smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C#C[C@@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000001640777 201358580 /nfs/dbraw/zinc/35/85/80/201358580.db2.gz GBTXSVZHHMYRNF-ICSRJNTNSA-N 1 0 325.408 2.091 1 30 EEEFRO C=CCC[NH+]1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1 ZINC000022940353 212337641 /nfs/dbraw/zinc/33/76/41/212337641.db2.gz XYJZEMYDBLYKMK-OAQYLSRUSA-N 1 0 342.483 2.437 1 30 EEEFRO NC(=[NH2+])NN=C1c2ccccc2C[C@@H]1Sc1nc2ccccc2[nH]1 ZINC000101277709 204004115 /nfs/dbraw/zinc/00/41/15/204004115.db2.gz OLXDFULPBKAYAM-UGHXVNEISA-N 1 0 336.424 2.257 1 30 EEEFRO CC(C)(C)c1cc(I)c(O)c(CNC(N)=[NH2+])c1 ZINC000027860098 202159845 /nfs/dbraw/zinc/15/98/45/202159845.db2.gz RVOXYPROGRURTG-UHFFFAOYSA-N 1 0 347.200 2.068 1 30 EEEFRO CC(C)NC(=[NH2+])NC(N)=NOCCCOc1cccc2ccccc21 ZINC000027299153 202153703 /nfs/dbraw/zinc/15/37/03/202153703.db2.gz ZVKJURGLPBQTFE-UHFFFAOYSA-N 1 0 343.431 2.377 1 30 EEEFRO Cc1ccc2n(C)c(-c3ccc(C=NNC4=NCCCN4)cc3)c[n+]2c1 ZINC000026835194 202149003 /nfs/dbraw/zinc/14/90/03/202149003.db2.gz PAGBNLZOAKQCRE-FSJBWODESA-N 1 0 347.446 2.012 1 30 EEEFRO CC(C)[NH2+]C[C@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@@]12O ZINC000169342283 206551833 /nfs/dbraw/zinc/55/18/33/206551833.db2.gz RTKLMTIRQZCKHN-IZJDMMHXSA-N 1 0 332.444 2.169 1 30 EEEFRO COc1ccc2c(c1OC(C)=O)C1=CC(=O)CC[C@]13CC[NH2+][C@H]3C2 ZINC000001611735 201514006 /nfs/dbraw/zinc/51/40/06/201514006.db2.gz ITOZXSNVASSYGQ-LPHOPBHVSA-N 1 0 327.380 2.271 1 30 EEEFRO CCCC[C@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H]([NH3+])CS ZINC000022938318 212338524 /nfs/dbraw/zinc/33/85/24/212338524.db2.gz XNUGRKDPRCDTJX-SJORKVTESA-N 1 0 335.517 2.260 1 30 EEEFRO O=C(C=Cc1ccc(C[NH2+]CCc2c[nH]c3ncccc23)cc1)NO ZINC000072114138 216011192 /nfs/dbraw/zinc/01/11/92/216011192.db2.gz NPRMIAORLQQEDL-BQYQJAHWSA-N 1 0 336.395 2.414 1 30 EEEFRO CO[C@@]1(C#C[C@](O)(c2ccccc2)c2ccncc2)C[NH+]2CCC1CC2 ZINC000028563976 212625110 /nfs/dbraw/zinc/62/51/10/212625110.db2.gz NSEVJPOKAGLQCK-VXKWHMMOSA-N 1 0 348.446 2.432 1 30 EEEFRO CCc1cc(O)cc(C)c1[C@@H]1C[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C1 ZINC000028714258 212634079 /nfs/dbraw/zinc/63/40/79/212634079.db2.gz WTKNIKWBYCOFSL-ZOBUZTSGSA-N 1 0 327.428 2.223 1 30 EEEFRO CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCO)CC1)c1ccccc1 ZINC000022927197 212335797 /nfs/dbraw/zinc/33/57/97/212335797.db2.gz NSRKKRFXMCQGMY-FQEVSTJZSA-N 1 0 329.488 2.494 1 30 EEEFRO C=C(C)OC(=O)[C@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000040848025 213393821 /nfs/dbraw/zinc/39/38/21/213393821.db2.gz KYNLTFRMKGZMBW-VIQHNZTISA-N 1 0 332.444 2.175 1 30 EEEFRO N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C#N)cc21 ZINC000026737604 212532975 /nfs/dbraw/zinc/53/29/75/212532975.db2.gz VPBLLQSQRUGABR-UHFFFAOYSA-N 1 0 339.325 2.372 1 30 EEEFRO CC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H]([NH3+])CS ZINC000022938332 212337295 /nfs/dbraw/zinc/33/72/95/212337295.db2.gz QHEJXFYXXWVDRL-CVEARBPZSA-N 1 0 335.517 2.097 1 30 EEEFRO O=C(C[N+]1(C[C@@H](O)c2ccccc2)CCOCC1)c1ccccc1 ZINC000036381172 213092107 /nfs/dbraw/zinc/09/21/07/213092107.db2.gz KIODMQGFGSAVJP-LJQANCHMSA-N 1 0 326.416 2.450 1 30 EEEFRO C=C[C@@]12C[NH2+]CC[C@@H]1[C@](C(=O)OC)(c1cc3ccccc3[nH]1)CO2 ZINC000014693450 211753056 /nfs/dbraw/zinc/75/30/56/211753056.db2.gz KZLFAYYOKRWYDO-IPELMVKDSA-N 1 0 326.396 2.143 1 30 EEEFRO CC[NH+](CC)CCC[C@H](C)Nc1ncnc2c1C(=O)C(OC)=CC2=O ZINC000027523141 212561060 /nfs/dbraw/zinc/56/10/60/212561060.db2.gz CENAUQJRBYLTJY-LBPRGKRZSA-N 1 0 346.431 2.308 1 30 EEEFRO C=CC[NH+]=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CCOC ZINC000015935434 211870194 /nfs/dbraw/zinc/87/01/94/211870194.db2.gz IEVFHLVLBVQGHO-KRWDZBQOSA-N 1 0 343.427 2.268 3 30 EEEFRO COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=C[C@@]14O[C@H]4C[N@@H+]3CCC2 ZINC000031719784 560089530 /nfs/dbraw/zinc/08/95/30/560089530.db2.gz JCKPCZAYDZJZIL-GAZPGATBSA-N 1 0 343.423 2.273 1 30 biogenic,in-vitro EEEFRO C=C1C[C@]23CC(=O)[C@@H]4[C@]56CC(=O)C[C@@]4(C)C[N@@H+](C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36 ZINC000095910365 560058885 /nfs/dbraw/zinc/05/88/85/560058885.db2.gz MAYJMKOWBZXVIJ-AONQXHEUSA-N 1 0 339.435 2.026 1 30 biogenic,in-vitro EEEFRO N#C[C@@]1(NC(=O)[C@@H]([NH3+])Cc2sccc2F)C[C@@H]1c1ccccc1 ZINC000040402912 213298738 /nfs/dbraw/zinc/29/87/38/213298738.db2.gz UUKJIEBFYVGYRF-IFIJOSMWSA-N 1 0 329.400 2.323 1 30 EEEFRO O=C(C=Cc1ccc(C[NH2+]CCc2c[nH]c3cccnc23)cc1)NO ZINC000072113201 216011561 /nfs/dbraw/zinc/01/15/61/216011561.db2.gz IFTQEXVGUHQLPH-BQYQJAHWSA-N 1 0 336.395 2.414 1 30 EEEFRO COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=C[C@]14O[C@@H]4C[N@@H+]3CCC2 ZINC000095911275 560058241 /nfs/dbraw/zinc/05/82/41/560058241.db2.gz