smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N2CCN(C3=[NH+]C4(CCCCCC4)C(C#N)C(=O)N3)CC2)c1 ZINC000010342443 136199392 /nfs/dbraw/zinc/19/93/92/136199392.db2.gz DNWJONSTHXEIPF-IBGZPJMESA-N 1 2 395.507 2.536 40 30 GFEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccccc3F)CC1)NC(=O)C2C#N ZINC000020636741 520967033 /nfs/dbraw/zinc/96/70/33/520967033.db2.gz MCPFAUZUILHLKI-TZQQIIETSA-N 1 2 383.471 2.522 40 30 GFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccncc1 ZINC000261365825 570447846 /nfs/dbraw/zinc/44/78/46/570447846.db2.gz VNDJWUCAMPXICP-LJQANCHMSA-O 1 2 392.464 2.723 40 30 GFEBLO C=CCNc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCOCC2)[nH+]1 ZINC000004560024 136194056 /nfs/dbraw/zinc/19/40/56/136194056.db2.gz NXSPKDSHCFKQHG-UHFFFAOYSA-N 1 2 376.848 2.712 40 30 GFEBLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccccn2)no1 ZINC000020464050 560092933 /nfs/dbraw/zinc/09/29/33/560092933.db2.gz CVRRUSPHDPYMIG-RDJZCZTQSA-N 1 2 389.419 2.570 40 30 biogenic,in-vitro GFEBLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccccn2)no1 ZINC000020464050 560092935 /nfs/dbraw/zinc/09/29/35/560092935.db2.gz CVRRUSPHDPYMIG-RDJZCZTQSA-N 1 2 389.419 2.570 40 30 biogenic,in-vitro GFEBLO C[N@@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529967 560212915 /nfs/dbraw/zinc/21/29/15/560212915.db2.gz ADRGZPNZLODJKV-ROUUACIJSA-N 1 2 391.406 2.923 40 30 biogenic,in-vitro GFEBLO C[N@H+]1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529967 560212916 /nfs/dbraw/zinc/21/29/16/560212916.db2.gz ADRGZPNZLODJKV-ROUUACIJSA-N 1 2 391.406 2.923 40 30 biogenic,in-vitro GFEBLO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101299925 519904806 /nfs/dbraw/zinc/90/48/06/519904806.db2.gz RJKGYQQLAYFKFC-RGEMVIMISA-N 1 2 395.550 2.544 40 30 GFEBLO O=[N+]([O-])c1cccc(CO/[NH+]=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000408591687 231071390 /nfs/dbraw/zinc/07/13/90/231071390.db2.gz JXSNNGDPUCVJBP-UNOMPAQXSA-N 1 2 386.364 2.890 40 30 GFEBLO Cc1cc(C)nc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c[nH+]2)n1 ZINC000004945245 524577986 /nfs/dbraw/zinc/57/79/86/524577986.db2.gz UINPBQIEGXZGGM-UHFFFAOYSA-N 1 2 377.452 2.566 40 30 GFEBLO Cc1cc(C)nc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH+]c[nH]2)n1 ZINC000004945245 524577995 /nfs/dbraw/zinc/57/79/95/524577995.db2.gz UINPBQIEGXZGGM-UHFFFAOYSA-N 1 2 377.452 2.566 40 30 GFEBLO CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000261361789 570281437 /nfs/dbraw/zinc/28/14/37/570281437.db2.gz AXZYZRCYYMZNGS-GOSISDBHSA-O 1 2 398.855 2.591 40 30 GFEBLO