smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c(C)nc(NC3=[NH+]CN(CCS)CN3)nc12 ZINC000020634375 202051097 /nfs/dbraw/zinc/05/10/97/202051097.db2.gz GJGFVHRXVVUETN-UHFFFAOYSA-N 1 2 332.433 1.465 40 30 EDEBLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)c1 ZINC000015674024 441207766 /nfs/dbraw/zinc/20/77/66/441207766.db2.gz YYEFNSXCNHUAGG-ZBFHGGJFSA-N 1 2 348.366 1.706 40 30 biogenic,in-vitro EDEBLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3cnccn3)no2)c1 ZINC000015674024 441207771 /nfs/dbraw/zinc/20/77/71/441207771.db2.gz YYEFNSXCNHUAGG-ZBFHGGJFSA-N 1 2 348.366 1.706 40 30 biogenic,in-vitro EDEBLO N#Cc1cccc(C(=O)N2CCc3[nH+]cc(Cn4cccn4)n3CC2)c1 ZINC000096196962 442070888 /nfs/dbraw/zinc/07/08/88/442070888.db2.gz QTRQERBNCCCPBZ-UHFFFAOYSA-N 1 2 346.394 1.698 40 30 EDEBLO C[C@H](O)C(=O)[C@H](O)C(=C[NH2+]Nc1ccccc1)NNc1ccccc1 ZINC000005734778 525843954 /nfs/dbraw/zinc/84/39/54/525843954.db2.gz LUUVKBNRGZNGPZ-XTFGQQSCSA-N 1 2 342.399 1.655 40 30 EDEBLO N#Cc1ccc(C(=O)N2CCn3c(Cn4cccn4)c[nH+]c3C2)cc1 ZINC000096201115 203863126 /nfs/dbraw/zinc/86/31/26/203863126.db2.gz RXWHKEPASKTFGD-UHFFFAOYSA-N 1 2 332.367 1.656 40 30 EDEBLO Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000020423493 212128120 /nfs/dbraw/zinc/12/81/20/212128120.db2.gz VULATZALGLRHSG-UHFFFAOYSA-N 1 2 346.822 1.500 40 30 EDEBLO [NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N\O)[C@@H]1O ZINC000008665755 441097450 /nfs/dbraw/zinc/09/74/50/441097450.db2.gz WPZDPSRIOXTUPX-FGWYAYKLSA-N 1 2 331.397 1.028 40 30 EDEBLO C[NH+]1CCN(c2nn(-c3ccccc3C(F)(F)F)nc2C#N)CC1 ZINC000256047610 443115486 /nfs/dbraw/zinc/11/54/86/443115486.db2.gz NKQAKRLMNAEJPV-UHFFFAOYSA-N 1 2 336.321 1.910 40 30 EDEBLO N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@H](C(=O)NCC3CC3)C2)c1 ZINC000585095850 448678828 /nfs/dbraw/zinc/67/88/28/448678828.db2.gz PGWKKBVEANWINI-KRWDZBQOSA-N 1 2 349.394 1.478 40 30 EDEBLO C=CCN1CCN(S(=O)(=O)c2cn(C)cn2)Cc2ccc[nH+]c21 ZINC000096045655 441995770 /nfs/dbraw/zinc/99/57/70/441995770.db2.gz GFOXADCZLHGWGV-UHFFFAOYSA-N 1 2 333.417 1.012 40 30 EDEBLO CN/N=C(\C)Cn1c(C[NH+]2CCCCC2)nc2ccccc2c1=O ZINC000255190302 443088863 /nfs/dbraw/zinc/08/88/63/443088863.db2.gz WHRDJKMGPSYYLL-KGENOOAVSA-N 1 2 327.432 1.978 40 30 EDEBLO N#Cc1cccc(C(=O)N2CCn3c(Cn4cncn4)c[nH+]c3C2)c1 ZINC000096201146 442075196 /nfs/dbraw/zinc/07/51/96/442075196.db2.gz