smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(N=Nc1cccc(C(F)(F)F)c1)=C(CC)[NH2+]Nc1cccc(C(F)(F)F)c1 ZINC000012659603 521066647 /nfs/dbraw/zinc/06/66/47/521066647.db2.gz NMJGTMPKXBHQCK-YAGSLNJISA-N 1 2 430.396 6.780 40 30 IKEBLO Cc1cccc(/N=C2/Sc3nc4cc(C)c(C)cc4cc3CN2CC[NH+]2CCOCC2)c1 ZINC000013562181 524154852 /nfs/dbraw/zinc/15/48/52/524154852.db2.gz NYSVQHZAZUFJAQ-CYYJNZCTSA-N 1 2 446.620 5.088 40 30 IKEBLO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)c2ccccc2I)cc1 ZINC000095101200 525968045 /nfs/dbraw/zinc/96/80/45/525968045.db2.gz QQAJDRNOMIRYRC-UHFFFAOYSA-N 1 2 426.301 6.098 40 30 IKEBLO C(=N/CC/[NH+]=C/c1cc2c(c3ccccc13)CCCC2)\c1cc2c(c3ccccc13)CCCC2 ZINC000018038374 556682201 /nfs/dbraw/zinc/68/22/01/556682201.db2.gz VWIPOQXEVCQEGP-WXGDAXOSSA-N 1 2 444.622 7.289 40 30 IKEBLO Cc1cc(C)c(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)c(C)c1 ZINC000408959573 556899545 /nfs/dbraw/zinc/89/95/45/556899545.db2.gz BFCLETKQVPGZST-MLSYBWHESA-N 1 2 444.604 5.702 40 30 IKEBLO COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)S2)cc1 ZINC000408962111 556901414 /nfs/dbraw/zinc/90/14/14/556901414.db2.gz PZFDRUBEVYWVQP-HZHRSRAPSA-N 1 2 446.576 5.060 40 30 IKEBLO Cc1cccc(C)c1N=C1S/C(=C\c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N1C ZINC000408962483 556901450 /nfs/dbraw/zinc/90/14/50/556901450.db2.gz YNVIPADKVAWUSV-JUQJSGDGSA-N 1 2 430.577 5.394 40 30 IKEBLO N#Cc1c(NC(=O)C[N@@H+]2CCc3ccccc3C2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408554371 557037040 /nfs/dbraw/zinc/03/70/40/557037040.db2.gz DMKVMSAJTYPARJ-UHFFFAOYSA-N 1 2 433.511 5.482 40 30 IKEBLO N#Cc1c(NC(=O)C[N@H+]2CCc3ccccc3C2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408554371 557037041 /nfs/dbraw/zinc/03/70/41/557037041.db2.gz DMKVMSAJTYPARJ-UHFFFAOYSA-N 1 2 433.511 5.482 40 30 IKEBLO CC(C)[NH+]=C1/C(=C\c2ccc(C(C)(C)C)cc2)COC/C1=C\c1ccc(C(C)(C)C)cc1 ZINC000008295276 557261287 /nfs/dbraw/zinc/26/12/87/557261287.db2.gz RQWWQPUHZZORSE-AMSRHJAZSA-N 1 2 429.648 7.628 40 30 IKEBLO COc1ccc2[nH]c(C[N@@H+]3CCCC[C@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585293917 568632541 /nfs/dbraw/zinc/63/25/41/568632541.db2.gz BTOSFIFJWBBMJN-QFIPXVFZSA-N 1 2 444.564 5.370 40 30 IKEBLO COc1ccc2[nH]c(C[N@H+]3CCCC[C@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585293917 568632544 /nfs/dbraw/zinc/63/25/44/568632544.db2.gz BTOSFIFJWBBMJN-QFIPXVFZSA-N 1 2 444.564 5.370 40 30 IKEBLO Cn1cc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2cc(F)ccc21 ZINC000585294406 568632580 /nfs/dbraw/zinc/63/25/80/568632580.db2.gz DZHXVAYLCUYSJD-JOCHJYFZSA-N 1 2 446.555 5.511 40 30 IKEBLO Cn1cc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2cc(F)ccc21 ZINC000585294406 568632584 /nfs/dbraw/zinc/63/25/84/568632584.db2.gz DZHXVAYLCUYSJD-JOCHJYFZSA-N 1 2 446.555 5.511 40 30 IKEBLO CC(C)Cc1ccc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294048 568632685 /nfs/dbraw/zinc/63/26/85/568632685.db2.gz