smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H]1C[C@H](F)CN1C(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000040395051 183060545 /nfs/dbraw/zinc/06/05/45/183060545.db2.gz PYBULQIMVIUMGL-MGZIPMFSSA-N 1 0 305.397 2.007 1 30 DEEFRO NC(=[NH2+])Nc1ccc(C(=O)Oc2cccc3cccnc32)cc1 ZINC000005846183 181289146 /nfs/dbraw/zinc/28/91/46/181289146.db2.gz NMSDAYXPBQAAGR-UHFFFAOYSA-N 1 0 306.325 2.359 1 30 DEEFRO C#Cc1ccc(N2CC[NH+](C[C@@H]3C=NN4C=CC=C[C@H]34)CC2)cc1 ZINC000040584697 183105574 /nfs/dbraw/zinc/10/55/74/183105574.db2.gz AREIGLVVBYCXNP-AZUAARDMSA-N 1 0 318.424 2.160 1 30 DEEFRO O[C@H](CO/N=C/c1nc2ccccc2o1)C[NH+]1CCCCC1 ZINC000042892420 183316541 /nfs/dbraw/zinc/31/65/41/183316541.db2.gz CLWDTASMHVZRTD-VZWMTCDZSA-N 1 0 303.362 2.025 1 30 DEEFRO N#C[C@]1(NC(=O)[C@@H]([NH3+])Cc2ccccc2F)C[C@H]1c1ccccc1 ZINC000040979434 183154505 /nfs/dbraw/zinc/15/45/05/183154505.db2.gz XIMJYDLECPMKMN-VDZJLULYSA-N 1 0 323.371 2.262 1 30 DEEFRO Cc1cc2ccccc2n1C[C@H](C)[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000003816020 181047028 /nfs/dbraw/zinc/04/70/28/181047028.db2.gz PJDGWAXAFQNDBX-YOEHRIQHSA-N 1 0 324.428 2.442 1 30 DEEFRO Cc1ccc(C2[N+](=O)[C@]3(CCCC/C3=N\O)N(O)C2(C)C)o1 ZINC000013098286 292090454 /nfs/dbraw/zinc/09/04/54/292090454.db2.gz DRHZEMHEGIGUOT-XYGUXCPDSA-N 1 0 307.350 2.471 1 30 DEEFRO CCCCCCCCCC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036349028 581096834 /nfs/dbraw/zinc/09/68/34/581096834.db2.gz QOGWZNSUODQRIH-JJTUDDRGSA-N 1 0 301.471 2.208 1 30 DEEFRO CC(C)NC(=[NH2+])NC(N)=NOCc1ccc(Cl)c(Cl)c1 ZINC000027306844 182467878 /nfs/dbraw/zinc/46/78/78/182467878.db2.gz UKFXELFOOVFACC-UHFFFAOYSA-N 1 0 318.208 2.052 1 30 DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000253636784 581096761 /nfs/dbraw/zinc/09/67/61/581096761.db2.gz QOGWZNSUODQRIH-QEOTZNIISA-N 1 0 301.471 2.208 1 30 DEEFRO O=C1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000006092283 181311982 /nfs/dbraw/zinc/31/19/82/181311982.db2.gz LJHOJDWHEHQATH-ILWKUFEGSA-N 1 0 323.392 2.187 1 30 DEEFRO C[C@H](C#CC[N+](C)(C)C)N(C)C(=O)Cc1cccc(Cl)c1 ZINC000013650856 181873763 /nfs/dbraw/zinc/87/37/63/181873763.db2.gz HEUYCAUHNXXZNI-CQSZACIVSA-N 1 0 307.845 2.439 1 30 DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000253636782 581096932 /nfs/dbraw/zinc/09/69/32/581096932.db2.gz QOGWZNSUODQRIH-DMRKSPOLSA-N 1 0 301.471 2.208 1 30 DEEFRO CCC[C@@H](CCNC(=[NH2+])SC)[C@H](N)C(=O)OC(C)(C)C