smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1[C@H](COS(C)(=O)=O)ON2CCC(OC)(OC)[C@H]12 ZINC000005519036 375905916 /nfs/dbraw/zinc/90/59/16/375905916.db2.gz ZUCCELSVUMXYKW-AEJSXWLSSA-N 0 0 339.366 -0.871 40 30 EBEBRN Cc1cc(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C ZINC000005540395 301072942 /nfs/dbraw/zinc/07/29/42/301072942.db2.gz DFPFNKQBBAZTQH-ZOLYEBIHSA-N 0 0 326.374 -0.321 40 30 EBEBRN Cn1c(/C=N\N2C[C@@H](CN3CCOCC3)OC2=O)ncc1[N+](=O)[O-] ZINC000031291669 202204401 /nfs/dbraw/zinc/20/44/01/202204401.db2.gz RILWUTQZRXWBOB-WRCICQQISA-N 0 0 338.324 -0.185 40 30 in-man EBEBRN NC(=O)OCC1=C(COC(N)=O)C(=O)c2c(O)ccc(O)c2C1=O ZINC000005566508 375905679 /nfs/dbraw/zinc/90/56/79/375905679.db2.gz UBGXTWNFKIDHRB-UHFFFAOYSA-N 0 0 336.256 -0.036 40 30 EBEBRN Cc1cc(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N ZINC000005536956 377185422 /nfs/dbraw/zinc/18/54/22/377185422.db2.gz WCKWVCKPENJQDR-CLPYTZEMSA-N 0 0 326.374 -0.321 40 30 EBEBRN NC(=S)N/N=C\C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1 ZINC000104192960 204099860 /nfs/dbraw/zinc/09/98/60/204099860.db2.gz AJZJBEGITRHGSU-FDIYKHLQSA-N 0 0 325.379 -0.049 40 30 EBEBRN NC(=S)N/N=C(/C=N\NC(N)=S)c1cccc([N+](=O)[O-])c1 ZINC000104192957 204099884 /nfs/dbraw/zinc/09/98/84/204099884.db2.gz AJZJBEGITRHGSU-XUHALDTPSA-N 0 0 325.379 -0.049 40 30 EBEBRN CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCC#N)CC1 ZINC000004540868 205713155 /nfs/dbraw/zinc/71/31/55/205713155.db2.gz WKPRZTKKBOKMBG-UHFFFAOYSA-N 0 0 331.380 -0.901 40 30 EBEBRN CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575421099 382103473 /nfs/dbraw/zinc/10/34/73/382103473.db2.gz GMFRMBGKKACFAY-NEPJUHHUSA-N 0 0 330.387 -0.663 40 30 EBEBRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O ZINC000004530854 257911432 /nfs/dbraw/zinc/91/14/32/257911432.db2.gz DBMMVDKCWRGJEG-ZUWCUPBKSA-N 0 0 348.373 -0.846 40 30 EBEBRN CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@H]1O[C@H]1[C@@H](O)C[C@]2(C)[C@@]12CO2 ZINC000076932093 278219474 /nfs/dbraw/zinc/21/94/74/278219474.db2.gz IDGRYIRJIFKTAN-GUJHQTHISA-N 0 0 338.356 -0.267 40 30 in-vitro EBEBRN NC(=S)N/N=C/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1 ZINC000018181640 376001004 /nfs/dbraw/zinc/00/10/04/376001004.db2.gz AJZJBEGITRHGSU-MXENDMJBSA-N 0 0 325.379 -0.049 40 30 EBEBRN COc1ccc(S(=O)(=O)N=C2NCN(C[C@@H](C)O)CN2)cc1 ZINC000040387174 376086335 /nfs/dbraw/zinc/08/63/35/376086335.db2.gz YZCSAFPDVPDEFA-SNVBAGLBSA-N 0 0 328.394 -0.470 40 30 EBEBRN C=CCSc1nc2c(nc[nH]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000016953831 381581707 /nfs/dbraw/zinc/58/17/07/381581707.db2.gz MLWPNLHAPRRVDF-CIPNSKCISA-N 0 0 340.361 -0.991 40 30 EBEBRN CCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575420896 382103112 /nfs/dbraw/zinc/10/31/12/382103112.db2.gz FLKZMGKMDWKPBZ-STQMWFEESA-N 0 0 344.414 -0.273 40 30 EBEBRN CCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575420883 382103683 /nfs/dbraw/zinc/10/36/83/382103683.db2.gz FLKZMGKMDWKPBZ-CHWSQXEVSA-N 0 0 344.414 -0.273 40 30 EBEBRN CO[C@@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1COS(=O)(=O)c1ccc(C)cc1 ZINC000004104885 523787856 /nfs/dbraw/zinc/78/78/56/523787856.db2.gz NYHKEHCFSWBJTJ-XGFWRYKXSA-N 0 0 348.373 -0.846 40 30 biogenic,in-vitro EBEBRN C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C(=O)CC[C@](O)(CO)[C@H]2[C@@H]1O ZINC000253389892 649984360 /nfs/dbraw/zinc/98/43/60/649984360.db2.gz IBNYGHYDOSWFHJ-UYMCQWGUSA-N 0 0 328.361 -0.834 40 30 biogenic,in-vitro EBEBRN C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C(=O)CC[C@](O)(CO)[C@@H]2[C@H]1O ZINC000253389893 649984449 /nfs/dbraw/zinc/98/44/49/649984449.db2.gz IBNYGHYDOSWFHJ-VQBNKJGJSA-N 0 0 328.361 -0.834 40 30 biogenic,in-vitro EBEBRN COc1ccc(S(=O)(=O)N=C2NCN(CCCO)CN2)cc1 ZINC000040387083 376086034 /nfs/dbraw/zinc/08/60/34/376086034.db2.gz XZKAFWBMPHEKAL-UHFFFAOYSA-N 0 0 328.394 -0.468 40 30 EBEBRN CN1C(=O)C2=NC(NNCc3ccc([N+](=O)[O-])o3)=N[C@H]2N(C)C1=O ZINC000020507310 202046057 /nfs/dbraw/zinc/04/60/57/202046057.db2.gz FVUAJRGVIYYPLN-YDEFJCNZSA-N 0 0 335.280 -0.711 40 30 EBEBRN C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O ZINC000002560849 375886192 /nfs/dbraw/zinc/88/61/92/375886192.db2.gz WONRGZBZQQESHS-QMMMGPOBSA-N 0 0 343.336 -0.377 40 30 EBEBRN COc1c(O)cc(/C=N/NC(N)=S)cc1/C=N/NC(N)=S ZINC000016194637 375995922 /nfs/dbraw/zinc/99/59/22/375995922.db2.gz JLQKHDZJGKGARH-VHUAAIQRSA-N 0 0 326.407 -0.265 40 30 EBEBRN CN1C(=O)C2=NC(NNCc3ccc([N+](=O)[O-])o3)=N[C@@H]2N(C)C1=O ZINC000012416660 378697720 /nfs/dbraw/zinc/69/77/20/378697720.db2.gz FVUAJRGVIYYPLN-KSRDGVFHSA-N 0 0 335.280 -0.711 40 30 EBEBRN C=CCN(C)C(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O ZINC000008643300 379831384 /nfs/dbraw/zinc/83/13/84/379831384.db2.gz OOYGBVAIZKJYHR-HDEZJCGLSA-N 0 0 348.399 -0.060 40 30 biogenic,in-vitro EBEBRN CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575420892 382103818 /nfs/dbraw/zinc/10/38/18/382103818.db2.gz FLKZMGKMDWKPBZ-OLZOCXBDSA-N 0 0 344.414 -0.273 40 30 EBEBRN C=CCSc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004633124 276906740 /nfs/dbraw/zinc/90/67/40/276906740.db2.gz MLWPNLHAPRRVDF-YLJFRXORSA-N 0 0 340.361 -0.991 40 30 EBEBRN N#CCCN(CCC#N)C(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1 ZINC000020157062 526454809 /nfs/dbraw/zinc/45/48/09/526454809.db2.gz MQZCWCDXQNHLFQ-UHFFFAOYSA-N 0 0 346.376 -0.024 40 30 EBEBRN C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C(=O)CC[C@](O)(CO)[C@H]2[C@H]1O ZINC000253389891 649984407 /nfs/dbraw/zinc/98/44/07/649984407.db2.gz IBNYGHYDOSWFHJ-QJCXCHQMSA-N 0 0 328.361 -0.834 40 30 biogenic,in-vitro EBEBRN O=C(OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000005665309 284451560 /nfs/dbraw/zinc/45/15/60/284451560.db2.gz PMDWLIBNRYRITE-DRPJVOAASA-N 0 0 347.323 -0.395 40 30 EBEBRN CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cnccn1)CC2 ZINC000096230118 376499242 /nfs/dbraw/zinc/49/92/42/376499242.db2.gz VKVKJGWHWSJTCH-UHFFFAOYSA-N 0 0 328.376 -0.251 40 30 EBEBRN N#Cc1cccc(S(=O)(=O)N(CCO)[C@H]2CCS(=O)(=O)C2)c1 ZINC000575420985 382103773 /nfs/dbraw/zinc/10/37/73/382103773.db2.gz GBJDKTFDUYTWQL-LBPRGKRZSA-N 0 0 344.414 -0.272 40 30 EBEBRN N#CCN1CCN(CC#N)CCN(CC#N)CCN(CC#N)CC1 ZINC000019365543 419327105 /nfs/dbraw/zinc/32/71/05/419327105.db2.gz GCADYWACTRNALY-UHFFFAOYSA-N 0 0 328.424 -0.698 40 30 EBEBRN CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@]21CO1 ZINC000005767516 278221318 /nfs/dbraw/zinc/22/13/18/278221318.db2.gz CSYVMZMEBKUDRQ-BNWDXEGFSA-N 0 0 340.372 -0.475 40 30 biogenic,in-vitro EBEBRN CCCCCCCCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000071788569 545684198 /nfs/dbraw/zinc/68/41/98/545684198.db2.gz GCRLIVCNZWDCDE-LUYZLQTOSA-N 0 0 335.441 -0.369 40 30 EBEBRN C=CCn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000072260141 216085970 /nfs/dbraw/zinc/08/59/70/216085970.db2.gz PIJCLECQYOXIJW-UHFFFAOYSA-N 0 0 332.364 -0.722 40 30 EBEBRN Cn1c2c(ncn2CC(=O)Nc2ccc(C#N)cc2)c(=O)n(C)c1=O ZINC000000609387 379202934 /nfs/dbraw/zinc/20/29/34/379202934.db2.gz YCOSOTKOKLEQBH-UHFFFAOYSA-N 0 0 338.327 -0.056 40 30 EBEBRN COc1ccc(S(=O)(=O)N=C2NCN(C[C@H](C)O)CN2)cc1 ZINC000040387172 213296002 /nfs/dbraw/zinc/29/60/02/213296002.db2.gz YZCSAFPDVPDEFA-JTQLQIEISA-N 0 0 328.394 -0.470 40 30 EBEBRN COC(=O)[C@@]1(OC(C)=O)C(=O)NC2=C1C(=O)c1ccccc1C2=O ZINC000001591392 284238156 /nfs/dbraw/zinc/23/81/56/284238156.db2.gz