DITPBXTWNOTEAK-NRFANRHFSA-N 1 2 437.638 6.141 40 30 IKEBLO CC(C)Cc1ccc(C[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294048 568632686 /nfs/dbraw/zinc/63/26/86/568632686.db2.gz DITPBXTWNOTEAK-NRFANRHFSA-N 1 2 437.638 6.141 40 30 IKEBLO CCCC/[NH+]=C1/Sc2nc3cc(C)cc(C)c3cc2CN1Cc1ccc2c(c1)OCO2 ZINC000012880009 519887166 /nfs/dbraw/zinc/88/71/66/519887166.db2.gz KMKFFEGEMGYMAP-OCEACIFDSA-N 1 2 433.577 5.844 40 30 IKEBLO Cc1cc2cc3c(nc2cc1C)S/C(=[NH+]/C1CCCC1)N(Cc1ccc2c(c1)OCO2)C3 ZINC000013562192 525648479 /nfs/dbraw/zinc/64/84/79/525648479.db2.gz PPKKKIHENCJCAG-CYYJNZCTSA-N 1 2 445.588 5.987 40 30 IKEBLO N#Cc1c2c(sc1/N=C/c1cc(Cl)cc(Cl)c1O)C[N@H+](Cc1ccccc1)CC2 ZINC000012364100 526532744 /nfs/dbraw/zinc/53/27/44/526532744.db2.gz HOPHACXAULVFIX-KBKYJPHKSA-N 1 2 442.371 5.941 40 30 IKEBLO N#Cc1c2c(sc1/N=C/c1cc(Cl)cc(Cl)c1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000012364100 526532747 /nfs/dbraw/zinc/53/27/47/526532747.db2.gz HOPHACXAULVFIX-KBKYJPHKSA-N 1 2 442.371 5.941 40 30 IKEBLO Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c[nH+]1 ZINC000068568560 527474859 /nfs/dbraw/zinc/47/48/59/527474859.db2.gz KTMOUHFWZYLLQT-UHFFFAOYSA-N 1 2 428.604 5.128 40 30 IKEBLO CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(OC)cc1 ZINC000408962272 556565026 /nfs/dbraw/zinc/56/50/26/556565026.db2.gz XWZAIDFIEOTRCQ-CMEWOCMCSA-N 1 2 446.576 5.176 40 30 IKEBLO COc1ccc(NC(=CC=[NH+]c2ccc(OC)cc2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000016216888 556592145 /nfs/dbraw/zinc/59/21/45/556592145.db2.gz PTCCZEJMFFWAMS-OHQCDDMMSA-N 1 2 427.331 6.866 40 30 IKEBLO Clc1ccc(NC(=CC=[NH+]c2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)cc1 ZINC000016401975 556606028 /nfs/dbraw/zinc/60/60/28/556606028.db2.gz MEDBKPAFNMCXLE-KCWIKEJLSA-N 1 2 436.169 8.156 40 30 IKEBLO c1ccc(/[NH+]=C2\c3ccccc3C(c3ccccc3)(c3ccccc3)N2c2ccccc2)cc1 ZINC000016477916 556611009 /nfs/dbraw/zinc/61/10/09/556611009.db2.gz ZNQUXGMLZVYFCW-QOSDPKFLSA-N 1 2 436.558 7.577 40 30 IKEBLO CCCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccccc1 ZINC000408960073 556900074 /nfs/dbraw/zinc/90/00/74/556900074.db2.gz JAHGHGCFRCQLOU-VDJURDQESA-N 1 2 444.604 5.947 40 30 IKEBLO Cc1cc(/C=C2/SC(=Nc3ccc(C)c(C)c3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740324 557149015 /nfs/dbraw/zinc/14/90/15/557149015.db2.gz KBXFHURNQUXBSD-BUVRLJJBSA-N 1 2 444.604 5.669 40 30 IKEBLO Cc1cc(/C=N/c2cccc(I)c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740741 557149051 /nfs/dbraw/zinc/14/90/51/557149051.db2.gz MAODKTHCZBAICC-OEAKJJBVSA-N 1 2 443.332 5.515 40 30 IKEBLO Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000025388237 557376346 /nfs/dbraw/zinc/37/63/46/557376346.db2.gz LGLHJTZKWYZCRJ-OPEKNORGSA-N 1 2 430.726 6.135 40 30 IKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=CC(C)(C)N2C(C)C ZINC000223500984 557479684 /nfs/dbraw/zinc/47/96/84/557479684.db2.gz BQGMLCBEZSUTCO-ZMOGYAJESA-N 