ZINC000096900231 185390356 /nfs/dbraw/zinc/39/03/56/185390356.db2.gz KYTKSHZWLXQFCU-QWRGUYRKSA-N 1 0 303.472 2.140 1 30 DEEFRO CCCCCCCCCC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000036349034 581096891 /nfs/dbraw/zinc/09/68/91/581096891.db2.gz QOGWZNSUODQRIH-ZHCJQAHYSA-N 1 0 301.471 2.208 1 30 DEEFRO COc1cc[n+](C2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000073222942 191295027 /nfs/dbraw/zinc/29/50/27/191295027.db2.gz IAIHQHNXPARGHI-UHFFFAOYSA-N 1 0 300.721 2.469 1 30 DEEFRO C=C(C)C#C[C@](O)(C(=O)OC1CC[NH+](C)CC1)C1CCCC1 ZINC000005601294 181262379 /nfs/dbraw/zinc/26/23/79/181262379.db2.gz BMRYDVWUGRWEAY-GOSISDBHSA-N 1 0 305.418 2.125 1 30 DEEFRO CC(C)[C@@H](CO)[N@H+](C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O ZINC000096941772 185393226 /nfs/dbraw/zinc/39/32/26/185393226.db2.gz JHAWJYVGMIDAAA-OIISXLGYSA-N 1 0 318.417 2.080 1 30 DEEFRO O=C(C[N+]1(CCO)CCOCC1)c1ccc(F)c2ccccc12 ZINC000036382685 182821555 /nfs/dbraw/zinc/82/15/55/182821555.db2.gz SELJHHXQCKADGE-UHFFFAOYSA-N 1 0 318.368 2.001 1 30 DEEFRO C#Cc1ccc(N2CC[NH+](C[C@@H]3C=NN4C=CC=C[C@@H]34)CC2)cc1 ZINC000040584701 183106039 /nfs/dbraw/zinc/10/60/39/183106039.db2.gz AREIGLVVBYCXNP-ICSRJNTNSA-N 1 0 318.424 2.160 1 30 DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169346642 581096909 /nfs/dbraw/zinc/09/69/09/581096909.db2.gz QOGWZNSUODQRIH-MZBWOGCUSA-N 1 0 301.471 2.208 1 30 DEEFRO C[C@H]1CC[C@@H](C#N)N1C(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000040763130 183130556 /nfs/dbraw/zinc/13/05/56/183130556.db2.gz GVWAONKFJDXEMO-HANOVZDXSA-N 1 0 301.434 2.448 1 30 DEEFRO C=CC[NH2+]C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12 ZINC000096910777 185391074 /nfs/dbraw/zinc/39/10/74/185391074.db2.gz HMNNORGPKKBLGF-LQEUCBJPSA-N 1 0 303.402 2.208 1 30 DEEFRO C[NH+](C)CCCC(=O)Nc1ccc2cc(C(=O)NO)sc2c1 ZINC000096924309 185391605 /nfs/dbraw/zinc/39/16/05/185391605.db2.gz VZGHJQFYZKNAKG-UHFFFAOYSA-N 1 0 321.402 2.301 1 30 DEEFRO CCCCCCCCCC[NH2+][C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323467 581096793 /nfs/dbraw/zinc/09/67/93/581096793.db2.gz QOGWZNSUODQRIH-VIQHNZTISA-N 1 0 301.471 2.208 1 30 DEEFRO C[S@@+](CCCc1c[nH]c2ccccc12)CC[C@@H]([NH3+])C(=O)[O-] ZINC000029247984 182558118 /nfs/dbraw/zinc/55/81/18/182558118.db2.gz CPPCHVGQMUOCCS-SPLOXXLWSA-O 1 0 307.439 2.151 1 30 DEEFRO COc1cc2c(cc1Oc1ccccc1)C[C@H]([NH3+])C(=O)N2O ZINC000095583089 185381276 /nfs/dbraw/zinc/38/12/76/185381276.db2.gz