QRGWUAPJLDTGIA-INIZCTEOSA-N 0 0 329.264 -0.076 40 30 EBEBRN C=CCOC[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2nnn(C)c21 ZINC000096045473 380975414 /nfs/dbraw/zinc/97/54/14/380975414.db2.gz XZGHZZZZAHLLST-JTQLQIEISA-N 0 0 328.394 -0.512 40 30 EBEBRN CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C ZINC000575404676 382090731 /nfs/dbraw/zinc/09/07/31/382090731.db2.gz CZZIYMSBFDUFEK-AWEZNQCLSA-N 0 0 328.372 -0.171 40 30 EBEBRN C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000004892653 210315164 /nfs/dbraw/zinc/31/51/64/210315164.db2.gz OKZDKZYSGLVDOR-SIRPWMCASA-N 0 0 337.372 -0.262 40 30 EBEBRN Cc1ccc(S(=O)(=O)N=C2C=C(NC=O)C(=O)C(NC=O)=C2)cc1 ZINC000111918212 292180471 /nfs/dbraw/zinc/18/04/71/292180471.db2.gz XMRXSAVLWFBPPE-UHFFFAOYSA-N 0 0 347.352 -0.033 40 30 EBEBRN CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C#N)cc3)C2)C1=O ZINC000225385219 277020209 /nfs/dbraw/zinc/02/02/09/277020209.db2.gz IAMLCJYIOYIXDQ-CABCVRRESA-N 0 0 340.383 -0.454 40 30 biogenic,in-vitro EBEBRN COCCOC1=C(N2CC2)C(=O)C(OCCOC)=C(N2CC2)C1=O ZINC000001758540 209790013 /nfs/dbraw/zinc/79/00/13/209790013.db2.gz ASWYYIAZATTZLB-UHFFFAOYSA-N 0 0 338.360 -0.481 40 30 in-vitro EBEBRN CCOC(=O)CC(=O)C(N=Nc1nc[nH]c1C(N)=O)C(=O)OCC ZINC000017126603 375998676 /nfs/dbraw/zinc/99/86/76/375998676.db2.gz NMWBHIZWTKGZCQ-RQZCQDPDSA-N 0 0 339.308 -0.638 40 30 EBEBRN C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccc(C)cc2)[C@@H](O)[C@H]1O ZINC000008643597 379831803 /nfs/dbraw/zinc/83/18/03/379831803.db2.gz TWLSTVVGQXPNQX-HDEZJCGLSA-N 0 0 346.383 -0.646 40 30 biogenic,in-vitro EBEBRN O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000005665308 526422780 /nfs/dbraw/zinc/42/27/80/526422780.db2.gz PMDWLIBNRYRITE-DMRZNYOFSA-N 0 0 347.323 -0.395 40 30 EBEBRN Nc1nnnn1/N=C/c1ccccc1OCC(=O)N1CCOCC1 ZINC000000572770 527579525 /nfs/dbraw/zinc/57/95/25/527579525.db2.gz LXXDYZFGDVEWQN-CXUHLZMHSA-N 0 0 331.336 -0.625 40 30 EBEBRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004530851 418953741 /nfs/dbraw/zinc/95/37/41/418953741.db2.gz DBMMVDKCWRGJEG-IKOXMDCHSA-N 0 0 348.373 -0.846 40 30 EBEBRN CN1CCN(CC#N)C(=O)C12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096230116 290038341 /nfs/dbraw/zinc/03/83/41/290038341.db2.gz IRQXCIKHNQGLCY-UHFFFAOYSA-N 0 0 326.422 -0.389 40 30 EBEBRN CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000038298240 524022551 /nfs/dbraw/zinc/02/25/51/524022551.db2.gz DBMMVDKCWRGJEG-RGDJUOJXSA-N 0 0 348.373 -0.846 40 30 EBEBRN COC(=O)[C@@H]1[C@@H](COS(C)(=O)=O)ON2CCC(OC)(OC)[C@H]12 ZINC000005519038 291607885 /nfs/dbraw/zinc/60/78/85/291607885.db2.gz ZUCCELSVUMXYKW-BBBLOLIVSA-N 0 0 339.366 -0.871 40 30 EBEBRN CN1C(=O)C2=NC(NNCc3ccc([N+](=O)[O-])o3)=N[C@@H]2N(C)C1=O ZINC000012416663 211373083 /nfs/dbraw/zinc/37/30/83/211373083.db2.gz FVUAJRGVIYYPLN-GDVGDNQUSA-N 0 0 335.280 -0.711 40 30 EBEBRN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CCCO)n(C)c1=O ZINC000010335034 211165815 /nfs/dbraw/zinc/16/58/15/211165815.db2.gz FRZFTLXXPXTIBI-UHFFFAOYSA-N 0 0 332.364 -0.339 40 30 EBEBRN CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575421101 382103285 /nfs/dbraw/zinc/10/32/85/382103285.db2.gz GMFRMBGKKACFAY-RYUDHWBXSA-N 0 0 330.387 -0.663 40 30 EBEBRN Cn1c(N=NCc2ccc(O)cc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000004894859 210315287 /nfs/dbraw/zinc/31/52/87/210315287.db2.gz KDYXHBIDOMTKJH-FRKPEAEDSA-N 0 0 344.331 -0.172 40 30 EBEBRN CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005363458 294681541 /nfs/dbraw/zinc/68/15/41/294681541.db2.gz XHRVVAIFYNNIDS-QNSTZXKLSA-N 0 0 348.373 -0.846 40 30 EBEBRN Cc1no[n+]([O-])c1COc1cccc(CN=Nc2nncn2N)c1 ZINC000012561121 526448915 /nfs/dbraw/zinc/44/89/15/526448915.db2.gz