1 2 437.500 5.668 40 30 IKEBLO C=CCn1c(=S)n(C[NH+](Cc2ccccc2)Cc2ccccc2)nc1-c1ccccc1 ZINC000059484580 557825496 /nfs/dbraw/zinc/82/54/96/557825496.db2.gz DFRKMCWPCNANKX-UHFFFAOYSA-N 1 2 426.589 5.927 40 30 IKEBLO N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@@H]3CCCC[C@]31[NH+]=2 ZINC000102674517 568887874 /nfs/dbraw/zinc/88/78/74/568887874.db2.gz OTRFRNNIWWWYJW-BRWNIOCJSA-N 1 2 440.550 5.049 40 30 IKEBLO C=CCn1c2scc(-c3ccccc3)c2c(=O)nc1SCc1cn2ccccc2[nH+]1 ZINC000000944196 519274400 /nfs/dbraw/zinc/27/44/00/519274400.db2.gz ZDENLFJAHRNANI-UHFFFAOYSA-N 1 2 430.558 5.251 40 30 IKEBLO CCCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccccc1Cl)OCO4 ZINC000013511180 519887347 /nfs/dbraw/zinc/88/73/47/519887347.db2.gz GJNPRJQSYFMDIM-BZZOAKBMSA-N 1 2 439.968 5.881 40 30 IKEBLO CCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cc[nH+]cc3)cc2)cc1 ZINC000059663765 520064371 /nfs/dbraw/zinc/06/43/71/520064371.db2.gz QKYMAMWWRUCVRA-UHFFFAOYSA-N 1 2 433.504 5.869 40 30 IKEBLO Cc1ccc2nc3c(cc2c1)CN(Cc1cccs1)/C(=[NH+]\CCc1ccccc1)S3 ZINC000013511093 526257017 /nfs/dbraw/zinc/25/70/17/526257017.db2.gz RTMSJDWWPKHAOO-OCEACIFDSA-N 1 2 429.614 6.311 40 30 IKEBLO Cc1ccc(/N=C(\c2ccccc2)[C@@H]2SC(=[NH2+])N(c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000034868430 556584588 /nfs/dbraw/zinc/58/45/88/556584588.db2.gz BJWFNANIWVLDLW-SDZCBURDSA-N 1 2 447.607 7.414 40 30 IKEBLO COc1ccc2[nH+]c(C=Cc3ccccc3)cc(NN=Cc3c(O)ccc4ccccc43)c2c1 ZINC000016227745 556593331 /nfs/dbraw/zinc/59/33/31/556593331.db2.gz ZSJJEMZWZZGXEN-PNVNKOADSA-N 1 2 445.522 6.719 40 30 IKEBLO Cc1ccc(/N=C(\c2ccccc2)[C@H]2SC(=[NH2+])N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000016291574 556597946 /nfs/dbraw/zinc/59/79/46/556597946.db2.gz BJWFNANIWVLDLW-KVSQZIOXSA-N 1 2 447.607 7.414 40 30 IKEBLO COC1=CC(=[NH+]Nc2cccc(Cl)c2)C=C(C=Nc2cc(C(C)(C)C)ccc2O)C1=O ZINC000006075313 556828136 /nfs/dbraw/zinc/82/81/36/556828136.db2.gz XAFRXOBCIAAZJP-CULPDNDYSA-N 1 2 437.927 7.223 40 30 IKEBLO Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)S1 ZINC000408955593 556899273 /nfs/dbraw/zinc/89/92/73/556899273.db2.gz XUQAODJDNZSDKS-STZFKDTASA-N 1 2 436.968 5.397 40 30 IKEBLO Cc1cc(C)cc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)c1 ZINC000408959799 556899724 /nfs/dbraw/zinc/89/97/24/556899724.db2.gz GBRWBJOIFKJPQZ-ZYITZIQLSA-N 1 2 430.577 5.394 40 30 IKEBLO Cc1cc(C=NC2C=C[C@@H]3C(=O)c4ccccc4C(=O)C3=C2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740700 557149006 /nfs/dbraw/zinc/14/90/06/557149006.db2.gz LUTAOULZXCBFKV-KZAQHKBISA-N 1 2 449.554 5.344 40 30 IKEBLO Cc1cc(C=NC2C=C[C@H]3C(=O)c4ccccc4C(=O)C3=C2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740702 557149164 /nfs/dbraw/zinc/14/91/64/557149164.db2.gz LUTAOULZXCBFKV-PFSUJMEBSA-N 1 2 449.554 5.344 40 30 IKEBLO CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)S2)cc1 ZINC000408763491 557180079 /nfs/dbraw/zinc/18/00/79/557180079.db2.gz