FNXQRFJMJVZVQG-UHFFFAOYSA-N 1 2 333.355 1.051 40 30 EDEBLO N#Cc1ccc(C(=O)N2CCn3c(Cn4cncn4)c[nH+]c3C2)cc1 ZINC000096201151 442075470 /nfs/dbraw/zinc/07/54/70/442075470.db2.gz MDRWNGRUWNURLE-UHFFFAOYSA-N 1 2 333.355 1.051 40 30 EDEBLO CN1C[C@@]2(CCN(C(=O)CC3CC3)C[C@@H]2O)O/C1=[NH+]\c1ccccc1 ZINC000257305248 443139758 /nfs/dbraw/zinc/13/97/58/443139758.db2.gz SPBTUBQBGDGJNI-UXSKMUEVSA-N 1 2 343.427 1.768 40 30 EDEBLO CCOC(=O)[C@@H]1CCCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)C1 ZINC000014163090 441176690 /nfs/dbraw/zinc/17/66/90/441176690.db2.gz LFRNRIQXKKCVQD-CHWSQXEVSA-N 1 2 332.404 1.200 40 30 EDEBLO C=CCNC(=O)N1CCC(O)(c2cnc(C[NH+]3CCC3)s2)CC1 ZINC000225428294 443102828 /nfs/dbraw/zinc/10/28/28/443102828.db2.gz RVGORRJTJSGHAY-UHFFFAOYSA-N 1 2 336.461 1.528 40 30 biogenic,in-vitro EDEBLO COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc[nH+]cc2)C1=O ZINC000408528942 250303192 /nfs/dbraw/zinc/30/31/92/250303192.db2.gz XXPQMTWVOBQNIL-GFCCVEGCSA-N 1 2 338.323 1.692 40 30 EDEBLO Cc1noc([C@@H]2C[C@H](NC(=O)Nc3cccc(C#N)c3)C[N@H+]2C)n1 ZINC000012530038 441134308 /nfs/dbraw/zinc/13/43/08/441134308.db2.gz XIQWWAYAAUZSSZ-KBPBESRZSA-N 1 2 326.360 1.817 40 30 biogenic,in-vitro EDEBLO Cc1noc([C@@H]2C[C@H](NC(=O)Nc3cccc(C#N)c3)C[N@@H+]2C)n1 ZINC000012530038 441134313 /nfs/dbraw/zinc/13/43/13/441134313.db2.gz XIQWWAYAAUZSSZ-KBPBESRZSA-N 1 2 326.360 1.817 40 30 biogenic,in-vitro EDEBLO CCOC(=O)[C@@H]1CCCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)C1 ZINC000014163054 441174881 /nfs/dbraw/zinc/17/48/81/441174881.db2.gz DVOYRKNCWZOGAV-ZIAGYGMSSA-N 1 2 346.431 1.590 40 30 EDEBLO COCC[N@@H+]1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108526362 441458733 /nfs/dbraw/zinc/45/87/33/441458733.db2.gz IHEJNYSTOFGCEU-ROUUACIJSA-N 1 2 333.407 1.619 40 30 EDEBLO COCC[N@H+]1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108526362 441458735 /nfs/dbraw/zinc/45/87/35/441458735.db2.gz IHEJNYSTOFGCEU-ROUUACIJSA-N 1 2 333.407 1.619 40 30 EDEBLO CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H]([NH3+])[C@H](C#N)[C@@H]2c1cnn(CCF)c1 ZINC000408717901 447678870 /nfs/dbraw/zinc/67/88/70/447678870.db2.gz BULYMSNRUSHGNZ-CHUNWDLHSA-N 1 2 334.395 1.765 40 30 EDEBLO CCNC(=S)N/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409373419 447683079 /nfs/dbraw/zinc/68/30/79/447683079.db2.gz RYXDTFCEGWYOOZ-MHWRWJLKSA-N 1 2 