C=CCNc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)CCC2 ZINC000020478157 518964752 /nfs/dbraw/zinc/96/47/52/518964752.db2.gz PTFHOEBEXAELGM-UHFFFAOYSA-N 1 2 377.492 2.916 40 30 GFEBLO N#CC1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+]C12CCCCC2 ZINC000014163012 570878617 /nfs/dbraw/zinc/87/86/17/570878617.db2.gz ADVXSNVKMMWVHR-QGZVFWFLSA-N 1 2 385.899 2.790 40 30 GFEBLO CNC(=S)[NH+]=C(NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 ZINC000014730324 570897160 /nfs/dbraw/zinc/89/71/60/570897160.db2.gz PKAHLWSVLWHSHV-UHFFFAOYSA-N 1 2 399.499 2.818 40 30 GFEBLO C=CCNc1nc(N2CC[NH+](C)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2 ZINC000010157682 206245716 /nfs/dbraw/zinc/24/57/16/206245716.db2.gz GOECYKVCDHBTII-QGZVFWFLSA-N 1 2 377.492 2.739 40 30 GFEBLO C=CCSc1nnc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)s1 ZINC000018081314 206251395 /nfs/dbraw/zinc/25/13/95/206251395.db2.gz LYCJZSXBUXJRRS-UHFFFAOYSA-N 1 2 376.507 2.901 40 30 GFEBLO CCn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@@H]23)c1C(F)(F)F ZINC000408717920 231104738 /nfs/dbraw/zinc/10/47/38/231104738.db2.gz OEODFQBFRFLSSI-WTIQCDBZSA-N 1 2 384.402 2.834 40 30 GFEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c1 ZINC000015674968 208794566 /nfs/dbraw/zinc/79/45/66/208794566.db2.gz SNGHDZXWQKNJHT-SJORKVTESA-N 1 2 390.399 2.645 40 30 biogenic,in-vitro GFEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c1 ZINC000015674968 208794570 /nfs/dbraw/zinc/79/45/70/208794570.db2.gz SNGHDZXWQKNJHT-SJORKVTESA-N 1 2 390.399 2.645 40 30 biogenic,in-vitro GFEBLO C=CCNc1nc(N2CCN(c3cccc[nH+]3)CC2)nc2c1C(=O)CC(C)(C)C2 ZINC000024755124 518963662 /nfs/dbraw/zinc/96/36/62/518963662.db2.gz YCOWQRLVPIYFHZ-UHFFFAOYSA-N 1 2 392.507 2.951 40 30 GFEBLO C=CC[NH+]1CCN([C@H](c2nnnn2C2CCCC2)c2ccccc2OC)CC1 ZINC000019569061 518868386 /nfs/dbraw/zinc/86/83/86/518868386.db2.gz CGDVPEFGLBQQJL-FQEVSTJZSA-N 1 2 382.512 2.690 40 30 GFEBLO C=CCn1cc(C[N@@H+]2CCc3c(nc4cc(C(C)(C)C)[nH]n4c3=O)C2)c(C)n1 ZINC000072339332 519280040 /nfs/dbraw/zinc/28/00/40/519280040.db2.gz PFKWOZCKYMMZGV-UHFFFAOYSA-N 1 2 380.496 2.982 40 30 GFEBLO C=CCn1cc(C[N@H+]2CCc3c(nc4cc(C(C)(C)C)[nH]n4c3=O)C2)c(C)n1 ZINC000072339332 519280046 /nfs/dbraw/zinc/28/00/46/519280046.db2.gz PFKWOZCKYMMZGV-UHFFFAOYSA-N 1 2 380.496 2.982 40 30 GFEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1 ZINC000015674835 560095162 /nfs/dbraw/zinc/09/51/62/560095162.db2.gz PKXRDZMPVBECQT-MSOLQXFVSA-N 1 2 391.387 2.824 40 30 biogenic,in-vitro GFEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1 ZINC000015674835 560095163 /nfs/dbraw/zinc/09/51/63/560095163.db2.gz