HAJSIZYRDXXXND-LBPRGKRZSA-N 1 0 300.314 2.093 1 30 DEEFRO C#Cc1ccc(N2CC[NH+](C[C@H]3C=NN4C=CC=C[C@H]34)CC2)cc1 ZINC000040584699 183105905 /nfs/dbraw/zinc/10/59/05/183105905.db2.gz AREIGLVVBYCXNP-UYAOXDASSA-N 1 0 318.424 2.160 1 30 DEEFRO O[C@@H](CO/N=C/c1nc2ccccc2o1)C[NH+]1CCCCC1 ZINC000042892415 183316773 /nfs/dbraw/zinc/31/67/73/183316773.db2.gz CLWDTASMHVZRTD-VGSSETLESA-N 1 0 303.362 2.025 1 30 DEEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 ZINC000005137921 181208983 /nfs/dbraw/zinc/20/89/83/181208983.db2.gz ALNKTVLUDWIWIH-HLQCWHFUSA-N 1 0 312.413 2.313 1 30 DEEFRO C[N+](C)(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 ZINC000029413427 717118315 /nfs/dbraw/zinc/11/83/15/717118315.db2.gz JVWYNEZZEUWVPP-UHFFFAOYSA-O 1 0 310.377 2.326 1 30 DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323463 581096835 /nfs/dbraw/zinc/09/68/35/581096835.db2.gz QOGWZNSUODQRIH-NNXHMXCWSA-N 1 0 301.471 2.208 1 30 DEEFRO N/C(=[NH+]\O)N1CCC2(CC1)Oc1ccccc1[C@@H]2n1cccc1 ZINC000029252634 182557615 /nfs/dbraw/zinc/55/76/15/182557615.db2.gz FWWGEQNXTMIANH-HNNXBMFYSA-N 1 0 312.373 2.008 1 30 DEEFRO CCCCCCCCCC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O ZINC000036349023 581096794 /nfs/dbraw/zinc/09/67/94/581096794.db2.gz QOGWZNSUODQRIH-SIRPWMCASA-N 1 0 301.471 2.208 1 30 DEEFRO NC(=S)NC1CC[NH+](CCc2c[nH]c3ccccc23)CC1 ZINC000027986588 182502236 /nfs/dbraw/zinc/50/22/36/182502236.db2.gz IBWTWMDOOHXUSH-UHFFFAOYSA-N 1 0 302.447 2.419 1 30 DEEFRO CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000013154958 401797220 /nfs/dbraw/zinc/79/72/20/401797220.db2.gz OYBMWAADGKMVPE-BPUTZDHNSA-O 1 0 319.425 2.077 1 30 DEEFRO CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(CO)cc12 ZINC000035567090 520178273 /nfs/dbraw/zinc/17/82/73/520178273.db2.gz HXYYJPLPXWLAMQ-JMIUGGIZSA-N 1 0 301.394 2.089 1 30 in-vitro DEEFRO N#C[C@]1(NC(=O)[C@H]([NH3+])Cc2cccs2)C[C@H]1c1ccccc1 ZINC000040917110 183147879 /nfs/dbraw/zinc/14/78/79/183147879.db2.gz FUYOZZGSCQXNCB-ZMSDIMECSA-N 1 0 311.410 2.184 1 30 DEEFRO CC1=C(OCCC[n+]2ccn(C)c2)C(=O)c2ccccc2C1=O ZINC000095558248 185380059 /nfs/dbraw/zinc/38/00/59/185380059.db2.gz KQVREOAELYBNKM-UHFFFAOYSA-N 1 0 311.361 2.073 1 30 DEEFRO COc1nc(C)c2c(C)[n+](Cc3ccccc3)cnc2c1C#N ZINC000072124661 191042353 /nfs/dbraw/zinc/04/23/53/191042353.db2.gz JVNVERWPDSCNLW-UHFFFAOYSA-N 1 0 304.353 2.336 1 30 DEEFRO Brc1cc(CO/N=C/[C@H]2C[NH+]3CCC2CC3)on1 ZINC000026727695 