JCKPCZAYDZJZIL-WEFJBSGNSA-N 1 0 343.423 2.273 1 30 biogenic,in-vitro EEEFRO CC(C)[NH2+]C[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@]12O ZINC000026944095 202150183 /nfs/dbraw/zinc/15/01/83/202150183.db2.gz RTKLMTIRQZCKHN-DJYWVDBBSA-N 1 0 332.444 2.169 1 30 EEEFRO C=CCNC(=N)NN=Cc1ccc(-c2c[n+]3ccccc3n2C)cc1 ZINC000026826151 202149338 /nfs/dbraw/zinc/14/93/38/202149338.db2.gz RKDHRMHVXRMTBM-LPYMAVHISA-N 1 0 333.419 2.065 1 30 EEEFRO COc1cc2c(cc1OC)[C@]13CC[N@H+](C)[C@]1(C=C(OC)C(=O)C3)CC2 ZINC000095914935 560055328 /nfs/dbraw/zinc/05/53/28/560055328.db2.gz XWTJDHWJXSZTLM-UXHICEINSA-N 1 0 343.423 2.465 1 30 biogenic,in-vitro EEEFRO C=C(C)C#C[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000001640778 201359061 /nfs/dbraw/zinc/35/90/61/201359061.db2.gz GBTXSVZHHMYRNF-UYAOXDASSA-N 1 0 325.408 2.091 1 30 EEEFRO COc1ccccc1NCC[NH2+]Cc1ccc(/C=C/C(=O)NO)cc1 ZINC000013528188 581100222 /nfs/dbraw/zinc/10/02/22/581100222.db2.gz NHVFHHKXUUGRHH-ZHACJKMWSA-N 1 0 341.411 2.416 1 30 EEEFRO C#Cc1cccc(Nc2ncnn3ccc(CN4CCC([NH3+])CC4)c23)c1 ZINC000066252028 215026306 /nfs/dbraw/zinc/02/63/06/215026306.db2.gz RKUHGVDFHLNNLT-UHFFFAOYSA-N 1 0 346.438 2.377 1 30 EEEFRO Cc1ccccc1-n1c(CSC(N)=[NH+]N)nc2ccccc2c1=O ZINC000002000879 201358917 /nfs/dbraw/zinc/35/89/17/201358917.db2.gz WDDXKIXOGHVZPC-UHFFFAOYSA-N 1 0 339.424 2.116 1 30 EEEFRO COc1ccc2c(c1OC(C)=O)C1=CC(=O)CC[C@]13CC[NH2+][C@@H]3C2 ZINC000001611736 201514342 /nfs/dbraw/zinc/51/43/42/201514342.db2.gz ITOZXSNVASSYGQ-APWZRJJASA-N 1 0 327.380 2.271 1 30 EEEFRO C=CC[NH2+]C[C@@H](O)COc1ccc2c(c1)oc1ccccc1c2=O ZINC000038691906 213220378 /nfs/dbraw/zinc/22/03/78/213220378.db2.gz QUAWTSJEZZGHFW-CYBMUJFWSA-N 1 0 325.364 2.462 1 30 EEEFRO CC(C)[NH2+]C[C@@H](O)CO/N=C1/c2ccccc2[C@H]2CCCC[C@@]12O ZINC000169342282 206552437 /nfs/dbraw/zinc/55/24/37/206552437.db2.gz RTKLMTIRQZCKHN-XTRJLOQSSA-N 1 0 332.444 2.169 1 30 EEEFRO CCNC(=N)NN=Cc1ccc(-c2c[n+]3ccc(C)cc3n2C)cc1 ZINC000026828020 202149020 /nfs/dbraw/zinc/14/90/20/202149020.db2.gz OQZJHNWMWMGJQY-WSDLNYQXSA-N 1 0 335.435 2.207 1 30 EEEFRO CCCCCCCCCCCC(=O)NCCC[N+](N)([NH3+])CC(=O)[O-] ZINC000087528576 717137306 /nfs/dbraw/zinc/13/73/06/717137306.db2.gz AWLNSWJVBZROPZ-UHFFFAOYSA-O 1 0 345.508 2.062 1 30 in-vitro EEEFRO O=C(/C=C/c1ccc2c(c1)C[N@@H+](CCc1cnn3ccccc13)C2)NO ZINC000072176496 216064953 /nfs/dbraw/zinc/06/49/53/216064953.db2.gz