VIWWALJGIWUWAQ-GIDUJCDVSA-N 0 0 330.308 -0.053 40 30 EBEBRN C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O ZINC000256009319 545958052 /nfs/dbraw/zinc/95/80/52/545958052.db2.gz WONRGZBZQQESHS-MRVPVSSYSA-N 0 0 343.336 -0.377 40 30 EBEBRN C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000004892648 210313988 /nfs/dbraw/zinc/31/39/88/210313988.db2.gz OKZDKZYSGLVDOR-KSWRQPAISA-N 0 0 337.372 -0.262 40 30 EBEBRN CC(=O)NC1=C(N2C[C@@H]2C)C(=O)C(NC(C)=O)=C(N2C[C@@H]2C)C1=O ZINC000102835539 219234968 /nfs/dbraw/zinc/23/49/68/219234968.db2.gz TYWXPMHDISHSGC-PEADOEQOSA-N 0 0 332.360 -0.758 40 30 EBEBRN N#Cc1c(O)cc(CC(=O)NCCN2C(=O)C=CC2=O)c(O)c1C#N ZINC000022057099 212273806 /nfs/dbraw/zinc/27/38/06/212273806.db2.gz XOGMKERMQVKVPW-UHFFFAOYSA-N 0 0 340.295 -0.575 40 30 in-vitro EBEBRN Cn1c(/C=N/N2C[C@H](CN3CCOCC3)OC2=O)ncc1[N+](=O)[O-] ZINC000030691080 376034154 /nfs/dbraw/zinc/03/41/54/376034154.db2.gz RILWUTQZRXWBOB-JFEKIERCSA-N 0 0 338.324 -0.185 40 30 in-man EBEBRN CO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000005363459 377382605 /nfs/dbraw/zinc/38/26/05/377382605.db2.gz XHRVVAIFYNNIDS-YHQUGGNUSA-N 0 0 348.373 -0.846 40 30 EBEBRN C=CCn1c(=O)c2c(nc3n2cc(C)n3CC(=O)OC)n(C)c1=O ZINC000096306567 380976844 /nfs/dbraw/zinc/97/68/44/380976844.db2.gz GIJJFHVVRRCUSA-UHFFFAOYSA-N 0 0 331.332 -0.183 40 30 EBEBRN C=C[C@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031160548 382116275 /nfs/dbraw/zinc/11/62/75/382116275.db2.gz WEHZDNHJZBEGME-PAHMEIBGSA-N 0 0 332.393 -0.534 40 30 biogenic,in-vitro EBEBRN C=CCSc1nc2c(nc[nH]c2=O)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004984264 210350021 /nfs/dbraw/zinc/35/00/21/210350021.db2.gz MLWPNLHAPRRVDF-YWZCALJYSA-N 0 0 340.361 -0.991 40 30 EBEBRN C=C(C)Cn1c(N2CCN(C(C)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000072260143 216085874 /nfs/dbraw/zinc/08/58/74/216085874.db2.gz WEDVWKBODPLKQG-UHFFFAOYSA-N 0 0 346.391 -0.332 40 30 EBEBRN CCOC(=O)CC(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000255188989 379332646 /nfs/dbraw/zinc/33/26/46/379332646.db2.gz MZCYNPBFGYKVBA-LZYBPNLTSA-N 0 0 336.352 -0.288 40 30 EBEBRN COC(=O)[C@H]1[C@H](COS(C)(=O)=O)ON2CCC(OC)(OC)[C@H]12 ZINC000001584284 418941262 /nfs/dbraw/zinc/94/12/62/418941262.db2.gz ZUCCELSVUMXYKW-GUBZILKMSA-N 0 0 339.366 -0.871 40 30 EBEBRN CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@@]21CO1 ZINC000005767517 278221302 /nfs/dbraw/zinc/22/13/02/278221302.db2.gz CSYVMZMEBKUDRQ-JJQQVTADSA-N 0 0 340.372 -0.475 40 30 biogenic,in-vitro EBEBRN CC(=O)NC1=C(N2C[C@H]2C)C(=O)C(NC(C)=O)=C(N2C[C@@H]2C)C1=O ZINC000102835536 219234908 /nfs/dbraw/zinc/23/49/08/219234908.db2.gz TYWXPMHDISHSGC-QMIGDIIOSA-N 0 0 332.360 -0.758 40 30 EBEBRN Cn1c(/C=N\N2C[C@H](CN3CCOCC3)OC2=O)ncc1[N+](=O)[O-] ZINC000017108685 379760618 /nfs/dbraw/zinc/76/06/18/379760618.db2.gz RILWUTQZRXWBOB-YSIZRHRHSA-N 0 0 338.324 -0.185 40 30 in-man EBEBRN C=CCc1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000195528676 419467867 /nfs/dbraw/zinc/46/78/67/419467867.db2.gz OKZDKZYSGLVDOR-ALYAQQCSSA-N 0 0 337.372 -0.262 40 30 EBEBRN COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)CO)CN2)cc1 ZINC000040387108 213295886 /nfs/dbraw/zinc/29/58/86/213295886.db2.gz PKFQDTFDDWMKLC-UHFFFAOYSA-N 0 0 342.421 -0.079 40 30 EBEBRN CC1(C)O[C@H]2[C@H](n3cnc4c3ncnc4N)O[C@H](C(=O)NO)[C@H]2O1 ZINC000005008967 210361003 /nfs/dbraw/zinc/36/10/03/210361003.db2.gz HHUNLHXAOMTCFR-BSFVXNEUSA-N 0 0 336.308 -0.669 40 30 EBEBRN Cn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000006622385 274886898 /nfs/dbraw/zinc/88/68/98/274886898.db2.gz OKPYVUIQUXDOAL-UHFFFAOYSA-N 0 0 339.315 -0.271 40 30 EBEBRN O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000005665305 