182452039 /nfs/dbraw/zinc/45/20/39/182452039.db2.gz SLINRKKQSIZOEE-XPWNQWCVSA-N 1 0 314.183 2.281 1 30 DEEFRO C=C(C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1 ZINC000085549840 290899791 /nfs/dbraw/zinc/89/97/91/290899791.db2.gz QTSPWKJLURDQKC-OLEVXBPZSA-N 1 0 323.481 2.005 1 30 biogenic,in-vitro DEEFRO N#Cc1ccc(-c2cnc3ccc(N[C@@H]4CCC[NH2+]C4)nn32)cc1 ZINC000040954025 183150889 /nfs/dbraw/zinc/15/08/89/183150889.db2.gz IFPOOFCCNJJYIN-OAHLLOKOSA-N 1 0 318.384 2.432 1 30 DEEFRO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1 ZINC000022001717 182303093 /nfs/dbraw/zinc/30/30/93/182303093.db2.gz CDLMXIVZYYTINZ-UHFFFAOYSA-N 1 0 309.329 2.099 1 30 DEEFRO C[C@@H](C#CC[N+](C)(C)C)N(C)C(=O)Cc1cccc(Cl)c1 ZINC000013650855 717109102 /nfs/dbraw/zinc/10/91/02/717109102.db2.gz HEUYCAUHNXXZNI-AWEZNQCLSA-N 1 0 307.845 2.439 1 30 DEEFRO CC(C)[C@@H](CO)[N@H+](C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000096941773 185393235 /nfs/dbraw/zinc/39/32/35/185393235.db2.gz JHAWJYVGMIDAAA-HYVNUMGLSA-N 1 0 318.417 2.080 1 30 DEEFRO COC1=C2c3cc4c(cc3CC[N@@H+]3CCC[C@@]23CC1=O)OCO4 ZINC000014558308 560222354 /nfs/dbraw/zinc/22/23/54/560222354.db2.gz WFWGZFCOGHDGAJ-GOSISDBHSA-N 1 0 313.353 2.136 1 30 biogenic,in-vitro DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323470 581096977 /nfs/dbraw/zinc/09/69/77/581096977.db2.gz QOGWZNSUODQRIH-UUAJXVIYSA-N 1 0 301.471 2.208 1 30 DEEFRO CCCCCCCCCC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000036349030 581096898 /nfs/dbraw/zinc/09/68/98/581096898.db2.gz QOGWZNSUODQRIH-FIDHJVLJSA-N 1 0 301.471 2.208 1 30 DEEFRO N#C[C@@]1(NC(=O)[C@@H]([NH3+])Cc2cccs2)C[C@@H]1c1ccccc1 ZINC000040404481 183062240 /nfs/dbraw/zinc/06/22/40/183062240.db2.gz FUYOZZGSCQXNCB-VYDXJSESSA-N 1 0 311.410 2.184 1 30 in-vivo DEEFRO CCC[NH2+]C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12 ZINC000096910774 185390879 /nfs/dbraw/zinc/39/08/79/185390879.db2.gz YSRSQUAISYONDE-LQEUCBJPSA-N 1 0 305.418 2.432 1 30 DEEFRO CNC(=[NH2+])[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 ZINC000049772280 183758112 /nfs/dbraw/zinc/75/81/12/183758112.db2.gz AYYJOMJXIZOOMC-LJQANCHMSA-N 1 0 322.456 2.360 1 30 DEEFRO COC1=C(C)C(=O)O[C@@]12C(=O)C(C)=C1CCCC[N@@H+]3CCC[C@@]132 ZINC000095912491 560057130 /nfs/dbraw/zinc/05/71/30/560057130.db2.gz YRGLLFADJRHUKM-ROUUACIJSA-N 1 0 317.385 2.120 1 30 biogenic,in-vitro DEEFRO CCCCCNC(N)=[NH+]NC=C1C=Nc2ccc(OC)cc21 ZINC000013118243 