KMTIRMHMRODSJK-FNORWQNLSA-N 1 0 348.406 2.411 1 30 EEEFRO C=CCC[NH+]1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1 ZINC000022940350 212337267 /nfs/dbraw/zinc/33/72/67/212337267.db2.gz XYJZEMYDBLYKMK-NRFANRHFSA-N 1 0 342.483 2.437 1 30 EEEFRO C=CC[n+]1c2sc(C(=O)OCC)c(C)n2c2ccccc2c1=O ZINC000001636467 209771132 /nfs/dbraw/zinc/77/11/32/209771132.db2.gz PEHOYMFACWVTSH-UHFFFAOYSA-N 1 0 329.401 2.473 1 30 EEEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]([NH3+])Cc1ccccc1C(F)(F)F ZINC000103242319 219274351 /nfs/dbraw/zinc/27/43/51/219274351.db2.gz GGXMRDYJBWYCMY-GVXVVHGQSA-N 1 0 329.297 2.038 1 30 EEEFRO C=CC[N@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177531 213073908 /nfs/dbraw/zinc/07/39/08/213073908.db2.gz OLKZDWYIZCZYLB-QZWWFDLISA-N 1 0 329.396 2.424 1 30 EEEFRO N#Cc1cccc(C[N@@H+]2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1 ZINC000012474367 211390317 /nfs/dbraw/zinc/39/03/17/211390317.db2.gz LRYGOSLHXMDDBW-HXUWFJFHSA-N 1 0 349.434 2.326 3 30 EEEFRO CN1C(=O)[C@@H](C[NH+]2CCCCC2)C[C@H]1C#Cc1ccc2c(c1)CCO2 ZINC000040845864 213393278 /nfs/dbraw/zinc/39/32/78/213393278.db2.gz BSAYMXGAHRLDCA-RTBURBONSA-N 1 0 338.451 2.306 1 30 EEEFRO Cc1ccc(/C(=N/O)N2CC[C@@H]([NH+](C)C)C2)c(Oc2cccnc2)n1 ZINC000072101684 216008368 /nfs/dbraw/zinc/00/83/68/216008368.db2.gz RFNNXGWSOILSGH-GICLCMKGSA-N 1 0 341.415 2.349 1 30 EEEFRO C=C(C)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@@]1(O)CCNC(=[NH2+])NC)[C@]2(C)O ZINC000085549817 560071859 /nfs/dbraw/zinc/07/18/59/560071859.db2.gz MKBHWZDZALSUAF-KUQQVBAHSA-N 1 0 349.519 2.251 1 30 biogenic,in-vitro EEEFRO C=CCCO[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000103269016 219280642 /nfs/dbraw/zinc/28/06/42/219280642.db2.gz PGVLINOSQFPUMG-VNTMZGSJSA-N 1 0 341.407 2.349 1 30 EEEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]([NH3+])Cc1csc(-c2ccccc2)n1 ZINC000103248363 219275700 /nfs/dbraw/zinc/27/57/00/219275700.db2.gz FXZKDUJFTODIHQ-QEJZJMRPSA-N 1 0 344.415 2.142 1 30 EEEFRO C=CCc1cc(CNC(=O)CC)ccc1OC[C@H](O)C[NH2+]C(C)C ZINC000169335426 527239435 /nfs/dbraw/zinc/23/94/35/527239435.db2.gz QFFLOJZKMQLTQU-QGZVFWFLSA-N 1 0 334.460 2.179 1 30 EEEFRO O=C1c2[nH]cc3c2C(=[NH+]CC3)C=C1NCCc1ccc2c(c1)OCO2 ZINC000029124219 202181560 /nfs/dbraw/zinc/18/15/60/202181560.db2.gz IOKQNUTWBDBIMT-UHFFFAOYSA-N 1 0 335.363 2.001 1 30 EEEFRO COC1=C[C@@]23CC[N@H+](C)[C@@H](Cc4cc5c(cc42)OCO5)[C@@H]3CC1=O