PGURZVUXZVGASU-JLPGSUDCSA-N 1 2 444.604 5.614 40 30 IKEBLO CCc1ccc2oc(-c3cc(/[NH+]=C\C=C\c4ccc(Br)cc4)ccc3O)nc2c1 ZINC000103302562 557314696 /nfs/dbraw/zinc/31/46/96/557314696.db2.gz WYCAJGGUYHLPFJ-UTIYYKKGSA-N 1 2 447.332 6.941 40 30 IKEBLO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@@H+]3Cc3cnn(C4CCCC4)c3)cs2)c1 ZINC000585295359 568632369 /nfs/dbraw/zinc/63/23/69/568632369.db2.gz WNJKDOLRBZKQEG-OAQYLSRUSA-N 1 2 433.585 5.192 40 30 IKEBLO N#Cc1ccnc(Nc2nc([C@H]3CCCC[N@H+]3Cc3cnn(C4CCCC4)c3)cs2)c1 ZINC000585295359 568632370 /nfs/dbraw/zinc/63/23/70/568632370.db2.gz WNJKDOLRBZKQEG-OAQYLSRUSA-N 1 2 433.585 5.192 40 30 IKEBLO CCO[P@@](=O)(C#CC(C)(C)C)[C@@H]([NH2+]Cc1ccccc1)c1ccc(Br)cc1 ZINC000016688011 568829987 /nfs/dbraw/zinc/82/99/87/568829987.db2.gz PUUDWNUNBVTUBV-ZBLYBZFDSA-N 1 2 448.341 6.559 40 30 IKEBLO CCO[P@@](=O)(C#CC(C)(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)cc1 ZINC000016688013 568830081 /nfs/dbraw/zinc/83/00/81/568830081.db2.gz PUUDWNUNBVTUBV-IDISGSTGSA-N 1 2 448.341 6.559 40 30 IKEBLO CC[NH+](CC)c1ccc(NN=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 ZINC000238924262 569137831 /nfs/dbraw/zinc/13/78/31/569137831.db2.gz RMWZSBQMRHAPTC-UHFFFAOYSA-N 1 2 443.532 5.102 40 30 IKEBLO C[N@@H+]1CCc2c(c(C#N)c(OCc3ccccc3Br)nc2-c2cccs2)C1 ZINC000020459387 523995904 /nfs/dbraw/zinc/99/59/04/523995904.db2.gz VYIHAWYTODADHU-UHFFFAOYSA-N 1 2 440.366 5.011 40 30 IKEBLO C[N@H+]1CCc2c(c(C#N)c(OCc3ccccc3Br)nc2-c2cccs2)C1 ZINC000020459387 523995909 /nfs/dbraw/zinc/99/59/09/523995909.db2.gz VYIHAWYTODADHU-UHFFFAOYSA-N 1 2 440.366 5.011 40 30 IKEBLO O=C(CCCC(=O)O/C(NC1CCCCC1)=[NH+]/C1CCCCC1)OCc1ccccc1 ZINC000006864204 556107193 /nfs/dbraw/zinc/10/71/93/556107193.db2.gz VFDBQYUIDOZQED-UHFFFAOYSA-N 1 2 428.573 5.054 40 30 in-vitro IKEBLO CC1=[NH+]c2cc(Cl)c(Cl)cc2N(C)/C1=C/C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000031759898 556526181 /nfs/dbraw/zinc/52/61/81/556526181.db2.gz XKFQSLPTTUGNBQ-REZTVBANSA-N 1 2 431.706 5.992 40 30 IKEBLO Clc1cccc(NC(=CC=[NH+]c2cccc(Cl)c2)c2ccc(Br)cc2)c1 ZINC000016398866 556605034 /nfs/dbraw/zinc/60/50/34/556605034.db2.gz DMNSYNPOOVHBLO-GVYGDHJUSA-N 1 2 446.175 7.611 40 30 IKEBLO CCOCCC/[NH+]=C1/Sc2nc3cc(C)cc(C)c3cc2CN1C1CCC(C)CC1 ZINC000004926882 556825883 /nfs/dbraw/zinc/82/58/83/556825883.db2.gz NJLDBEVLZMDWBY-OCEACIFDSA-N 1 2 425.642 6.121 40 30 IKEBLO CCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccccc1 ZINC000408959528 556899521 /nfs/dbraw/zinc/89/95/21/556899521.db2.gz AKVVPWZYEUBBSE-YJMOJNCUSA-N 1 2 430.577 5.557 40 30 IKEBLO Cc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409102200 556956305 /nfs/dbraw/zinc/95/63/05/556956305.db2.gz VFMFKQCSOCDHHF-LGJNPRDNSA-N 1 2 445.445 5.533 40 30 IKEBLO Cc1cc(/C=C2/SC(=Nc3cccc(C)c3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740579 557149039 /nfs/dbraw/zinc/14/90/39/557149039.db2.gz LPMLSJCIXMALLF-HZHRSRAPSA-N 1 2 430.577 5.360 40 30 IKEBLO