PKXRDZMPVBECQT-MSOLQXFVSA-N 1 2 391.387 2.824 40 30 biogenic,in-vitro GFEBLO CCn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c1C(F)(F)F ZINC000408717919 231104682 /nfs/dbraw/zinc/10/46/82/231104682.db2.gz OEODFQBFRFLSSI-WIBJFCRQSA-N 1 2 384.402 2.834 40 30 GFEBLO C=CCNC(=O)c1ccccc1NC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000020462034 518943507 /nfs/dbraw/zinc/94/35/07/518943507.db2.gz ZDLVVCYJUSFOPC-UHFFFAOYSA-N 1 2 379.460 2.687 40 30 GFEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccc(F)cc3)CC1)NC(=O)C2C#N ZINC000020636695 520966549 /nfs/dbraw/zinc/96/65/49/520966549.db2.gz CBCOGKLOOJHDAP-BPVAQJAMSA-N 1 2 383.471 2.522 40 30 GFEBLO COc1ccccc1N1CCN(C2=[NH+]C3(CCCCCC3)C(C#N)C(=O)N2)CC1 ZINC000010342445 537068183 /nfs/dbraw/zinc/06/81/83/537068183.db2.gz DYFCRAFJYJCVMS-KRWDZBQOSA-N 1 2 395.507 2.536 40 30 GFEBLO N#CC1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=[NH+]C12CCCCC2 ZINC000014163015 570878681 /nfs/dbraw/zinc/87/86/81/570878681.db2.gz ADVXSNVKMMWVHR-KRWDZBQOSA-N 1 2 385.899 2.790 40 30 GFEBLO CNC(=S)[NH+]=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000014730361 570897013 /nfs/dbraw/zinc/89/70/13/570897013.db2.gz ALOILVTUNNYVGO-UHFFFAOYSA-N 1 2 381.509 2.679 40 30 GFEBLO C=CCNc1nc(N2CC[NH+](C)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2 ZINC000010157683 206245534 /nfs/dbraw/zinc/24/55/34/206245534.db2.gz GOECYKVCDHBTII-KRWDZBQOSA-N 1 2 377.492 2.739 40 30 GFEBLO COCCN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@H+](Cc1ccc(C#N)cc1)C2 ZINC000096111935 209008847 /nfs/dbraw/zinc/00/88/47/209008847.db2.gz QEZOCHMHJWIABR-ICSRJNTNSA-N 1 2 377.444 2.573 40 30 biogenic,in-vitro GFEBLO COCCN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@@H+](Cc1ccc(C#N)cc1)C2 ZINC000096111935 209008850 /nfs/dbraw/zinc/00/88/50/209008850.db2.gz QEZOCHMHJWIABR-ICSRJNTNSA-N 1 2 377.444 2.573 40 30 biogenic,in-vitro GFEBLO NC(=S)N/[NH+]=C\c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1 ZINC000059419064 570656361 /nfs/dbraw/zinc/65/63/61/570656361.db2.gz BQNKEGJEECEFBH-MOSHPQCFSA-N 1 2 390.513 2.743 40 30 GFEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH+]c[nH]3)[C@H]2c2ccccn2)cc1 ZINC000013640678 570623342 /nfs/dbraw/zinc/62/33/42/570623342.db2.gz WEJPCUKVEKVQBZ-IBGZPJMESA-N 1 2 388.427 2.934 40 30 GFEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c[nH+]3)[C@H]2c2ccccn2)cc1 ZINC000013640678 570623348 /nfs/dbraw/zinc/62/33/48/570623348.db2.gz WEJPCUKVEKVQBZ-IBGZPJMESA-N 1 2 388.427 2.934 40 30 GFEBLO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408534929 231053699 /nfs/dbraw/zinc/05/36/99/231053699.db2.gz