ZINC000014587535 560222532 /nfs/dbraw/zinc/22/25/32/560222532.db2.gz CQOIKQRNRZTGLJ-NJSLBKSFSA-N 1 0 327.380 2.033 1 30 biogenic,in-vitro EEEFRO N#Cc1cccc(-c2ccc(-c3ccccc3)n2CC(=O)NC(N)=[NH2+])c1 ZINC000029039770 202180667 /nfs/dbraw/zinc/18/06/67/202180667.db2.gz BPSSSXZPLIFAFY-UHFFFAOYSA-N 1 0 343.390 2.494 1 30 EEEFRO CCCC[NH2+][C@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O ZINC000029134717 202182372 /nfs/dbraw/zinc/18/23/72/202182372.db2.gz PWJHHLDOTFKWMM-KBXCAEBGSA-N 1 0 329.396 2.248 1 30 EEEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CC[NH2+]C1 ZINC000034987565 202282156 /nfs/dbraw/zinc/28/21/56/202282156.db2.gz SNHWQAPINSMLNB-IZPAUZPXSA-N 1 0 328.416 2.432 1 30 EEEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[NH+](C)C ZINC000034987454 202282099 /nfs/dbraw/zinc/28/20/99/202282099.db2.gz FDTJPEFUCCISMT-CSKARUKUSA-N 1 0 330.432 2.459 1 30 EEEFRO CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)C[NH+]2CCC1CC2 ZINC000028563568 212625030 /nfs/dbraw/zinc/62/50/30/212625030.db2.gz ZGBSEJYQXDWFRF-FGZHOGPDSA-N 1 0 348.446 2.432 1 30 EEEFRO CCCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)[NH2+]1 ZINC000049881930 214035498 /nfs/dbraw/zinc/03/54/98/214035498.db2.gz PEMMQZWMTJRCAR-OYSTVDSJSA-N 1 0 345.524 2.103 1 30 EEEFRO CC#CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1C[NH3+] ZINC000029047985 212649980 /nfs/dbraw/zinc/64/99/80/212649980.db2.gz FCURKYXBYVWDLH-FXAWDEMLSA-N 1 0 326.440 2.100 1 30 EEEFRO Cc1ccc2n(C)c(C=Cc3ccc(C=NNC(N)N=O)cc3)c[n+]2c1 ZINC000040472472 213309893 /nfs/dbraw/zinc/30/98/93/213309893.db2.gz ORWLNGOHRNHGHI-UXQBEKABSA-N 1 0 349.418 2.080 1 30 EEEFRO CC(C)(C)C(=O)CC1([NH2+]CC(=O)N2[C@@H](C#N)CC[C@H]2C#N)CCCC1 ZINC000036310848 213083558 /nfs/dbraw/zinc/08/35/58/213083558.db2.gz DXPKEVJIZJQCLD-GASCZTMLSA-N 1 0 344.459 2.301 1 30 EEEFRO COCC(=O)N1CCC2(CCC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000003956085 210095436 /nfs/dbraw/zinc/09/54/36/210095436.db2.gz VPJYWROPQZDYKZ-UHFFFAOYSA-N 1 0 341.455 2.409 1 30 EEEFRO COc1ccc2c(c1O)[C@@]13C=C(OC)C(=O)C[C@H]1[C@@H](C2)[N@@H+](C)CC3 ZINC000038214211 560086164 /nfs/dbraw/zinc/08/61/64/560086164.db2.gz OWDQPILTDJLGCN-QUJCMNEKSA-N 1 0 329.396 2.018 1 30 biogenic,in-vitro EEEFRO NC(=[NH2+])NN=C1c2ccccc2C[C@H]1Sc1nc2ccccc2[nH]1 ZINC000101277711 219121261 /nfs/dbraw/zinc/12/12/61/219121261.db2.gz