526423419 /nfs/dbraw/zinc/42/34/19/526423419.db2.gz PMDWLIBNRYRITE-SYAUCNOPSA-N 0 0 347.323 -0.395 40 30 EBEBRN O=S(=O)(N=C1NCN(CCO)CN1)c1cccc2nsnc21 ZINC000040387412 213295702 /nfs/dbraw/zinc/29/57/02/213295702.db2.gz HAGUNXRXZZTJFE-UHFFFAOYSA-N 0 0 342.406 -0.862 40 30 EBEBRN COc1ccc(S(=O)(=O)N=C(N)NCCC[C@H]([NH3+])C(=O)[O-])cc1 ZINC000002560663 375885741 /nfs/dbraw/zinc/88/57/41/375885741.db2.gz DCTOTIRHYVFLFF-NSHDSACASA-N 0 0 344.393 -0.520 40 30 EBEBRN NC(=S)N/N=C/C(=N/NC(N)=S)c1cccc([N+](=O)[O-])c1 ZINC000017063942 211947861 /nfs/dbraw/zinc/94/78/61/211947861.db2.gz AJZJBEGITRHGSU-DZEVCYDUSA-N 0 0 325.379 -0.049 40 30 EBEBRN CCOC(=O)CC(=O)C(N=Nc1nc[nH]c1C(N)=O)C(=O)OCC ZINC000001574820 375876562 /nfs/dbraw/zinc/87/65/62/375876562.db2.gz NMWBHIZWTKGZCQ-MFOYZWKCSA-N 0 0 339.308 -0.638 40 30 EBEBRN C=CCN1C(=O)CO[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]21 ZINC000096081590 380975345 /nfs/dbraw/zinc/97/53/45/380975345.db2.gz JNCACFVRCBZHCF-GHMZBOCLSA-N 0 0 326.378 -0.794 40 30 EBEBRN C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 ZINC000013509247 379837063 /nfs/dbraw/zinc/83/70/63/379837063.db2.gz VADSVXSGIFBZLI-IBEHDNSVSA-N 0 0 326.345 -0.398 40 30 biogenic,in-vitro EBEBRN C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000004892651 210313979 /nfs/dbraw/zinc/31/39/79/210313979.db2.gz OKZDKZYSGLVDOR-UTSKFRMZSA-N 0 0 337.372 -0.262 40 30 EBEBRN Cc1cc(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000005536970 301249055 /nfs/dbraw/zinc/24/90/55/301249055.db2.gz WCKWVCKPENJQDR-CKIKVBCHSA-N 0 0 326.374 -0.321 40 30 EBEBRN O=c1[nH]c2ncsc2c(=O)n1OS(=O)(=O)c1ccccc1 ZINC000001705839 375876863 /nfs/dbraw/zinc/87/68/63/375876863.db2.gz LISDKJSCDWBFNC-UHFFFAOYSA-N 0 0 325.327 -0.036 40 30 EBEBRN Cc1cc(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N ZINC000005536961 291866620 /nfs/dbraw/zinc/86/66/20/291866620.db2.gz WCKWVCKPENJQDR-QWQWKMKNSA-N 0 0 326.374 -0.321 40 30 EBEBRN Cc1cc(=O)[nH]c(NN=CNNC=NNc2nc(C)cc(=O)[nH]2)n1 ZINC000008637686 418949989 /nfs/dbraw/zinc/94/99/89/418949989.db2.gz ZEOVVWMYOUINBV-UHFFFAOYSA-N 0 0 332.328 -0.201 40 30 EBEBRN Cc1cc(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C ZINC000005540407 301073049 /nfs/dbraw/zinc/07/30/49/301073049.db2.gz DFPFNKQBBAZTQH-CKIKVBCHSA-N 0 0 326.374 -0.321 40 30 EBEBRN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000004789808 375899032 /nfs/dbraw/zinc/89/90/32/375899032.db2.gz XHRVVAIFYNNIDS-MRTXSQPYSA-N 0 0 348.373 -0.846 40 30 EBEBRN C=CCOC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2nnn(C)c21 ZINC000096045472 380973630 /nfs/dbraw/zinc/97/36/30/380973630.db2.gz XZGHZZZZAHLLST-SNVBAGLBSA-N 0 0 328.394 -0.512 40 30 EBEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1C(=O)CS(C)(=O)=O ZINC000096068723 380975081 /nfs/dbraw/zinc/97/50/81/380975081.db2.gz HZDXFCMYUSEKNO-NSHDSACASA-N 0 0 328.394 -0.512 40 30 EBEBRN Cc1cc(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1C ZINC000005540394 210485013 /nfs/dbraw/zinc/48/50/13/210485013.db2.gz DFPFNKQBBAZTQH-CLPYTZEMSA-N 0 0 326.374 -0.321 40 30 EBEBRN CC(C)(C)OC(=O)NCC(=O)NCC(=O)ON1C(=O)CCC1=O ZINC000002556545 209867544 /nfs/dbraw/zinc/86/75/44/209867544.db2.gz KMFADWSLCJBFMN-UHFFFAOYSA-N 0 0 329.309 -0.766 40 30 EBEBRN Nc1nnnn1N=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1 ZINC000254791949 377033640 /nfs/dbraw/zinc/03/36/40/377033640.db2.gz XEIAPVOXACMLNN-UHFFFAOYSA-N 0 0 332.349 -0.424 40 30 EBEBRN C=CCn1nnn([C@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S ZINC000008892173 211016266 /nfs/dbraw/zinc/01/62/66/211016266.db2.gz HQXWDLNXPCMNFS-GPPSEUCSSA-N 0 0 341.422 -0.129 40 30 EBEBRN N#Cc1cccc(S(=O)(=O)N(CCO)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000575420983 