401796438 /nfs/dbraw/zinc/79/64/38/401796438.db2.gz JWXDRFUZDKKGDV-QXMHVHEDSA-N 1 0 301.394 2.351 3 30 DEEFRO CCCCCCNC(=O)C1(C#N)SCC([NH+](C)C)CS1 ZINC000103190165 185437578 /nfs/dbraw/zinc/43/75/78/185437578.db2.gz DMLBFKPKALWHAP-UHFFFAOYSA-N 1 0 315.508 2.313 1 30 DEEFRO CCCCCCCCCC[NH2+][C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O ZINC000036323474 581096804 /nfs/dbraw/zinc/09/68/04/581096804.db2.gz QOGWZNSUODQRIH-HMDCTGQHSA-N 1 0 301.471 2.208 1 30 DEEFRO CCNC(=[NH2+])Nc1nc(-c2cccc(CNC(C)=O)c2)cs1 ZINC000003930647 181058030 /nfs/dbraw/zinc/05/80/30/181058030.db2.gz AFFLTLMYNTVPHJ-UHFFFAOYSA-N 1 0 317.418 2.002 1 30 DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169346641 581097011 /nfs/dbraw/zinc/09/70/11/581097011.db2.gz QOGWZNSUODQRIH-WRQOLXDDSA-N 1 0 301.471 2.208 1 30 DEEFRO CC(=O)Nc1ccc(/C(C)=N/OC[C@H](O)C[NH2+]C(C)(C)C)cc1 ZINC000169329131 197742940 /nfs/dbraw/zinc/74/29/40/197742940.db2.gz JBMUWOWPVPHITP-DDLUMYACSA-N 1 0 321.421 2.135 1 30 DEEFRO C#CCOc1cc(N)c(Cl)cc1C(=O)NCC[NH+](CC)CC ZINC000029331376 182560717 /nfs/dbraw/zinc/56/07/17/182560717.db2.gz PALUTDFYUXJQGI-UHFFFAOYSA-N 1 0 323.824 2.006 1 30 DEEFRO COC1=C(C)C[C@H]2C[C@H](O)/C3=C/CC[N@H+](C)CCC[C@@]32C1=O ZINC000033954982 560087799 /nfs/dbraw/zinc/08/77/99/560087799.db2.gz QVPREBHRCCEOMO-ARKPGUMASA-N 1 0 305.418 2.289 1 30 biogenic,in-vitro DEEFRO C#Cc1ccc(N2CC[NH+](C[C@H]3C=NN4C=CC=C[C@@H]34)CC2)cc1 ZINC000040584703 183106152 /nfs/dbraw/zinc/10/61/52/183106152.db2.gz AREIGLVVBYCXNP-QUCCMNQESA-N 1 0 318.424 2.160 1 30 DEEFRO COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@@H+]3CCC[C@@]132 ZINC000059241017 560082403 /nfs/dbraw/zinc/08/24/03/560082403.db2.gz YRGLLFADJRHUKM-ZWKOTPCHSA-N 1 0 317.385 2.120 1 30 biogenic,in-vitro DEEFRO O=C(/C=C/c1ccc(C[NH2+]CCOc2ccccc2)cc1)NO ZINC000013528185 581101869 /nfs/dbraw/zinc/10/18/69/581101869.db2.gz LTSQRCBVRANAJI-ZHACJKMWSA-N 1 0 312.369 2.374 1 30 DEEFRO O=C(C#Cc1cccc2ccccc12)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103239144 185440159 /nfs/dbraw/zinc/44/01/59/185440159.db2.gz IQZIDAXOLISIFT-IYBDPMFKSA-N 1 0 304.393 2.259 1 30 DEEFRO N#Cc1ccc2ncc(-c3cccc(NC4CC[NH2+]CC4)n3)n2c1 ZINC000029045092 182549830 /nfs/dbraw/zinc/54/98/30/182549830.db2.gz PASHZAODQHXVOG-UHFFFAOYSA-N 1 0 318.384 2.432 1 30 DEEFRO CCCCCCCn1cc(CNC(=O)C[NH+](CC)CC)nn1 ZINC000095554895 185379675 /nfs/dbraw/zinc/37/96/75/185379675.db2.gz HIBRTWHEVCYEKA-UHFFFAOYSA-N 1 0 