OLXDFULPBKAYAM-CVZTXRPJSA-N 1 0 336.424 2.257 1 30 EEEFRO Cc1cc[n+]2cc(-c3ccc(C=NNC4=NCCCN4)cc3)n(C)c2c1 ZINC000026830250 212535997 /nfs/dbraw/zinc/53/59/97/212535997.db2.gz CDFLYVBMPYARQF-YDZHTSKRSA-N 1 0 347.446 2.012 1 30 EEEFRO C=C[C@@]1(O)C[N@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000004097379 210119182 /nfs/dbraw/zinc/11/91/82/210119182.db2.gz BSRUJCFCZKMFMB-ZNYHDOEXSA-N 1 0 340.423 2.288 1 30 endogenous,in-man EEEFRO C=C[C@]1(O)C[N@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000022061177 212274044 /nfs/dbraw/zinc/27/40/44/212274044.db2.gz BSRUJCFCZKMFMB-YFMMTPMMSA-N 1 0 340.423 2.288 1 30 EEEFRO COc1ccc2c(CCNC(=[NH2+])Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000053246714 214172073 /nfs/dbraw/zinc/17/20/73/214172073.db2.gz MBTYAIBNXXIOCM-UHFFFAOYSA-N 1 0 338.415 2.362 1 30 EEEFRO CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CC[NH2+]C1 ZINC000034987566 213003686 /nfs/dbraw/zinc/00/36/86/213003686.db2.gz SNHWQAPINSMLNB-OWNNVSBGSA-N 1 0 328.416 2.432 1 30 EEEFRO CS(=O)(=O)N1CCC2(CCC[N@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000003956071 210095011 /nfs/dbraw/zinc/09/50/11/210095011.db2.gz GNJRSSDTRIXAPO-UHFFFAOYSA-N 1 0 347.484 2.196 1 30 EEEFRO C[NH+](C)CCCO/N=C1\c2ccccc2-n2c1nc1ccccc1c2=O ZINC000026378245 212516999 /nfs/dbraw/zinc/51/69/99/212516999.db2.gz RFAZEUVPHGJZFE-RELWKKBWSA-N 1 0 348.406 2.420 1 30 EEEFRO C[C@@H]1[C@@H](CO)C[C@@H]2CC3=C(CCCCNC(N)=[NH2+])C(=O)C[C@@]31C2(C)C ZINC000085549642 560071882 /nfs/dbraw/zinc/07/18/82/560071882.db2.gz JACXVAGUXWETDD-AVUKIGBWSA-N 1 0 347.503 2.380 1 30 biogenic,in-vitro EEEFRO N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]([NH3+])Cc1ccc(C(F)(F)F)cc1 ZINC000103241551 219274700 /nfs/dbraw/zinc/27/47/00/219274700.db2.gz MEPRZPLBMXAVKQ-AVGNSLFASA-N 1 0 329.297 2.038 1 30 EEEFRO CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CC[NH2+]3)c2)c1 ZINC000103281519 219282108 /nfs/dbraw/zinc/28/21/08/219282108.db2.gz RAILHHVYJQPGHG-KRWDZBQOSA-N 1 0 325.387 2.427 1 30 EEEFRO CC(C)[C@](C#N)(CCC[NH+]1CCN(CCO)CC1)c1ccccc1 ZINC000022927193 212336150 /nfs/dbraw/zinc/33/61/50/212336150.db2.gz NSRKKRFXMCQGMY-HXUWFJFHSA-N 1 0 329.488 2.494 1 30 EEEFRO N#Cc1ccc(N2C[C@H](C[NH3+])[C@@H](c3cc(F)ccc3F)CC2=O)cn1 ZINC000169312409 226240071 /nfs/dbraw/zinc/24/00/71/226240071.db2.gz LQGNBFOSBXWJMN-NHYWBVRUSA-N 1 0 342.349 2.327 1 30 