Cc1cc(C=NC2C=C[C@@H]3C(=O)c4ccccc4C(=O)C3=C2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740704 557149082 /nfs/dbraw/zinc/14/90/82/557149082.db2.gz LUTAOULZXCBFKV-YIKDSHDTSA-N 1 2 449.554 5.344 40 30 IKEBLO Cn1cc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2cc(F)ccc21 ZINC000585294408 568632486 /nfs/dbraw/zinc/63/24/86/568632486.db2.gz DZHXVAYLCUYSJD-QFIPXVFZSA-N 1 2 446.555 5.511 40 30 IKEBLO Cn1cc(C[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c2cc(F)ccc21 ZINC000585294408 568632490 /nfs/dbraw/zinc/63/24/90/568632490.db2.gz DZHXVAYLCUYSJD-QFIPXVFZSA-N 1 2 446.555 5.511 40 30 IKEBLO CCCCc1ccc(C[N@@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294746 568632950 /nfs/dbraw/zinc/63/29/50/568632950.db2.gz JADLJFPTRLNCAD-NRFANRHFSA-N 1 2 437.638 6.285 40 30 IKEBLO CCCCc1ccc(C[N@H+]2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294746 568632952 /nfs/dbraw/zinc/63/29/52/568632952.db2.gz JADLJFPTRLNCAD-NRFANRHFSA-N 1 2 437.638 6.285 40 30 IKEBLO CCCC/[NH+]=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccc(OC)cc1)OCO4 ZINC000013511155 519887304 /nfs/dbraw/zinc/88/73/04/519887304.db2.gz XHSXYDQNMFBYDI-IZHYLOQSSA-N 1 2 435.549 5.236 40 30 IKEBLO Cc1cccc(/N=C2/Sc3nc4c(ccc(C)c4C)cc3CN2CC[NH+]2CCOCC2)c1 ZINC000057713020 524155398 /nfs/dbraw/zinc/15/53/98/524155398.db2.gz FRJAILGXXXSCHA-CYYJNZCTSA-N 1 2 446.620 5.088 40 30 IKEBLO CC(C)(C)N=C(CC(Nc1ccccc1Cl)=[NH+]C(C)(C)C)Nc1ccccc1Cl ZINC000001572375 555703750 /nfs/dbraw/zinc/70/37/50/555703750.db2.gz NPMDAAOSLJNVCN-UHFFFAOYSA-N 1 2 433.427 7.111 40 30 IKEBLO C(=C\c1ccccc1)\C=N/c1ccc(CCc2ccc(/[NH+]=C\C=C/c3ccccc3)cc2)cc1 ZINC000005124701 556033238 /nfs/dbraw/zinc/03/32/38/556033238.db2.gz VYZDRRDDEMEWKP-HIYOQMGYSA-N 1 2 440.590 8.303 40 30 IKEBLO CCOc1ccc(NC=C(C=[NH+]c2ccc(OCC)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010059079 556323678 /nfs/dbraw/zinc/32/36/78/556323678.db2.gz FSEDIKOTDROGPS-RSYXTFCQSA-N 1 2 431.492 6.248 40 30 IKEBLO COc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OCc1ccccc1 ZINC000013633104 556539829 /nfs/dbraw/zinc/53/98/29/556539829.db2.gz VNDRUXQCBKDZQX-VEILYXNESA-N 1 2 449.982 5.079 40 30 IKEBLO CCOc1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)cc1 ZINC000408959596 556562653 /nfs/dbraw/zinc/56/26/53/556562653.db2.gz BRNPLXYQJBHBKX-CMEWOCMCSA-N 1 2 446.576 5.176 40 30 IKEBLO Cc1ccc(/N=C(\c2ccccc2)[C@H]2SC(=[NH2+])N(c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000034868429 556584701 /nfs/dbraw/zinc/58/47/01/556584701.db2.gz BJWFNANIWVLDLW-XEBRLWDQSA-N 1 2 447.607 7.414 40 30 IKEBLO Cc1cc(/C=[NH+]/Cc2ccccc2)c(C)n1-c1ccc(I)c(C)c1 ZINC000408777081 556850493 /nfs/dbraw/zinc/85/04/93/556850493.db2.gz VIBBXFUJQMRAAT-OEAKJJBVSA-N 1 2 428.317 5.626 40 30 IKEBLO Cc1cc(/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)ccc1I ZINC000101743349 557125904 /nfs/dbraw/zinc/12/59/04/557125904.db2.gz ADXKROZPYUNPKI-HMAPJEAMSA-N 1 2 429.305 5.207 40 