337.405 1.249 40 30 EDEBLO SCCN1Cn2c3ccccc3nc2N(CC[NH+]2CCOCC2)C1 ZINC000013637775 441163021 /nfs/dbraw/zinc/16/30/21/441163021.db2.gz VGVUFFKLVAAKIU-UHFFFAOYSA-N 1 2 347.488 1.335 40 30 EDEBLO C#CCN(C)C(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)c1ccccc1F ZINC000225402276 443101146 /nfs/dbraw/zinc/10/11/46/443101146.db2.gz DDNJMMVESGHSML-JKSUJKDBSA-N 1 2 331.391 1.169 40 30 biogenic,in-vitro EDEBLO C#CCN(C)C(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)c1ccccc1F ZINC000225402276 443101150 /nfs/dbraw/zinc/10/11/50/443101150.db2.gz DDNJMMVESGHSML-JKSUJKDBSA-N 1 2 331.391 1.169 40 30 biogenic,in-vitro EDEBLO N#Cc1cccc(C(=O)N2Cc3[nH+]ccn3C[C@H](Cn3cncn3)C2)c1 ZINC000096067092 442015475 /nfs/dbraw/zinc/01/54/75/442015475.db2.gz XVXLVBGBSWPQNS-HNNXBMFYSA-N 1 2 347.382 1.319 40 30 EDEBLO C[NH+](C)[C@@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1 ZINC000005674816 289336168 /nfs/dbraw/zinc/33/61/68/289336168.db2.gz IPNKERQOKJIKHS-IDIWCXONSA-N 1 2 345.262 1.595 40 30 EDEBLO C[NH+]1CCN(c2nn(-c3cccc(C(F)(F)F)c3)nc2C#N)CC1 ZINC000256047775 443115557 /nfs/dbraw/zinc/11/55/57/443115557.db2.gz OQNRQDYGVJPECR-UHFFFAOYSA-N 1 2 336.321 1.910 40 30 EDEBLO CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)NC(N)=[NH2+])cc2)cc1 ZINC000000123468 440800900 /nfs/dbraw/zinc/80/09/00/440800900.db2.gz YDXLFHVMBVYNIR-YBFXNURJSA-N 1 2 345.428 1.675 40 30 EDEBLO CN(C)C(=O)N1Cc2c[nH+]cn2C[C@H](COc2ccc(C#N)cn2)C1 ZINC000096209120 273788123 /nfs/dbraw/zinc/78/81/23/273788123.db2.gz AJNIHXUVYSUKLW-CQSZACIVSA-N 1 2 340.387 1.342 40 30 EDEBLO [NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@@H]1O ZINC000104315570 204104176 /nfs/dbraw/zinc/10/41/76/204104176.db2.gz WPZDPSRIOXTUPX-UWWGVUOFSA-N 1 2 331.397 1.028 40 30 EDEBLO C[C@H](O)C(=O)[C@H](O)C(=C[NH2+]Nc1ccccc1)NNc1ccccc1 ZINC000104256866 441191581 /nfs/dbraw/zinc/19/15/81/441191581.db2.gz LUUVKBNRGZNGPZ-USTCQORJSA-N 1 2 342.399 1.655 40 30 EDEBLO COc1cccc(N2C(=O)NC(=O)C(=CNc3cc[nH+]cc3)C2=O)c1 ZINC000408528142 250303109 /nfs/dbraw/zinc/30/31/09/250303109.db2.gz SAPLPVVQLFELCI-CQSZACIVSA-N 1 2 338.323 1.692 40 30 EDEBLO C/C(=N\NC(=S)N1CCN(c2cccc[nH+]2)CC1)c1ncccn1 ZINC000016942030 441232874 /nfs/dbraw/zinc/23/28/74/441232874.db2.gz JLEOLHIYYWXFTJ-DEDYPNTBSA-N 1 2 341.444 1.292 40 30 EDEBLO CC1(C)CC(=O)[C@H]2[C@H](c3cnn(CCF)c3)[C@H](C#N)[C@@H]([NH3+])O[C@H]2C1 ZINC000408717902 