EEEFRO C[n+]1c2ccccc2c(C[NH2+][C@H](CS)C(=O)[O-])c2ccccc21 ZINC000005614363 210500491 /nfs/dbraw/zinc/50/04/91/210500491.db2.gz MIWGSRCJYBHQTP-OAHLLOKOSA-O 1 0 327.429 2.290 1 30 EEEFRO N#C[C@@]1(NC(=O)[C@H]([NH3+])Cc2sccc2F)C[C@@H]1c1ccccc1 ZINC000040402909 213298439 /nfs/dbraw/zinc/29/84/39/213298439.db2.gz UUKJIEBFYVGYRF-MRRJBJDNSA-N 1 0 329.400 2.323 1 30 EEEFRO O=C(C[N+]1(C[C@H](O)c2ccccc2)CCOCC1)c1ccccc1 ZINC000038142118 213202167 /nfs/dbraw/zinc/20/21/67/213202167.db2.gz KIODMQGFGSAVJP-IBGZPJMESA-N 1 0 326.416 2.450 1 30 EEEFRO O=C(/C=C/c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1)NO ZINC000013528152 581101824 /nfs/dbraw/zinc/10/18/24/581101824.db2.gz YEHLSQKPDJZXTB-SOFGYWHQSA-N 1 0 340.379 2.266 1 30 EEEFRO CCN=C(NCC)NN=Cc1ccc(-c2c[n+]3ccccc3n2C)cc1 ZINC000026822500 202149274 /nfs/dbraw/zinc/14/92/74/202149274.db2.gz RTRQHCFQNBUAPU-OEAKJJBVSA-N 1 0 349.462 2.340 1 30 EEEFRO CC[C@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)NCc1ccc(C)cc1C ZINC000027315782 202154055 /nfs/dbraw/zinc/15/40/55/202154055.db2.gz ZBVDGGZJTGDHST-XKQJLSEDSA-N 1 0 337.533 2.181 1 30 EEEFRO C=C(C)C#C[C@](O)(C(=O)O[C@@H]1C2CC[NH+](CC2)[C@@H]1C)c1ccccc1 ZINC000005736020 201361985 /nfs/dbraw/zinc/36/19/85/201361985.db2.gz VAZMYEINDVOWBR-LKUPVBHCSA-N 1 0 339.435 2.480 1 30 EEEFRO Cc1ccc2n(C)c(-c3ccc(CN=Nc4cc(N)[nH]n4)cc3)c[n+]2c1 ZINC000026826141 202149411 /nfs/dbraw/zinc/14/94/11/202149411.db2.gz KUVAPDHHALORBU-UFFVCSGVSA-N 1 0 346.418 2.491 1 30 EEEFRO N#Cc1c(=N)n(-c2ccccc2)c(=O)n2c1[C@H]([NH+]1CCCC1)CCCC2 ZINC000053295978 214174802 /nfs/dbraw/zinc/17/48/02/214174802.db2.gz ADVWRHQQTDKLMY-QGZVFWFLSA-N 1 0 349.438 2.311 1 30 EEEFRO CC(C)[NH2+]C[C@H](O)CO/N=C1/c2ccccc2[C@@H]2CCCC[C@@]12O ZINC000169342280 527734847 /nfs/dbraw/zinc/73/48/47/527734847.db2.gz RTKLMTIRQZCKHN-GLCWXTKRSA-N 1 0 332.444 2.169 1 30 EEEFRO COC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1 ZINC000003539613 210049888 /nfs/dbraw/zinc/04/98/88/210049888.db2.gz GYLBFNOJMLTPTF-UHFFFAOYSA-O 1 0 337.302 2.001 3 30 EEEFRO N#C[C@H](CCCC[NH3+])NC(=O)c1ccc(OCc2ccncc2)cc1 ZINC000073138582 216354923 /nfs/dbraw/zinc/35/49/23/216354923.db2.gz PJEBPRWUSAIUEL-KRWDZBQOSA-N 1 0 338.411 2.412 1 30 EEEFRO NC(=[NH2+])Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000003874320 210082385 /nfs/dbraw/zinc/08/23/85/210082385.db2.gz YQPLKJCBEOVDBS-UHFFFAOYSA-N 1 0 341.459 2.360 1 