30 IKEBLO Cc1cc(/C=N/c2ccc(I)cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408742072 557150031 /nfs/dbraw/zinc/15/00/31/557150031.db2.gz USEKATFJHHDZQG-OEAKJJBVSA-N 1 2 443.332 5.515 40 30 IKEBLO COc1ccc2[nH]c(C[N@@H+]3CCCC[C@@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585293914 568632595 /nfs/dbraw/zinc/63/25/95/568632595.db2.gz BTOSFIFJWBBMJN-JOCHJYFZSA-N 1 2 444.564 5.370 40 30 IKEBLO COc1ccc2[nH]c(C[N@H+]3CCCC[C@@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 ZINC000585293914 568632598 /nfs/dbraw/zinc/63/25/98/568632598.db2.gz BTOSFIFJWBBMJN-JOCHJYFZSA-N 1 2 444.564 5.370 40 30 IKEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@@H+]3Cc3cnn(C4CCCC4)c3)cs2)c1 ZINC000585295358 568633086 /nfs/dbraw/zinc/63/30/86/568633086.db2.gz WNJKDOLRBZKQEG-NRFANRHFSA-N 1 2 433.585 5.192 40 30 IKEBLO N#Cc1ccnc(Nc2nc([C@@H]3CCCC[N@H+]3Cc3cnn(C4CCCC4)c3)cs2)c1 ZINC000585295358 568633089 /nfs/dbraw/zinc/63/30/89/568633089.db2.gz WNJKDOLRBZKQEG-NRFANRHFSA-N 1 2 433.585 5.192 40 30 IKEBLO CCO[P@](=O)(C#CC(C)(C)C)[C@@H]([NH2+]Cc1ccccc1)c1ccc(Br)cc1 ZINC000016688012 568829933 /nfs/dbraw/zinc/82/99/33/568829933.db2.gz PUUDWNUNBVTUBV-JIPXPUAJSA-N 1 2 448.341 6.559 40 30 IKEBLO N#CC(C#N)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@@H](c3ccccc3)[C@@H]3CCCC[C@@]31[NH+]=2 ZINC000002274966 569217167 /nfs/dbraw/zinc/21/71/67/569217167.db2.gz OTRFRNNIWWWYJW-JCGRVDTESA-N 1 2 440.550 5.049 40 30 IKEBLO CCNc1nc(Nc2ccc(NC(C)=O)cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328989691 569583995 /nfs/dbraw/zinc/58/39/95/569583995.db2.gz ILLFVEXQWCPWRN-UHFFFAOYSA-N 1 2 431.418 5.826 40 30 IKEBLO CCCC/[NH+]=C1/Sc2nc3cc(C)c(C)cc3cc2CN1Cc1ccc2c(c1)OCO2 ZINC000012879938 519886951 /nfs/dbraw/zinc/88/69/51/519886951.db2.gz OCZBOARDNALPQX-OCEACIFDSA-N 1 2 433.577 5.844 40 30 IKEBLO CCO[P@](=O)(C#CC(C)(C)C)[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)cc1 ZINC000016688014 520589639 /nfs/dbraw/zinc/58/96/39/520589639.db2.gz PUUDWNUNBVTUBV-KDYSTLNUSA-N 1 2 448.341 6.559 40 30 IKEBLO Cc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CC[NH+]2CCOCC2)cc1 ZINC000013477837 525970381 /nfs/dbraw/zinc/97/03/81/525970381.db2.gz CHGRYVDOMCDAOT-CYYJNZCTSA-N 1 2 446.620 5.088 40 30 IKEBLO Nc1[nH+]cccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000068568558 527568055 /nfs/dbraw/zinc/56/80/55/527568055.db2.gz SPAMUCFBIITWIL-UHFFFAOYSA-N 1 2 428.604 5.128 40 30 IKEBLO COc1ccc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)cc1OCc1ccccc1 ZINC000013633113 556539917 /nfs/dbraw/zinc/53/99/17/556539917.db2.gz RHUYASIFBKPRFF-VEILYXNESA-N 1 2 449.982 5.079 40 30 IKEBLO CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(F)cc1 ZINC000408960210 556562795 /nfs/dbraw/zinc/56/27/95/556562795.db2.gz JQMIFODAFJVERR-DMEHKQLVSA-N 1 2 434.540 5.306 40 30 IKEBLO Cc1ccc(NC(=CC=[NH+]c2ccc(C)c(Cl)c2)c2ccc(Cl)cc2)cc1Cl ZINC000016312807 556600132 /nfs/dbraw/zinc/60/01/32/556600132.db2.gz