MYRHYTVKNLWLRZ-CYBMUJFWSA-N 1 2 376.294 2.702 40 30 GFEBLO Cc1cc(C)c(S(=O)(=O)NC(=[NH2+])NCCc2c[nH]c3ccccc23)cc1C ZINC000022625284 524312093 /nfs/dbraw/zinc/31/20/93/524312093.db2.gz XXZCTMAFLWJQPW-UHFFFAOYSA-N 1 2 384.505 2.929 40 30 GFEBLO C=CCNc1nc(N2CC[NH+](CC)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2 ZINC000009937891 209161176 /nfs/dbraw/zinc/16/11/76/209161176.db2.gz JJFVRBYGSSUGNM-OAHLLOKOSA-N 1 2 381.480 2.722 40 30 GFEBLO Cc1cc(C)nc(NC(=NC(=S)Nc2ccccc2)NCCc2c[nH]c[nH+]2)n1 ZINC000014156505 570879730 /nfs/dbraw/zinc/87/97/30/570879730.db2.gz LJURIKOUJUGJTQ-UHFFFAOYSA-N 1 2 394.508 2.814 40 30 GFEBLO N#Cc1ccc2[nH]c(CO[C@H]3C[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]3F)nc2c1 ZINC000096112285 560060792 /nfs/dbraw/zinc/06/07/92/560060792.db2.gz ADJDNNHEDQDFRP-QRWLVFNGSA-N 1 2 394.406 2.902 40 30 biogenic,in-vitro GFEBLO N#Cc1ccc2[nH]c(CO[C@H]3C[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]3F)nc2c1 ZINC000096112285 560060793 /nfs/dbraw/zinc/06/07/93/560060793.db2.gz ADJDNNHEDQDFRP-QRWLVFNGSA-N 1 2 394.406 2.902 40 30 biogenic,in-vitro GFEBLO Cc1ccc(N2C(=O)C(=CNc3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1 ZINC000408763227 231112915 /nfs/dbraw/zinc/11/29/15/231112915.db2.gz IIWLAEROZPNCEH-KKJJZKEWSA-N 1 2 380.473 2.827 40 30 GFEBLO C=CCNc1nc(N2CC[NH+](CC)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 ZINC000009937897 209161733 /nfs/dbraw/zinc/16/17/33/209161733.db2.gz JJFVRBYGSSUGNM-HNNXBMFYSA-N 1 2 381.480 2.722 40 30 GFEBLO COc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3cccc(C#N)c3)n2)cc1 ZINC000015674679 560231299 /nfs/dbraw/zinc/23/12/99/560231299.db2.gz JPJOOEZWGZCGJX-MJGOQNOKSA-N 1 2 376.416 2.925 40 30 biogenic,in-vitro GFEBLO COc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3cccc(C#N)c3)n2)cc1 ZINC000015674679 560231301 /nfs/dbraw/zinc/23/13/01/560231301.db2.gz JPJOOEZWGZCGJX-MJGOQNOKSA-N 1 2 376.416 2.925 40 30 biogenic,in-vitro GFEBLO C[N@@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccncc2)no1 ZINC000020464204 575366630 /nfs/dbraw/zinc/36/66/30/575366630.db2.gz UGTWQOIARFJSQN-IRXDYDNUSA-N 1 2 389.419 2.570 40 30 biogenic,in-vitro GFEBLO C[N@H+]1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccncc2)no1 ZINC000020464204 575366635 /nfs/dbraw/zinc/36/66/35/575366635.db2.gz UGTWQOIARFJSQN-IRXDYDNUSA-N 1 2 389.419 2.570 40 30 biogenic,in-vitro GFEBLO COc1ccccc1N1CCN(C2=[NH+]C3(CCCCCC3)C(C#N)C(=O)N2)CC1 ZINC000010342446 537068241 /nfs/dbraw/zinc/06/82/41/537068241.db2.gz DYFCRAFJYJCVMS-QGZVFWFLSA-N 1 2 395.507 2.536 40 30 GFEBLO C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCc2c[nH+]c[nH]2)CC1 