30 in-vivo EEEFRO C=CCN1c2ccc(Cl)cc2C(=O)N(CC2CC[NH2+]CC2)CC1=O ZINC000095561615 218436754 /nfs/dbraw/zinc/43/67/54/218436754.db2.gz VHZBCYGTJRJSIP-UHFFFAOYSA-N 1 0 347.846 2.314 1 30 EEEFRO O=C(/C=C/c1ccc(C[NH2+]CCc2cnn3ccccc23)cc1)NO ZINC000072114285 216011436 /nfs/dbraw/zinc/01/14/36/216011436.db2.gz SSEWZEHHFFXSEU-CMDGGOBGSA-N 1 0 336.395 2.185 1 30 EEEFRO CC(C)N1CC(=O)N=C1NC(=[NH2+])Nc1ccc(Cl)c(Cl)c1 ZINC000072114310 216011752 /nfs/dbraw/zinc/01/17/52/216011752.db2.gz YOBMLFXWMMTJRV-UHFFFAOYSA-N 1 0 328.203 2.136 1 30 EEEFRO N#C[C@@H]1CC[C@H](c2ccccc2)N1C(=O)C[NH2+]C1(CO)CCCC1 ZINC000035949676 213053226 /nfs/dbraw/zinc/05/32/26/213053226.db2.gz QITGSVUBMFCQQD-DLBZAZTESA-N 1 0 327.428 2.137 1 30 EEEFRO O=C(/C=C/c1ccc(C[NH2+]CCc2cnc3ccccn23)cc1)NO ZINC000072114284 216011313 /nfs/dbraw/zinc/01/13/13/216011313.db2.gz UNPUPHZKXHNIRL-CMDGGOBGSA-N 1 0 336.395 2.185 1 30 EEEFRO COc1ccc(C[n+]2cnc3c(C#N)c(OC)nc(C)c3c2C)cc1 ZINC000072125723 216017066 /nfs/dbraw/zinc/01/70/66/216017066.db2.gz FZEUYQYHDUZRPF-UHFFFAOYSA-N 1 0 334.379 2.345 1 30 EEEFRO CO[C@]1(C#C[C@@](O)(c2ccccc2)c2ccccn2)C[NH+]2CCC1CC2 ZINC000028563813 212624956 /nfs/dbraw/zinc/62/49/56/212624956.db2.gz LLHFDYRCKMNGML-FGZHOGPDSA-N 1 0 348.446 2.432 1 30 EEEFRO C=CC[NH2+]C[C@H](O)COc1ccc2c(c1)oc1ccccc1c2=O ZINC000038691905 213221093 /nfs/dbraw/zinc/22/10/93/213221093.db2.gz QUAWTSJEZZGHFW-ZDUSSCGKSA-N 1 0 325.364 2.462 1 30 EEEFRO C=C(C)[C@@H]1C[C@H]2[C@H](CC[C@@]2(O)CCNC(=[NH2+])NC)[C@@]2(O)CC=C[C@@H]1C2 ZINC000085549844 560071887 /nfs/dbraw/zinc/07/18/87/560071887.db2.gz SYAVXIORAFJRNU-QRNRZKQXSA-N 1 0 347.503 2.171 1 30 biogenic,in-vitro EEEFRO CC[C@@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)NCc1ccc(C)cc1C ZINC000038311863 213207109 /nfs/dbraw/zinc/20/71/09/213207109.db2.gz ZBVDGGZJTGDHST-XYPHTWIQSA-N 1 0 337.533 2.181 1 30 EEEFRO CCCCCCCCc1ccc(NC(=O)[C@H]2[NH2+]C[C@@H](O)[C@@H]2O)cc1 ZINC000049695546 214027958 /nfs/dbraw/zinc/02/79/58/214027958.db2.gz IHMKXPTZEFZPAS-SQNIBIBYSA-N 1 0 334.460 2.222 1 30 EEEFRO C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1 ZINC000103172208 219265462 /nfs/dbraw/zinc/26/54/62/219265462.db2.gz IIWPQZHWXPANFJ-UHFFFAOYSA-O 1 0 330.795 2.182 1 30 EEEFRO C=CC[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177527 213074049 /nfs/dbraw/zinc/07/40/49/213074049.db2.gz OLKZDWYIZCZYLB-LTIDMASMSA-N 1 0 329.396 2.424 1 30 EEEFRO