UOQZPAZZODYLAG-NWVFTJPISA-N 1 2 429.778 8.119 40 30 IKEBLO Cc1cc(I)ccc1/N=C\c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000408954298 556899011 /nfs/dbraw/zinc/89/90/11/556899011.db2.gz SIZZWCRXGOPJLX-HMAPJEAMSA-N 1 2 429.305 5.207 40 30 IKEBLO Cc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408965918 556902545 /nfs/dbraw/zinc/90/25/45/556902545.db2.gz XOKVVSHGQDDXFO-HYARGMPZSA-N 1 2 434.540 5.191 40 30 IKEBLO Cc1cc(C=NC2C=C[C@H]3C(=O)c4ccccc4C(=O)C3=C2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740695 557149131 /nfs/dbraw/zinc/14/91/31/557149131.db2.gz LUTAOULZXCBFKV-AYJIWNBDSA-N 1 2 449.554 5.344 40 30 IKEBLO Cc1ccc(NC(=CC=[NH+]c2ccc(C)c(Cl)c2)c2ccc(Cl)cc2)cc1Cl ZINC000100661668 557268702 /nfs/dbraw/zinc/26/87/02/557268702.db2.gz UOQZPAZZODYLAG-AFMKNOHBSA-N 1 2 429.778 8.119 40 30 IKEBLO CC1=[NH+]c2cc(Cl)c(Cl)cc2N(C)/C1=C\C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000104200845 557321970 /nfs/dbraw/zinc/32/19/70/557321970.db2.gz XKFQSLPTTUGNBQ-IDUWFGFVSA-N 1 2 431.706 5.992 40 30 IKEBLO CCCCc1ccc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294747 568632326 /nfs/dbraw/zinc/63/23/26/568632326.db2.gz JADLJFPTRLNCAD-OAQYLSRUSA-N 1 2 437.638 6.285 40 30 IKEBLO CCCCc1ccc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294747 568632328 /nfs/dbraw/zinc/63/23/28/568632328.db2.gz JADLJFPTRLNCAD-OAQYLSRUSA-N 1 2 437.638 6.285 40 30 IKEBLO O=C(CCCOc1ccc(Cl)cc1Cl)/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21 ZINC000102942301 568890417 /nfs/dbraw/zinc/89/04/17/568890417.db2.gz YTSUVXHCOXETFC-VYIQYICTSA-N 1 2 440.330 5.423 40 30 IKEBLO COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCC[NH+]3CCOCC3)c2C#N)cc1 ZINC000019882681 569331487 /nfs/dbraw/zinc/33/14/87/569331487.db2.gz KUVOGPLPYASVNZ-UHFFFAOYSA-N 1 2 445.588 5.029 40 30 IKEBLO COc1ccc(CC(=NNc2cc[nH+]c3cc(Cl)ccc23)c2ccc(OC)cc2)cc1 ZINC000013134331 523864910 /nfs/dbraw/zinc/86/49/10/523864910.db2.gz WUFHJUDJNIZOOS-RMLRFSFXSA-N 1 2 431.923 5.964 40 30 IKEBLO Cc1cc2cc3c(nc2cc1C)S/C(=[NH+]/CC(C)C)N(Cc1ccc2c(c1)OCO2)C3 ZINC000012879945 525647972 /nfs/dbraw/zinc/64/79/72/525647972.db2.gz UJKPTCAGMCPBON-OCEACIFDSA-N 1 2 433.577 5.700 40 30 IKEBLO Cc1ccc2cc3c(nc2c1C)S/C(=[NH+]/CC(C)C)N(Cc1ccc2c(c1)OCO2)C3 ZINC000012880002 526233800 /nfs/dbraw/zinc/23/38/00/526233800.db2.gz ZGAOVEPDPBXNOH-OCEACIFDSA-N 1 2 433.577 5.700 40 30 IKEBLO N#Cc1cccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)c1 ZINC000035425499 526703687 /nfs/dbraw/zinc/70/36/87/526703687.db2.gz IIZVUBZFOVSLTE-QFIPXVFZSA-N 1 2 429.524 5.052 40 30 biogenic,in-vitro IKEBLO N#Cc1cccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)c1 ZINC000035425499 526703690 /nfs/dbraw/zinc/70/36/90/526703690.db2.gz IIZVUBZFOVSLTE-QFIPXVFZSA-N 1 2 429.524 5.052 40 30 biogenic,in-vitro IKEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1cc(-c2ccccc2)nc2ccccc21 ZINC000013304288 527661745 /nfs/dbraw/zinc/66/17/45/527661745.db2.gz