ZINC000012116497 570235378 /nfs/dbraw/zinc/23/53/78/570235378.db2.gz NUWXTHWQHLNODK-UHFFFAOYSA-N 1 2 378.480 2.521 40 30 GFEBLO CCn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@H]3CC(C)(C)CC(=O)[C@H]23)c1C(F)(F)F ZINC000408717918 231105122 /nfs/dbraw/zinc/10/51/22/231105122.db2.gz OEODFQBFRFLSSI-SUFOYQETSA-N 1 2 384.402 2.834 40 30 GFEBLO O=[N+]([O-])c1cc(/C=[NH+]\NC(=S)Nc2ccccc2)ccc1N1CCOCC1 ZINC000409020307 231147629 /nfs/dbraw/zinc/14/76/29/231147629.db2.gz NUANEPZRDSERDN-UYRXBGFRSA-N 1 2 385.449 2.752 40 30 GFEBLO CCn1ncc([C@@H]2[C@H](C#N)[C@H]([NH3+])O[C@@H]3CC(C)(C)CC(=O)[C@H]32)c1C(F)(F)F ZINC000408717921 231104992 /nfs/dbraw/zinc/10/49/92/231104992.db2.gz OEODFQBFRFLSSI-ZGWVCRDWSA-N 1 2 384.402 2.834 40 30 GFEBLO CN(C)c1ccc([N+](=O)Cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000100494579 522137885 /nfs/dbraw/zinc/13/78/85/522137885.db2.gz PHPSAIJNNNNTFN-MFOYZWKCSA-N 1 2 375.297 2.738 40 30 GFEBLO N#CC1=C(O)NC(N2CCc3ccccc32)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673338 526497799 /nfs/dbraw/zinc/49/77/99/526497799.db2.gz PWRYUDADSQMGQN-HXUWFJFHSA-N 1 2 399.498 2.709 40 30 GFEBLO COc1cccc(N2CCN(C3=[NH+]C4(CCCCCC4)C(C#N)C(=O)N3)CC2)c1 ZINC000010342444 136199408 /nfs/dbraw/zinc/19/94/08/136199408.db2.gz DNWJONSTHXEIPF-LJQANCHMSA-N 1 2 395.507 2.536 40 30 GFEBLO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101299917 519905358 /nfs/dbraw/zinc/90/53/58/519905358.db2.gz RJKGYQQLAYFKFC-WMEZAZGNSA-N 1 2 395.550 2.544 40 30 GFEBLO COc1ccc(N2CCN(C3=[NH+]C4(CCCCCC4)C(C#N)C(=O)N3)CC2)cc1 ZINC000010342439 536693302 /nfs/dbraw/zinc/69/33/02/536693302.db2.gz LQNKOXUQAPPSST-IBGZPJMESA-N 1 2 395.507 2.536 40 30 GFEBLO C=CC[NH+]1CCN([C@@H](c2nnnn2C2CCCC2)c2ccccc2OC)CC1 ZINC000019569058 518866769 /nfs/dbraw/zinc/86/67/69/518866769.db2.gz CGDVPEFGLBQQJL-HXUWFJFHSA-N 1 2 382.512 2.690 40 30 GFEBLO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)c3ccccc3C2=O)CC1 ZINC000059490083 570659152 /nfs/dbraw/zinc/65/91/52/570659152.db2.gz HTEKGKFFBIANRQ-UHFFFAOYSA-N 1 2 377.400 2.809 40 30 GFEBLO CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101299922 519905338 /nfs/dbraw/zinc/90/53/38/519905338.db2.gz RJKGYQQLAYFKFC-SMXHQDLGSA-N 1 2 395.550 2.544 40 30 GFEBLO Cc1nc(Nc2ccc(C#N)nc2)cc(C2CC[NH+](Cc3nccn3C)CC2)n1 ZINC000585294876 570719292 /nfs/dbraw/zinc/71/92/92/570719292.db2.gz LEODTVICJSAHTB-UHFFFAOYSA-N 1 2 388.479 2.908 40 30 GFEBLO Cc1ccc(N2C(=O)C(=CNc3ccc([NH+](C)C)cc3)C(=O)NC2=S)cc1 ZINC000408763238 231113189 /nfs/dbraw/zinc/11/31/89/231113189.db2.gz IIWLAEROZPNCEH-RHLNUJDMSA-N 1 2 380.473 2.827 40 