382103553 /nfs/dbraw/zinc/10/35/53/382103553.db2.gz GBJDKTFDUYTWQL-GFCCVEGCSA-N 0 0 344.414 -0.272 40 30 EBEBRN COC(=O)[C@H]1[C@@H](COS(C)(=O)=O)ON2CCC(OC)(OC)[C@H]12 ZINC000005519039 418944972 /nfs/dbraw/zinc/94/49/72/418944972.db2.gz ZUCCELSVUMXYKW-UTLUCORTSA-N 0 0 339.366 -0.871 40 30 EBEBRN CC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100064232 219089819 /nfs/dbraw/zinc/08/98/19/219089819.db2.gz FOONTNRMWNJWCL-MZHQWRCYSA-N 0 0 330.377 -0.636 40 30 biogenic,in-vitro EBEBRN N#CCN1CCOCCOCCN(CC#N)CCOCCOCC1 ZINC000031821106 376043240 /nfs/dbraw/zinc/04/32/40/376043240.db2.gz ATOJSDFYKAFFNY-UHFFFAOYSA-N 0 0 340.424 -0.282 40 30 EBEBRN CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000257346639 376354374 /nfs/dbraw/zinc/35/43/74/376354374.db2.gz XHRVVAIFYNNIDS-PDWCTOEPSA-N 0 0 348.373 -0.846 40 30 EBEBRN CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccnnc1)CC2 ZINC000096050092 376487265 /nfs/dbraw/zinc/48/72/65/376487265.db2.gz GNYRVFRMZSHVSV-UHFFFAOYSA-N 0 0 328.376 -0.251 40 30 EBEBRN C=CCSc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000016953827 381581938 /nfs/dbraw/zinc/58/19/38/381581938.db2.gz MLWPNLHAPRRVDF-UKHPNBTGSA-N 0 0 340.361 -0.991 40 30 EBEBRN C=CCSc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000001722619 381592309 /nfs/dbraw/zinc/59/23/09/381592309.db2.gz ZATIFJKJPWWYAJ-YWZCALJYSA-N 0 0 339.377 -0.702 40 30 in-vitro EBEBRN CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575421100 382103749 /nfs/dbraw/zinc/10/37/49/382103749.db2.gz GMFRMBGKKACFAY-NWDGAFQWSA-N 0 0 330.387 -0.663 40 30 EBEBRN C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@]1(C)[C@H](O)C[C@H](O)[C@H]1[C@H](C)[C@H]2O ZINC000004039141 210105830 /nfs/dbraw/zinc/10/58/30/210105830.db2.gz KSQXSCSJWIFMAH-YJFRRUKUSA-N 0 0 340.372 -0.226 40 30 biogenic EBEBRN O=C(CCCNC(=O)CCCCC(=O)NCCCC(=O)NO)NO ZINC000003843083 210078772 /nfs/dbraw/zinc/07/87/72/210078772.db2.gz CICOREPHAMICQR-UHFFFAOYSA-N 0 0 346.384 -0.650 40 30 EBEBRN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000004789812 375899161 /nfs/dbraw/zinc/89/91/61/375899161.db2.gz XHRVVAIFYNNIDS-ZSLBOAEBSA-N 0 0 348.373 -0.846 40 30 EBEBRN CNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C ZINC000575404681 382090055 /nfs/dbraw/zinc/09/00/55/382090055.db2.gz CZZIYMSBFDUFEK-CQSZACIVSA-N 0 0 328.372 -0.171 40 30 EBEBRN C=CCSc1nc2c(ncnc2N)n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004983200 210348441 /nfs/dbraw/zinc/34/84/41/210348441.db2.gz ZATIFJKJPWWYAJ-CIPNSKCISA-N 0 0 339.377 -0.702 40 30 in-vitro EBEBRN CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@@H]1O ZINC000004530852 257911295 /nfs/dbraw/zinc/91/12/95/257911295.db2.gz DBMMVDKCWRGJEG-HTVCTNPSSA-N 0 0 348.373 -0.846 40 30 EBEBRN CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O ZINC000004530853 418942349 /nfs/dbraw/zinc/94/23/49/418942349.db2.gz DBMMVDKCWRGJEG-PEBLQZBPSA-N 0 0 348.373 -0.846 40 30 EBEBRN CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H]1O ZINC000003846882 524023077 /nfs/dbraw/zinc/02/30/77/524023077.db2.gz DBMMVDKCWRGJEG-HTOAHKCRSA-N 0 0 348.373 -0.846 40 30 EBEBRN CCCCCCCCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000071788571 545684165 /nfs/dbraw/zinc/68/41/65/545684165.db2.gz GCRLIVCNZWDCDE-RRCSTGOVSA-N 0 0 335.441 -0.369 40 30 EBEBRN CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)ON1C(=O)CCC1=O ZINC000104218093 219362275 /nfs/dbraw/zinc/36/22/75/219362275.db2.gz WWXJEZQDOXUDOV-MRVPVSSYSA-N 0 0 343.336 -0.248 40 30 EBEBRN COCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1 ZINC000040387086 213295567 /nfs/dbraw/zinc/29/55/67/213295567.db2.gz BEAJERAFTMINCP-UHFFFAOYSA-N 0 0 328.394 -0.204 40 30 EBEBRN