-c5ccccc5)o4)C3)O2)nc1 ZINC000306144295 569286665 /nfs/dbraw/zinc/28/66/65/569286665.db2.gz ZBSZSEXLBHUIQD-ATIYNZHBSA-N 1 0 444.535 4.075 40 30 IIEBRO O=C1O[C@@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000061965928 527099413 /nfs/dbraw/zinc/09/94/13/527099413.db2.gz YNSAYQQRWYZWMG-UQQIOGDDSA-N 1 0 434.452 4.045 40 30 IIEBRO CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCc1ccco1 ZINC000008686926 556844999 /nfs/dbraw/zinc/84/49/99/556844999.db2.gz FUVVRXPNGKXAFR-UHFFFAOYSA-N 1 0 426.586 4.472 40 30 IIEBRO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](Cc3cnn(C4CCCC4)c3)CC2)n1 ZINC000585295154 557271116 /nfs/dbraw/zinc/27/11/16/557271116.db2.gz NFEZQBABJXDOKG-UHFFFAOYSA-N 1 0 442.571 4.487 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1OC ZINC000015920392 557466593 /nfs/dbraw/zinc/46/65/93/557466593.db2.gz UXZKOVQVJNWPAN-HSZRJFAPSA-N 1 0 446.588 4.281 40 30 IIEBRO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000013564803 520601863 /nfs/dbraw/zinc/60/18/63/520601863.db2.gz GIUAFUNRCKWFDA-HXUWFJFHSA-N 1 0 427.932 4.045 40 30 IIEBRO O=C1O[C@@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000061965926 527099298 /nfs/dbraw/zinc/09/92/98/527099298.db2.gz YNSAYQQRWYZWMG-JWRUUXOFSA-N 1 0 434.452 4.045 40 30 IIEBRO N#Cc1ccc(Nc2nc(C3CC[NH+](Cc4cnn(C5CCCC5)c4)CC3)cs2)cn1 ZINC000585295323 569583083 /nfs/dbraw/zinc/58/30/83/569583083.db2.gz UZJWJVKGJAIKBI-UHFFFAOYSA-N 1 0 433.585 4.845 40 30 IIEBRO C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc(OCC)c1O ZINC000057760539 519129774 /nfs/dbraw/zinc/12/97/74/519129774.db2.gz LUWQUQOKXJRIJF-OAQYLSRUSA-N 1 0 446.551 4.044 40 30 IIEBRO COc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c(OC)c1OC ZINC000012467310 523458329 /nfs/dbraw/zinc/45/83/29/523458329.db2.gz GAUJCOLPOQBZTH-VEILYXNESA-N 1 0 443.547 4.434 40 30 IIEBRO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+][C@@H]1CCCC[C@H]1Cc1ccco1 ZINC000217396173 557168962 /nfs/dbraw/zinc/16/89/62/557168962.db2.gz GXZYBCLGOGIELF-QDLWPRQBSA-N 1 0 427.585 4.498 40 30 IIEBRO C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@H+](Cc2ccncc2)C1 ZINC000019015896 568852761 /nfs/dbraw/zinc/85/27/61/568852761.db2.gz WPTXKLPPPPSRLV-HHHXNRCGSA-N 1 0 426.564 4.271 40 30 IIEBRO C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CC[NH+](Cc2ccncc2)CC1 ZINC000257324160 568922138 /nfs/dbraw/zinc/92/21/38/568922138.db2.gz WNLVYOFGWUCAFM-UHFFFAOYSA-N 1 0 426.564 4.271 40 30 IIEBRO N#Cc1ccc(Nc2nc([C@@H]3CCC[N@H+](Cc4cnn(C5CCCC5)c4)C3)cs2)cn1 ZINC000585294385 569583100 /nfs/dbraw/zinc/58/31/00/569583100.db2.gz DNZFOBLWOXCAHN-GOSISDBHSA-N 1 0 433.585 4.845 40 30 IIEBRO Cn1cc(C[N@@H+]2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c2ccccc21 