447678983 /nfs/dbraw/zinc/67/89/83/447678983.db2.gz BULYMSNRUSHGNZ-GZFHQYITSA-N 1 2 334.395 1.765 40 30 EDEBLO CCOC(=O)[C@H]1CCCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)C1 ZINC000014163101 441176396 /nfs/dbraw/zinc/17/63/96/441176396.db2.gz LFRNRIQXKKCVQD-STQMWFEESA-N 1 2 332.404 1.200 40 30 EDEBLO N#Cc1cccc(C(=O)N2Cc3[nH+]ccn3C[C@@H](Cn3cccn3)C2)c1 ZINC000096188571 442065233 /nfs/dbraw/zinc/06/52/33/442065233.db2.gz VFITVDZGFWRJON-MRXNPFEDSA-N 1 2 346.394 1.924 40 30 EDEBLO CN(C)C(=O)N1Cc2c[nH+]cn2C[C@@H](COc2ccc(C#N)cn2)C1 ZINC000096209121 442084606 /nfs/dbraw/zinc/08/46/06/442084606.db2.gz AJNIHXUVYSUKLW-AWEZNQCLSA-N 1 2 340.387 1.342 40 30 EDEBLO CCc1nnc(N[NH+]=Cc2ccc(N(CC)CC)cc2OC)n1N ZINC000408720475 447679228 /nfs/dbraw/zinc/67/92/28/447679228.db2.gz QRHVLRZGRLEZAF-WOJGMQOQSA-N 1 2 331.424 1.855 40 30 EDEBLO CCOC(=O)[C@@H]1CCCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)C1 ZINC000014163097 441176264 /nfs/dbraw/zinc/17/62/64/441176264.db2.gz LFRNRIQXKKCVQD-OLZOCXBDSA-N 1 2 332.404 1.200 40 30 EDEBLO N#Cc1ccc(C(=O)N2Cc3[nH+]ccn3C[C@H](Cn3cccn3)C2)cc1 ZINC000096067065 283128412 /nfs/dbraw/zinc/12/84/12/283128412.db2.gz DXJDBJCDRURYML-INIZCTEOSA-N 1 2 346.394 1.924 40 30 EDEBLO C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCCO)CC1 ZINC000012116488 211296042 /nfs/dbraw/zinc/29/60/42/211296042.db2.gz JUCQYBZRVHFDFG-UHFFFAOYSA-N 1 2 342.443 1.937 40 30 EDEBLO CCOC(=O)[C@H]1CCCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)C1 ZINC000014163065 441176515 /nfs/dbraw/zinc/17/65/15/441176515.db2.gz DVOYRKNCWZOGAV-KBPBESRZSA-N 1 2 346.431 1.590 40 30 EDEBLO CC1(C)CC(=O)[C@H]2[C@H](c3cnn(CCF)c3)[C@@H](C#N)[C@@H]([NH3+])O[C@H]2C1 ZINC000408717904 447679112 /nfs/dbraw/zinc/67/91/12/447679112.db2.gz BULYMSNRUSHGNZ-ZIRHEVKLSA-N 1 2 334.395 1.765 40 30 EDEBLO CCCCc1c[n-]n(C(=[NH2+])NCCSCc2[nH]c[nH+]c2C)c1=O ZINC000005501810 521259421 /nfs/dbraw/zinc/25/94/21/521259421.db2.gz MSCHHMIPJLODNP-UHFFFAOYSA-N 1 2 336.465 1.647 40 30 EDEBLO CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H]([NH3+])[C@@H](C#N)[C@@H]2c1cnn(CCF)c1 ZINC000408717903 447679264 /nfs/dbraw/zinc/67/92/64/447679264.db2.gz BULYMSNRUSHGNZ-WGIXJMRHSA-N 1 2 334.395 1.765 40 30 EDEBLO COc1ccc(N2C(=O)NC(=O)C(=CNc3cc[nH+]cc3)C2=O)cc1 ZINC000408528824 250303439 /nfs/dbraw/zinc/30/34/39/250303439.db2.gz WVKDCNKJQAWFTG-AWEZNQCLSA-N 1 2 