CN1CCN(N2CNC(=NS(=O)(=O)c3ccccc3)NC2)CC1 ZINC000022607918 212309807 /nfs/dbraw/zinc/30/98/07/212309807.db2.gz GSJZPZXOERGTAH-UHFFFAOYSA-N 0 0 338.437 -0.697 40 30 EBEBRN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(C)=O)n(C)c1=O ZINC000010335039 211165481 /nfs/dbraw/zinc/16/54/81/211165481.db2.gz ZKDUEYIWBLJKLF-UHFFFAOYSA-N 0 0 330.348 -0.132 40 30 EBEBRN CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575421106 382103234 /nfs/dbraw/zinc/10/32/34/382103234.db2.gz GMFRMBGKKACFAY-VXGBXAGGSA-N 0 0 330.387 -0.663 40 30 EBEBRN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000004789815 210279310 /nfs/dbraw/zinc/27/93/10/210279310.db2.gz XHRVVAIFYNNIDS-VJTDZRGJSA-N 0 0 348.373 -0.846 40 30 EBEBRN C=CCc1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000195528674 240979295 /nfs/dbraw/zinc/97/92/95/240979295.db2.gz OKZDKZYSGLVDOR-ZOFXXKQRSA-N 0 0 337.372 -0.262 40 30 EBEBRN CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)NO)O[C@H]2n1cnc2c1ncnc2N ZINC000005008966 375901179 /nfs/dbraw/zinc/90/11/79/375901179.db2.gz HHUNLHXAOMTCFR-OUDXYJABSA-N 0 0 336.308 -0.669 40 30 EBEBRN Cc1cc(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N ZINC000005536960 377184090 /nfs/dbraw/zinc/18/40/90/377184090.db2.gz WCKWVCKPENJQDR-ZOLYEBIHSA-N 0 0 326.374 -0.321 40 30 EBEBRN COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccccc2)CC1=O ZINC000008559052 377407011 /nfs/dbraw/zinc/40/70/11/377407011.db2.gz BNKFYIOPQNQDCN-NSHDSACASA-N 0 0 343.339 -0.175 40 30 EBEBRN CN1C(=O)C2=NC(NNCc3ccc([N+](=O)[O-])o3)=N[C@H]2N(C)C1=O ZINC000020507313 379505563 /nfs/dbraw/zinc/50/55/63/379505563.db2.gz FVUAJRGVIYYPLN-NVCAIZGYSA-N 0 0 335.280 -0.711 40 30 EBEBRN COc1ccc(S(=O)(=O)N=C2NCN(CCN(C)C)CN2)cc1 ZINC000040387121 213295696 /nfs/dbraw/zinc/29/56/96/213295696.db2.gz KEGWJVFDAKBVKM-UHFFFAOYSA-N 0 0 341.437 -0.289 40 30 EBEBRN C=CCn1c(N2CCN(C(=O)CC)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000072260172 216086010 /nfs/dbraw/zinc/08/60/10/216086010.db2.gz KKWHYBXFPSOPPT-UHFFFAOYSA-N 0 0 346.391 -0.332 40 30 EBEBRN N#CC(=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O ZINC000096465752 376500908 /nfs/dbraw/zinc/50/09/08/376500908.db2.gz HKHSLKHQAVJIMB-ATVHPVEESA-N 0 0 337.361 -0.516 40 30 EBEBRN Nc1nonc1/C(=N/OCC(=O)N1CCOCC1)N1CCCCC1 ZINC000100481297 376531195 /nfs/dbraw/zinc/53/11/95/376531195.db2.gz NTPLZWQKYXLIKK-JXAWBTAJSA-N 0 0 338.368 -0.325 40 30 EBEBRN CC1(C)O[C@@H]2[C@H](n3cnc4c3ncnc4N)O[C@H](C(=O)NO)[C@H]2O1 ZINC000005008970 210360774 /nfs/dbraw/zinc/36/07/74/210360774.db2.gz HHUNLHXAOMTCFR-MOEZTCPLSA-N 0 0 336.308 -0.669 40 30 EBEBRN C=CCSc1nc2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004983201 210348556 /nfs/dbraw/zinc/34/85/56/210348556.db2.gz ZATIFJKJPWWYAJ-UKHPNBTGSA-N 0 0 339.377 -0.702 40 30 in-vitro EBEBRN C=CCc1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O ZINC000004892646 210314873 /nfs/dbraw/zinc/31/48/73/210314873.db2.gz OKZDKZYSGLVDOR-BIVLZKPYSA-N 0 0 337.372 -0.262 40 30 EBEBRN CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000004789819 210278938 /nfs/dbraw/zinc/27/89/38/210278938.db2.gz XHRVVAIFYNNIDS-NDKCEZKHSA-N 0 0 348.373 -0.846 40 30 EBEBRN COc1c(OC(C)=O)ccc(CN=Nc2nncn2N)c1[N+](=O)[O-] ZINC000408719250 420516922 /nfs/dbraw/zinc/51/69/22/420516922.db2.gz BCHUZBISSPFGEH-LHHJGKSTSA-N 0 0 335.280 0.280 40 30 EBEBRN CCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CC)=C(N2CC2)C1=O ZINC000104327116 219374312 /nfs/dbraw/zinc/37/43/12/219374312.db2.gz IVWHZPVLXUACEG-UHFFFAOYSA-N 0 0 332.360 -0.755 40 30 EBEBRN COc1cc(/C=N\NC(N)=S)cc(/C=N/NC(N)=S)c1O ZINC000035191171 213013283 /nfs/dbraw/zinc/01/32/83/213013283.db2.gz OBPVRVOIPRQOIR-YHKLRMRPSA-N 0 0 326.407 -0.265 40 30 EBEBRN