ZINC000585295412 569585024 /nfs/dbraw/zinc/58/50/24/569585024.db2.gz YMRIUKIRSLGTAL-QGZVFWFLSA-N 1 0 428.565 5.025 40 30 IIEBRO COc1ccc2c(c1)[nH]c(C(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c(C)[n+]2=O ZINC000104236664 525550919 /nfs/dbraw/zinc/55/09/19/525550919.db2.gz YKVDURNTBBRXRQ-FCQUAONHSA-N 1 0 440.455 4.312 40 30 IIEBRO COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1)[N+](C)(Cc1ccccc1)CC3)OCO2 ZINC000001834331 521891005 /nfs/dbraw/zinc/89/10/05/521891005.db2.gz JOXWNWICYQEYLB-YFIOFSHDSA-O 1 0 431.512 4.307 40 30 IIEBRO O=C1O[C@H](C[NH+](Cc2ccccc2)Cc2ccccc2)CN1/N=C\c1ccc([N+](=O)[O-])o1 ZINC000061965924 527100545 /nfs/dbraw/zinc/10/05/45/527100545.db2.gz YNSAYQQRWYZWMG-FKYOTISTSA-N 1 0 434.452 4.045 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000024672080 557328253 /nfs/dbraw/zinc/32/82/53/557328253.db2.gz ZGTXLVOCJPYKRH-OAQYLSRUSA-N 1 0 431.533 4.172 40 30 IIEBRO C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCC[N@H+](Cc2ccncc2)C1 ZINC000019015900 568853532 /nfs/dbraw/zinc/85/35/32/568853532.db2.gz BQDACKSNSAQGOF-HHHXNRCGSA-N 1 0 426.564 4.271 40 30 IIEBRO Cn1cc(C[N@@H+]2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c2ccccc21 ZINC000585295411 569585050 /nfs/dbraw/zinc/58/50/50/569585050.db2.gz YMRIUKIRSLGTAL-KRWDZBQOSA-N 1 0 428.565 5.025 40 30 IIEBRO C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+][C@H]1CCCC[C@H]1Cc1ccco1 ZINC000217396240 557168933 /nfs/dbraw/zinc/16/89/33/557168933.db2.gz GXZYBCLGOGIELF-FNNAARRDSA-N 1 0 427.585 4.498 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000024672053 557329703 /nfs/dbraw/zinc/32/97/03/557329703.db2.gz FPJCGDHMBLMPAJ-OAQYLSRUSA-N 1 0 431.533 4.172 40 30 IIEBRO [NH3+]C[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100237422 557384703 /nfs/dbraw/zinc/38/47/03/557384703.db2.gz JPAVGZWMFGAFCC-VKHMYHEASA-N 1 0 443.150 4.070 40 30 IIEBRO Cc1cc(C(F)(F)F)n2nc([C@@H]3CC[N@H+](Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1 ZINC000019117083 568853509 /nfs/dbraw/zinc/85/35/09/568853509.db2.gz VFVPUVJHZZKDQR-LJQANCHMSA-N 1 0 442.485 4.168 40 30 IIEBRO C=C(C)Cn1nc(C)c(-c2cc(C(=O)NC3(C[NH+]4CCCCC4)CCCCC3)[nH]n2)c1C ZINC000019578003 568854672 /nfs/dbraw/zinc/85/46/72/568854672.db2.gz TTXGPVSAIPXVKU-UHFFFAOYSA-N 1 0 438.620 4.385 40 30 IIEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CC[NH+](Cc2cnn(C)c2)CC1 ZINC000257328597 568922140 /nfs/dbraw/zinc/92/21/40/568922140.db2.gz XGJAMUAVFQKQEX-UHFFFAOYSA-N 1 0 434.609 4.276 40 30 IIEBRO CCCCCCCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@H]([C@@H]3[C@@H]5O)[C@H](CC)[C@H]2O ZINC000070691616 520047586 /nfs/dbraw/zinc/04/75/86/520047586.db2.gz PTQQAVJCCKDSHB-NCGMDWTCSA-N 1 0 439.664 4.430 40 30 IIEBRO