30 GFEBLO C#CCOc1ccc(C[N@H+]2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1 ZINC000019573544 518326851 /nfs/dbraw/zinc/32/68/51/518326851.db2.gz VDMOTRXSSRMSLZ-SFHVURJKSA-N 1 2 384.501 2.877 40 30 GFEBLO C#CCOc1ccc(C[N@@H+]2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1 ZINC000019573544 518326856 /nfs/dbraw/zinc/32/68/56/518326856.db2.gz VDMOTRXSSRMSLZ-SFHVURJKSA-N 1 2 384.501 2.877 40 30 GFEBLO N#CC1=C(O)NC(N2CCc3ccccc32)=NC12CC[NH+](Cc1ccccc1)CC2 ZINC000020673341 526510728 /nfs/dbraw/zinc/51/07/28/526510728.db2.gz PWRYUDADSQMGQN-FQEVSTJZSA-N 1 2 399.498 2.709 40 30 GFEBLO O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408534932 231053618 /nfs/dbraw/zinc/05/36/18/231053618.db2.gz MYRHYTVKNLWLRZ-ZDUSSCGKSA-N 1 2 376.294 2.702 40 30 GFEBLO C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000012116487 206245027 /nfs/dbraw/zinc/24/50/27/206245027.db2.gz ALQTXJOTFKUYKL-UHFFFAOYSA-N 1 2 392.507 2.842 40 30 GFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccnc1 ZINC000261366441 570447823 /nfs/dbraw/zinc/44/78/23/570447823.db2.gz ZTULYTVFNPXIFR-IBGZPJMESA-O 1 2 392.464 2.723 40 30 GFEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccccc3F)CC1)NC(=O)C2C#N ZINC000020636744 520967472 /nfs/dbraw/zinc/96/74/72/520967472.db2.gz MCPFAUZUILHLKI-ZGOJQLDESA-N 1 2 383.471 2.522 40 30 GFEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccco1 ZINC000261363583 570447987 /nfs/dbraw/zinc/44/79/87/570447987.db2.gz HQTZZJHIKWXSBL-GOSISDBHSA-O 1 2 381.437 2.921 40 30 GFEBLO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000004714261 570397193 /nfs/dbraw/zinc/39/71/93/570397193.db2.gz MREZAJJXEJFMFE-AUEPDCJTSA-N 1 2 397.398 2.989 40 30 GFEBLO CC(C)Nc1nc(NC2CC2)c2c([nH+]1)CCN(C(=O)c1cccc(C#N)c1)C2 ZINC000096254176 211324667 /nfs/dbraw/zinc/32/46/67/211324667.db2.gz UAULVXFSDOCDLO-UHFFFAOYSA-N 1 2 376.464 2.941 40 30 GFEBLO COc1ccc(N2CCN(C3=[NH+]C4(CCCCCC4)C(C#N)C(=O)N3)CC2)cc1 ZINC000010342440 536692777 /nfs/dbraw/zinc/69/27/77/536692777.db2.gz LQNKOXUQAPPSST-LJQANCHMSA-N 1 2 395.507 2.536 40 30 GFEBLO CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](C)C)cc1 ZINC000101299929 519904913 /nfs/dbraw/zinc/90/49/13/519904913.db2.gz RJKGYQQLAYFKFC-SVQNHAPJSA-N 1 2 395.550 2.544 40 30 GFEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2Cc2ccc(F)cc2)cc1 ZINC000015676328 221340292 /nfs/dbraw/zinc/34/02/92/221340292.db2.gz ZWMYPNRGBLIBMM-NRFANRHFSA-N 1 2 389.434 2.664 40 30 biogenic,in-vitro GFEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2Cc2ccc(F)cc2)cc1 ZINC000015676328 221340294 /nfs/dbraw/zinc/34/02/94/221340294.db2.gz ZWMYPNRGBLIBMM-NRFANRHFSA-N 