CC1=CC(=O)CC(C)(C)[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000072319970 216149465 /nfs/dbraw/zinc/14/94/65/216149465.db2.gz FOONTNRMWNJWCL-PLJUSGQGSA-N 0 0 330.377 -0.636 40 30 biogenic,in-vitro EBEBRN CCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1 ZINC000575420894 382103427 /nfs/dbraw/zinc/10/34/27/382103427.db2.gz FLKZMGKMDWKPBZ-QWHCGFSZSA-N 0 0 344.414 -0.273 40 30 EBEBRN COC(=O)[C@]1(OC(C)=O)C(=O)NC2=C1C(=O)c1ccccc1C2=O ZINC000005663619 418944900 /nfs/dbraw/zinc/94/49/00/418944900.db2.gz QRGWUAPJLDTGIA-MRXNPFEDSA-N 0 0 329.264 -0.076 40 30 EBEBRN C=CCSc1nc2c(ncnc2N)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004983198 276906821 /nfs/dbraw/zinc/90/68/21/276906821.db2.gz ZATIFJKJPWWYAJ-YLJFRXORSA-N 0 0 339.377 -0.702 40 30 in-vitro EBEBRN Cn1c(/C=N/N2C[C@@H](CN3CCOCC3)OC2=O)ncc1[N+](=O)[O-] ZINC000017108683 375998812 /nfs/dbraw/zinc/99/88/12/375998812.db2.gz RILWUTQZRXWBOB-UWJMNNEMSA-N 0 0 338.324 -0.185 40 30 in-man EBEBRN CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000257346638 376353389 /nfs/dbraw/zinc/35/33/89/376353389.db2.gz XHRVVAIFYNNIDS-HPCHECBXSA-N 0 0 348.373 -0.846 40 30 EBEBRN COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccccc2)CC1=O ZINC000008559057 377407594 /nfs/dbraw/zinc/40/75/94/377407594.db2.gz BNKFYIOPQNQDCN-LLVKDONJSA-N 0 0 343.339 -0.175 40 30 EBEBRN C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000020768806 257855826 /nfs/dbraw/zinc/85/58/26/257855826.db2.gz FTKBAPNVTALXRD-UHFFFAOYSA-N 0 0 325.390 -0.145 40 30 EBEBRN O=C(OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O)c1ccccc1 ZINC000001574789 526421559 /nfs/dbraw/zinc/42/15/59/526421559.db2.gz PMDWLIBNRYRITE-QCEMKRCNSA-N 0 0 347.323 -0.395 40 30 EBEBRN C=CCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000195528675 240977329 /nfs/dbraw/zinc/97/73/29/240977329.db2.gz OKZDKZYSGLVDOR-BPKGMFCQSA-N 0 0 337.372 -0.262 40 30 EBEBRN CC1(C)O[C@H]2[C@@H](C(=O)NO)O[C@@H](n3cnc4c3ncnc4N)[C@H]2O1 ZINC000005008968 375902403 /nfs/dbraw/zinc/90/24/03/375902403.db2.gz HHUNLHXAOMTCFR-GLTNYXDESA-N 0 0 336.308 -0.669 40 30 EBEBRN Cc1cc(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C ZINC000005540400 377185135 /nfs/dbraw/zinc/18/51/35/377185135.db2.gz DFPFNKQBBAZTQH-QWQWKMKNSA-N 0 0 326.374 -0.321 40 30 EBEBRN C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)C(CC)CC)[C@@H](O)[C@H]1O ZINC000008643510 379832348 /nfs/dbraw/zinc/83/23/48/379832348.db2.gz DVPVDJQFSIJYLS-MYZSUADSSA-N 0 0 326.393 -0.833 40 30 biogenic,in-vitro EBEBRN CCOC(=O)N=C(N)N=NCC(C)=NNC(N)=NC(=O)OCC ZINC000008618836 210974353 /nfs/dbraw/zinc/97/43/53/210974353.db2.gz SIQBQUONHIOBAN-IOQJJMSRSA-N 0 0 328.333 -0.111 40 30 EBEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1C(=O)CS(C)(=O)=O ZINC000096068724 380974944 /nfs/dbraw/zinc/97/49/44/380974944.db2.gz HZDXFCMYUSEKNO-LLVKDONJSA-N 0 0 328.394 -0.512 40 30 EBEBRN CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@@H]1O ZINC000006655356 381967615 /nfs/dbraw/zinc/96/76/15/381967615.db2.gz XRQDFNLINLXZLB-PPCPHDFISA-N 0 0 328.413 -0.349 40 30 world EBEBRN COc1c(C=NNc2nnc(C)n2N)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408719366 421302922 /nfs/dbraw/zinc/30/29/22/421302922.db2.gz CTJIQWZKRUNTDN-WLRTZDKTSA-N 0 0 336.268 0.571 40 30 EBEBRN CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)ON1C(=O)CCC1=O ZINC000001731779 545940508 /nfs/dbraw/zinc/94/05/08/545940508.db2.gz OVQPXDHWGIUBIA-SSDOTTSWSA-N 0 0 329.309 -0.638 40 30 EBEBRN C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C(=O)CC[C@](O)(CO)[C@@H]2[C@@H]1O ZINC000230085060 803758496 /nfs/dbraw/zinc/75/84/96/803758496.db2.gz IBNYGHYDOSWFHJ-ROTRVHEKSA-N 0 0 328.361 -0.834 40 30 biogenic,in-vitro EBEBRN