COc1ccc(/C=C/C(=O)c2ccccc2)cc1C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000008740062 556206306 /nfs/dbraw/zinc/20/63/06/556206306.db2.gz FLXGHFQBYWTLAK-HRQOKUPJSA-N 1 0 440.543 4.372 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000015920390 557466665 /nfs/dbraw/zinc/46/66/65/557466665.db2.gz UZECQUZMELYXEC-HSZRJFAPSA-N 1 0 446.588 4.281 40 30 IIEBRO C=CCc1cc(C[NH+]2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)cc(OC)c1O ZINC000072392868 568783381 /nfs/dbraw/zinc/78/33/81/568783381.db2.gz XJQHAYOHVMBVIA-UHFFFAOYSA-N 1 0 432.524 4.067 40 30 IIEBRO N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3cccn3-c3ccccn3)n2)s1 ZINC000585293040 569583057 /nfs/dbraw/zinc/58/30/57/569583057.db2.gz CPSHLOMBBRZAMI-FQEVSTJZSA-N 1 0 427.537 4.676 40 30 IIEBRO CC[NH+](CC)CC(C)(C)CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585294745 569583896 /nfs/dbraw/zinc/58/38/96/569583896.db2.gz IZHWFABZJMFPSN-UHFFFAOYSA-N 1 0 426.634 4.701 40 30 IIEBRO COc1cc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1O ZINC000012466307 522003877 /nfs/dbraw/zinc/00/38/77/522003877.db2.gz OXPFORPTVXTJSC-PKAZHMFMSA-N 1 0 429.520 4.131 40 30 IIEBRO CCCC[NH+](CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000024672060 557329779 /nfs/dbraw/zinc/32/97/79/557329779.db2.gz TXHXPJZFSQPADV-NRFANRHFSA-N 1 0 431.533 4.172 40 30 IIEBRO C=C1[C@@H]2CC[C@]3(CC[C@@H]4[C@@]5(C=[N+](CCOC(C)=O)C[C@@]4(C)CCC5)[C@H]3C2)[C@H]1OC(C)=O ZINC000005857102 568804740 /nfs/dbraw/zinc/80/47/40/568804740.db2.gz ZTNZVFHXOIOAST-LXQFABNRSA-N 1 0 428.593 4.137 40 30 IIEBRO C[N@@H+]1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1 ZINC000253495653 556697991 /nfs/dbraw/zinc/69/79/91/556697991.db2.gz MPFKWZDOHQBWFL-QGPBITLVSA-N 1 0 441.531 4.418 40 30 IIEBRO [NH3+]C[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100237426 557384691 /nfs/dbraw/zinc/38/46/91/557384691.db2.gz JPAVGZWMFGAFCC-GSVOUGTGSA-N 1 0 443.150 4.070 40 30 IIEBRO C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCC[N@H+](Cc2ccccn2)C1 ZINC000019015878 568852975 /nfs/dbraw/zinc/85/29/75/568852975.db2.gz YTEQPBAPSFCRKD-MHZLTWQESA-N 1 0 426.564 4.271 40 30 IIEBRO COc1ccc(-n2ncc3c2C[C@@H]2CC[C@H]3[N@@H+]2Cc2ccc(C#CC(C)(C)O)cc2)cc1 ZINC000019080851 568853182 /nfs/dbraw/zinc/85/31/82/568853182.db2.gz BORSODNJDBETNI-WIOPSUGQSA-N 1 0 427.548 4.265 40 30 IIEBRO COc1ccc(/C=C\C(=O)c2c(OC)c3ccoc3c(OC)c2OCC[NH+](C)C)cc1 ZINC000111357661 569262512 /nfs/dbraw/zinc/26/25/12/569262512.db2.gz WKEFCGWXBSXUOD-FLIBITNWSA-N 1 0 425.481 4.295 40 30 IIEBRO C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH+](Cc2ccncc2)CC1 ZINC000257203928 568921908 /nfs/dbraw/zinc/92/19/08/568921908.db2.gz ASFQDUQJWBXCEI-UHFFFAOYSA-N 1 0 426.564 4.271 40 30 IIEBRO