338.323 1.692 40 30 EDEBLO Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)n[nH]1 ZINC000408580918 250305171 /nfs/dbraw/zinc/30/51/71/250305171.db2.gz FHJKCKBTAMUEHA-UHFFFAOYSA-N 1 2 348.457 1.765 40 30 EDEBLO Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)n[nH]1 ZINC000408580918 250305174 /nfs/dbraw/zinc/30/51/74/250305174.db2.gz FHJKCKBTAMUEHA-UHFFFAOYSA-N 1 2 348.457 1.765 40 30 EDEBLO Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)[nH]1 ZINC000408580918 250305179 /nfs/dbraw/zinc/30/51/79/250305179.db2.gz FHJKCKBTAMUEHA-UHFFFAOYSA-N 1 2 348.457 1.765 40 30 EDEBLO Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)[nH]1 ZINC000408580918 250305180 /nfs/dbraw/zinc/30/51/80/250305180.db2.gz FHJKCKBTAMUEHA-UHFFFAOYSA-N 1 2 348.457 1.765 40 30 EDEBLO N#Cc1ccc(C(=O)N2Cc3[nH+]ccn3C[C@@H](Cn3cccn3)C2)cc1 ZINC000096067064 442016375 /nfs/dbraw/zinc/01/63/75/442016375.db2.gz DXJDBJCDRURYML-MRXNPFEDSA-N 1 2 346.394 1.924 40 30 EDEBLO N#Cc1ccc(OC[C@H]2Cn3c[nH+]cc3CN(c3ncccn3)C2)nc1 ZINC000096208026 442083213 /nfs/dbraw/zinc/08/32/13/442083213.db2.gz SKRMBOVDHUTUMP-OAHLLOKOSA-N 1 2 347.382 1.655 40 30 EDEBLO Cc1nnc(N[NH+]=Cc2ccc(N(C)C)c(Br)c2)n1N ZINC000005337953 282317559 /nfs/dbraw/zinc/31/75/59/282317559.db2.gz LBIYFVPNVXVVBV-VIZOYTHASA-N 1 2 338.213 1.575 40 30 EDEBLO O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1cc[nH+]cc1 ZINC000408528848 250303013 /nfs/dbraw/zinc/30/30/13/250303013.db2.gz XAPPSZRZQHVRJR-NSHDSACASA-N 1 2 326.287 1.822 40 30 EDEBLO N#Cc1cccc(C(=O)N2Cc3[nH+]ccn3C[C@H](Cn3cccn3)C2)c1 ZINC000096188570 442065970 /nfs/dbraw/zinc/06/59/70/442065970.db2.gz VFITVDZGFWRJON-INIZCTEOSA-N 1 2 346.394 1.924 40 30 EDEBLO COCc1cc(C)nc(SCC(=O)N2CC[NH+](C)CC2)c1C#N ZINC000409178382 250308947 /nfs/dbraw/zinc/30/89/47/250308947.db2.gz LVNWUULMZKGRCD-UHFFFAOYSA-N 1 2 334.445 1.274 40 30 EDEBLO C=C(C)C[NH+]1CCN(C(=O)[C@@]2(C)CC(=O)N=C3C=C(C)C=CN32)CC1 ZINC000019461953 212031256 /nfs/dbraw/zinc/03/12/56/212031256.db2.gz KCZFRKSFPJPGRO-LJQANCHMSA-N 1 2 342.443 1.570 40 30 EDEBLO N#Cc1c(F)cccc1Nc1cc(C2CC2)[nH+]c(NCCCO)n1 ZINC000329025745 444449546 /nfs/dbraw/zinc/44/95/46/444449546.db2.gz PIMVLQPMUIDWNI-UHFFFAOYSA-N 1 2 327.363 1.746 40 30 EDEBLO N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@@H](C(=O)NCC3CC3)C2)c1 ZINC000585095851 448679099 /nfs/dbraw/zinc/67/90/99/448679099.db2.gz PGWKKBVEANWINI-QGZVFWFLSA-N 