1 2 389.434 2.664 40 30 biogenic,in-vitro GFEBLO CC1CCC2(CC1)[NH+]=C(N1CCN(c3ccc(F)cc3)CC1)NC(=O)C2C#N ZINC000020636692 520967707 /nfs/dbraw/zinc/96/77/07/520967707.db2.gz CBCOGKLOOJHDAP-GFBDMGBSSA-N 1 2 383.471 2.522 40 30 GFEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3C[N@@H+]2CC2CCCCC2)cc1 ZINC000015676326 221340013 /nfs/dbraw/zinc/34/00/13/221340013.db2.gz UXKPCLKUTNYPMZ-NRFANRHFSA-N 1 2 377.492 2.905 40 30 biogenic,in-vitro GFEBLO N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3C[N@H+]2CC2CCCCC2)cc1 ZINC000015676326 221340016 /nfs/dbraw/zinc/34/00/16/221340016.db2.gz UXKPCLKUTNYPMZ-NRFANRHFSA-N 1 2 377.492 2.905 40 30 biogenic,in-vitro GFEBLO C[NH+]1CCN(C(=O)CSc2nc(C3CC3)cc(C(F)(F)F)c2C#N)CC1 ZINC000020528750 221496376 /nfs/dbraw/zinc/49/63/76/221496376.db2.gz JXBZJVPOUDWLQM-UHFFFAOYSA-N 1 2 384.427 2.716 40 30 GFEBLO Cc1cc(C)nc(N=C(NCCc2c[nH]c[nH+]2)NC(=O)C=Cc2ccccc2)n1 ZINC000014729864 570856908 /nfs/dbraw/zinc/85/69/08/570856908.db2.gz ZDHOBMYNMTVIBO-CMDGGOBGSA-N 1 2 389.463 2.657 40 30 GFEBLO Cc1cc(C)nc(N=C(NCCc2c[nH+]c[nH]2)NC(=O)C=Cc2ccccc2)n1 ZINC000014729864 570856911 /nfs/dbraw/zinc/85/69/11/570856911.db2.gz ZDHOBMYNMTVIBO-CMDGGOBGSA-N 1 2 389.463 2.657 40 30 GFEBLO C#CCOc1ccc(C[N@H+]2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1 ZINC000019573541 518325746 /nfs/dbraw/zinc/32/57/46/518325746.db2.gz VDMOTRXSSRMSLZ-GOSISDBHSA-N 1 2 384.501 2.877 40 30 GFEBLO C#CCOc1ccc(C[N@@H+]2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1 ZINC000019573541 518325753 /nfs/dbraw/zinc/32/57/53/518325753.db2.gz VDMOTRXSSRMSLZ-GOSISDBHSA-N 1 2 384.501 2.877 40 30 GFEBLO CCc1nnc(NC(=O)C[NH+]2CCC(NC(C)=O)(c3ccccc3)CC2)s1 ZINC000019523672 522720391 /nfs/dbraw/zinc/72/03/91/522720391.db2.gz UTGDHLKZQNFUSY-UHFFFAOYSA-N 1 2 387.509 2.816 40 30 GFEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH+]c[nH]3)[C@@H]2c2ccccn2)cc1 ZINC000013640676 570623741 /nfs/dbraw/zinc/62/37/41/570623741.db2.gz WEJPCUKVEKVQBZ-LJQANCHMSA-N 1 2 388.427 2.934 40 30 GFEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c[nH+]3)[C@@H]2c2ccccn2)cc1 ZINC000013640676 570623743 /nfs/dbraw/zinc/62/37/43/570623743.db2.gz WEJPCUKVEKVQBZ-LJQANCHMSA-N 1 2 388.427 2.934 40 30 GFEBLO Cn1ccnc1C[NH+]1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585295392 570719331 /nfs/dbraw/zinc/71/93/31/570719331.db2.gz XWIOHLLRZJDTOX-UHFFFAOYSA-N 1 2 379.493 2.688 40 30 GFEBLO NC(=O)C1CC[NH+](CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1 ZINC000020374963 570945884 /nfs/dbraw/zinc/94/58/84/570945884.db2.gz STETXEGEEYTNRM-UHFFFAOYSA-N 1 2 389.437 2.504 40 30 GFEBLO