OITOCPUTIHNPFX-BLCKFSMSSA-N 1 2 440.506 5.786 40 30 IKEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCCC2)c2ccccc12 ZINC000409097952 556794983 /nfs/dbraw/zinc/79/49/83/556794983.db2.gz OKHFAYSKIFOUCF-VULFUBBASA-N 1 2 428.414 5.813 40 30 IKEBLO O=C1/C(=N/c2ccc(F)cc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000014920643 556801447 /nfs/dbraw/zinc/80/14/47/556801447.db2.gz IXYNYRDZCVBPMT-PBBVDAKRSA-N 1 2 427.523 5.205 40 30 IKEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000408952703 556898622 /nfs/dbraw/zinc/89/86/22/556898622.db2.gz MGIKXSLLSDOXGJ-NLRVBDNBSA-N 1 2 442.544 6.353 40 30 IKEBLO Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)S1 ZINC000408953505 556898906 /nfs/dbraw/zinc/89/89/06/556898906.db2.gz PZORGWYODUYIHZ-STZFKDTASA-N 1 2 436.968 5.397 40 30 IKEBLO Cc1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2C)cc1C ZINC000408961321 556900963 /nfs/dbraw/zinc/90/09/63/556900963.db2.gz RMRXURFOAKBZBL-ZYITZIQLSA-N 1 2 430.577 5.394 40 30 IKEBLO Cc1cc(/C=C2/SC(=Nc3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739858 557148819 /nfs/dbraw/zinc/14/88/19/557148819.db2.gz GFKWHOSMDKBLQR-BUVRLJJBSA-N 1 2 444.604 5.669 40 30 IKEBLO Brc1cc(/C=[NH+]/N(c2ccccc2)c2ccccc2)oc1N1CCOCC1 ZINC000059249275 557819172 /nfs/dbraw/zinc/81/91/72/557819172.db2.gz YKBTXLFTVFYNRL-XQNSMLJCSA-N 1 2 426.314 5.051 40 30 IKEBLO CC(C)Cc1ccc(C[N@@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294051 568632722 /nfs/dbraw/zinc/63/27/22/568632722.db2.gz DITPBXTWNOTEAK-OAQYLSRUSA-N 1 2 437.638 6.141 40 30 IKEBLO CC(C)Cc1ccc(C[N@H+]2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)s1 ZINC000585294051 568632724 /nfs/dbraw/zinc/63/27/24/568632724.db2.gz DITPBXTWNOTEAK-OAQYLSRUSA-N 1 2 437.638 6.141 40 30 IKEBLO CCCCCCCCCCCCNc1cc(NCCCCCCCCCCCC)[nH+]cn1 ZINC000068562417 520011937 /nfs/dbraw/zinc/01/19/37/520011937.db2.gz UQJRDRLJXLQSCC-UHFFFAOYSA-N 1 2 446.768 9.142 40 30 IKEBLO Cc1cc2nc(-c3cc(/[NH+]=C/C=C/c4ccc(Cl)cc4Cl)ccc3O)oc2c(C)c1 ZINC000003032254 525665297 /nfs/dbraw/zinc/66/52/97/525665297.db2.gz BQNDBGDSNUMMOR-SBVAFVRDSA-N 1 2 437.326 7.540 40 30 IKEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(Cl)cc1 ZINC000408961313 556563954 /nfs/dbraw/zinc/56/39/54/556563954.db2.gz RJMZKLLSEDASHN-XOLKAKTPSA-N 1 2 436.968 5.431 40 30 IKEBLO Cc1ccc(/N=C(\c2ccccc2)[C@@H]2SC(=[NH2+])N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000016291572 556597936 /nfs/dbraw/zinc/59/79/36/556597936.db2.gz BJWFNANIWVLDLW-JSVGDTRTSA-N 1 2 447.607 7.414 40 30 IKEBLO O=C(N=C(NC(=[NH+]c1ccc(Cl)cc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000017123582 556668593 /nfs/dbraw/zinc/66/85/93/556668593.db2.gz BXUYSMARAAENFO-UHFFFAOYSA-N 1 2 437.930 6.486 40 30 IKEBLO O=C(/N=C1/[NH+]=C2C=CC=CN2Cc2ccccc21)c1cc(-c2ccccc2)nc2ccccc21 ZINC000102945017 568900368 /nfs/dbraw/zinc/90/03/68/568900368.db2.gz OITOCPUTIHNPFX-VEWQFJOQSA-N 1 2 440.506 5.786 40 30 IKEBLO