1 2 349.394 1.478 40 30 EDEBLO C#CCN(C)C(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)NC)c1ccc(OC)cc1 ZINC000096113007 442037741 /nfs/dbraw/zinc/03/77/41/442037741.db2.gz ZDFLKMSLNWZTBQ-DLBZAZTESA-N 1 2 343.427 1.038 40 30 biogenic,in-vitro EDEBLO C#CCN(C)C(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)c1ccc(OC)cc1 ZINC000096113007 442037745 /nfs/dbraw/zinc/03/77/45/442037745.db2.gz ZDFLKMSLNWZTBQ-DLBZAZTESA-N 1 2 343.427 1.038 40 30 biogenic,in-vitro EDEBLO C[NH+](C)[C@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccc(Br)cc1 ZINC000005674838 440965145 /nfs/dbraw/zinc/96/51/45/440965145.db2.gz IPNKERQOKJIKHS-PWPDAWQTSA-N 1 2 345.262 1.595 40 30 EDEBLO C/C(=N\NC(=S)N1CCN(c2cccc[nH+]2)CC1)c1ccccn1 ZINC000016939979 441233386 /nfs/dbraw/zinc/23/33/86/441233386.db2.gz DMHZABFBJXEDGZ-XSFVSMFZSA-N 1 2 340.456 1.897 40 30 EDEBLO CCOC(=O)[C@H]1CCCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)C1 ZINC000014163094 441176459 /nfs/dbraw/zinc/17/64/59/441176459.db2.gz LFRNRIQXKKCVQD-QWHCGFSZSA-N 1 2 332.404 1.200 40 30 EDEBLO C[NH+](C)[C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccc(Br)cc1 ZINC000005674807 440964475 /nfs/dbraw/zinc/96/44/75/440964475.db2.gz IPNKERQOKJIKHS-FAXVFLOLSA-N 1 2 345.262 1.595 40 30 EDEBLO CCOC(=O)[C@H]1CCCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)C1 ZINC000014163058 441175565 /nfs/dbraw/zinc/17/55/65/441175565.db2.gz DVOYRKNCWZOGAV-UONOGXRCSA-N 1 2 346.431 1.590 40 30 EDEBLO O=C1c2ccccc2C(=O)C(NCCC[NH+]2CCOCC2)=C1Cl ZINC000100112460 441151102 /nfs/dbraw/zinc/15/11/02/441151102.db2.gz RPUHFSULFZXFBS-UHFFFAOYSA-N 1 2 334.803 1.828 40 30 EDEBLO C=CCNC(=S)N/N=C/c1ccc(OC)c(C[NH+]2CCOCC2)c1 ZINC000020477892 212135840 /nfs/dbraw/zinc/13/58/40/212135840.db2.gz XDOXXOICJFMZTD-XDHOZWIPSA-N 1 2 348.472 1.511 40 30 EDEBLO [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccsc2/C(=N/O)[C@@H]1O ZINC000104315567 219372563 /nfs/dbraw/zinc/37/25/63/219372563.db2.gz WPZDPSRIOXTUPX-XHDJLHPDSA-N 1 2 331.397 1.028 40 30 EDEBLO N#Cc1ccc(C(=O)N2CCc3[nH+]cc(Cn4cccn4)n3CC2)cc1 ZINC000096196965 442069846 /nfs/dbraw/zinc/06/98/46/442069846.db2.gz WHOHZVUVUAMEPP-UHFFFAOYSA-N 1 2 346.394 1.698 40 30 EDEBLO O=C1NC(=O)C(=CNC(Nc2ccccc2)=[NH+]c2ccccc2)C(=O)N1 ZINC000006616001 441001622 /nfs/dbraw/zinc/00/16/22/441001622.db2.gz IESRJPFDTKAYIT-UHFFFAOYSA-N 1 2 349.350 1.817 40 30 EDEBLO