309.458 2.207 1 30 DEEFRO CC(=O)Nc1ccc(/C(C)=N/OC[C@@H](O)C[NH2+]C(C)(C)C)cc1 ZINC000169329129 197742223 /nfs/dbraw/zinc/74/22/23/197742223.db2.gz JBMUWOWPVPHITP-DORSJAEJSA-N 1 0 321.421 2.135 1 30 DEEFRO N#Cc1ccc2ncc(-c3cccc(N[C@@H]4CCC[NH2+]C4)n3)n2c1 ZINC000029045660 182549723 /nfs/dbraw/zinc/54/97/23/182549723.db2.gz FTJOPHNWZXDMKE-CQSZACIVSA-N 1 0 318.384 2.432 1 30 DEEFRO NC(=[NH2+])N=NC(=CCc1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000064559644 184299553 /nfs/dbraw/zinc/29/95/53/184299553.db2.gz JCFWPERBBIONHE-WSQSNKJNSA-N 1 0 309.329 2.495 1 30 DEEFRO CC(C)[C@H](CO)[N@H+](C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O ZINC000096941774 185393149 /nfs/dbraw/zinc/39/31/49/185393149.db2.gz JHAWJYVGMIDAAA-BHYGNILZSA-N 1 0 318.417 2.080 1 30 DEEFRO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 ZINC000013154959 519825898 /nfs/dbraw/zinc/82/58/98/519825898.db2.gz OYBMWAADGKMVPE-IMJJTQAJSA-O 1 0 319.425 2.077 1 30 DEEFRO CCCCCCCCCC[NH2+][C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000253636779 581096744 /nfs/dbraw/zinc/09/67/44/581096744.db2.gz QOGWZNSUODQRIH-BQJWPVKWSA-N 1 0 301.471 2.208 1 30 DEEFRO C[S@+](CCCc1c[nH]c2ccccc12)CC[C@@H]([NH3+])C(=O)[O-] ZINC000029247991 182557770 /nfs/dbraw/zinc/55/77/70/182557770.db2.gz CPPCHVGQMUOCCS-SZNDQCEHSA-O 1 0 307.439 2.151 1 30 DEEFRO C/C(=N\OC[C@H](O)C[NH+]1CCCCC1)c1nc2ccccc2o1 ZINC000042921052 183318660 /nfs/dbraw/zinc/31/86/60/183318660.db2.gz SXZXKKIJIARIES-NFECSFHCSA-N 1 0 317.389 2.415 1 30 DEEFRO C/C(=N\OC[C@@H](O)C[NH2+]C(C)(C)C)c1ccc([N+](=O)[O-])cc1 ZINC000169325238 197741757 /nfs/dbraw/zinc/74/17/57/197741757.db2.gz LMNWNWKGQGUATF-MPMPPSQCSA-N 1 0 309.366 2.084 1 30 DEEFRO c1nn(-c2ccncc2)c2ncnc(N=NCc3ccncc3)c12 ZINC000003938376 181057983 /nfs/dbraw/zinc/05/79/83/181057983.db2.gz WAHXVGFYFFAZMC-ZVBGSRNCSA-N 1 0 316.328 2.052 1 30 DEEFRO CCCCCCCCCCC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)[NH2+]1 ZINC000043523774 183370325 /nfs/dbraw/zinc/37/03/25/183370325.db2.gz CFTMRMOTWVSRCS-NCOADZHNSA-N 1 0 301.471 2.352 1 30 DEEFRO N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[NH2+]C4)nn32)cc1 ZINC000040954027 183151020 /nfs/dbraw/zinc/15/10/20/183151020.db2.gz IFPOOFCCNJJYIN-HNNXBMFYSA-N 1 0 318.384 2.432 1 30 DEEFRO C/C(=N\OC[C@@H](O)C[NH+]1CCCCC1)c1nc2ccccc2o1 ZINC000042921054 183318176 /nfs/dbraw/zinc/31/81/76/183318176.db2.gz SXZXKKIJIARIES-ITRAFESCSA-N 1 0 317.389 2.415 1 30 DEEFRO