smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)N[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)NS(C)(=O)=O ZINC000001580769 555704241 /nfs/dbraw/zinc/70/42/41/555704241.db2.gz HUGXNNOHHJYMRV-HTQZYQBOSA-N 0 0 432.520 -3.226 40 30 IAEBRN CS(=O)(=O)NC[C@@H](OS(C)(=O)=O)[C@@H](CNS(C)(=O)=O)OS(C)(=O)=O ZINC000001580771 555704172 /nfs/dbraw/zinc/70/41/72/555704172.db2.gz KFQYXRNFDHOZOR-HTQZYQBOSA-N 0 0 432.520 -3.226 40 30 IAEBRN CS(=O)(=O)NC[C@H](OS(C)(=O)=O)[C@H](CNS(C)(=O)=O)OS(C)(=O)=O ZINC000001580772 555704240 /nfs/dbraw/zinc/70/42/40/555704240.db2.gz KFQYXRNFDHOZOR-YUMQZZPRSA-N 0 0 432.520 -3.226 40 30 IAEBRN CS(=O)(=O)N[C@@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)NS(C)(=O)=O ZINC000001603998 555705321 /nfs/dbraw/zinc/70/53/21/555705321.db2.gz HUGXNNOHHJYMRV-YUMQZZPRSA-N 0 0 432.520 -3.226 40 30 IAEBRN CS(=O)(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1COC(=O)c1ccccc1 ZINC000004897251 525231483 /nfs/dbraw/zinc/23/14/83/525231483.db2.gz ILSRYSUVJATXQS-MYPMTAMASA-N 0 0 426.403 -1.003 40 30 IAEBRN CS(=O)(=O)O[C@@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1COC(=O)c1ccccc1 ZINC000004897252 556018655 /nfs/dbraw/zinc/01/86/55/556018655.db2.gz ILSRYSUVJATXQS-ATGSNQNLSA-N 0 0 426.403 -1.003 40 30 IAEBRN CS(=O)(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1 ZINC000004897253 556018651 /nfs/dbraw/zinc/01/86/51/556018651.db2.gz ILSRYSUVJATXQS-NGFQHRJXSA-N 0 0 426.403 -1.003 40 30 IAEBRN CS(=O)(=O)O[C@@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1 ZINC000004897254 556018607 /nfs/dbraw/zinc/01/86/07/556018607.db2.gz ILSRYSUVJATXQS-RZFFKMDDSA-N 0 0 426.403 -1.003 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000005222258 557077251 /nfs/dbraw/zinc/07/72/51/557077251.db2.gz STHKNNLRWCJMPL-XOQDQSMPSA-N 0 0 444.452 -1.175 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000005222266 557077448 /nfs/dbraw/zinc/07/74/48/557077448.db2.gz STHKNNLRWCJMPL-MJGFRHPXSA-N 0 0 444.452 -1.175 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000005222277 1067673036 /nfs/dbraw/zinc/67/30/36/1067673036.db2.gz STHKNNLRWCJMPL-ZABHYRFASA-N 0 0 444.452 -1.175 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000005222285 522135857 /nfs/dbraw/zinc/13/58/57/522135857.db2.gz STHKNNLRWCJMPL-VAUKQWBMSA-N 0 0 444.452 -1.175 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000006073449 527584748 /nfs/dbraw/zinc/58/47/48/527584748.db2.gz AFIGTVXPQVRFBQ-VQWXUCLKSA-N 0 0 439.517 -1.314 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000006073450 569213328 /nfs/dbraw/zinc/21/33/28/569213328.db2.gz AFIGTVXPQVRFBQ-QZJMGDKHSA-N 0 0 439.517 -1.314 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000006073472 569213309 /nfs/dbraw/zinc/21/33/09/569213309.db2.gz ZLRJIWCKOYOIAS-UQJIULLHSA-N 0 0 443.461 -3.622 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000006073474 527584706 /nfs/dbraw/zinc/58/47/06/527584706.db2.gz ZLRJIWCKOYOIAS-QBANMDISSA-N 0 0 443.461 -3.622 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872275 527585386 /nfs/dbraw/zinc/58/53/86/527585386.db2.gz AFIGTVXPQVRFBQ-UPQZSXAJSA-N 0 0 439.517 -1.314 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872276 527585312 /nfs/dbraw/zinc/58/53/12/527585312.db2.gz AFIGTVXPQVRFBQ-JAKNAGGZSA-N 0 0 439.517 -1.314 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296492 569215193 /nfs/dbraw/zinc/21/51/93/569215193.db2.gz ZLRJIWCKOYOIAS-NCAZUKJLSA-N 0 0 443.461 -3.622 40 30 IAEBRN OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296493 527585595 /nfs/dbraw/zinc/58/55/95/527585595.db2.gz ZLRJIWCKOYOIAS-NPWVHLPXSA-N 0 0 443.461 -3.622 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000013425182 522136052 /nfs/dbraw/zinc/13/60/52/522136052.db2.gz STHKNNLRWCJMPL-NULATQSGSA-N 0 0 444.452 -1.175 40 30 IAEBRN COc1ccc(C=NNc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1 ZINC000016215388 556591639 /nfs/dbraw/zinc/59/16/39/556591639.db2.gz NXJFOGLJJYVYRV-WONXFWQZSA-N 0 0 432.393 -1.109 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3ccc([N+](=O)[O-])o3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000016430353 557473340 /nfs/dbraw/zinc/47/33/40/557473340.db2.gz OXGYOIYULNIVTO-KDWZJZQMSA-N 0 0 436.341 -1.740 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3ccc([N+](=O)[O-])o3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000016430356 568624325 /nfs/dbraw/zinc/62/43/25/568624325.db2.gz OXGYOIYULNIVTO-HYXTZSEKSA-N 0 0 436.341 -1.740 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3ccc([N+](=O)[O-])o3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000016430359 568624192 /nfs/dbraw/zinc/62/41/92/568624192.db2.gz OXGYOIYULNIVTO-LEFDSTLVSA-N 0 0 436.341 -1.740 40 30 IAEBRN O=C1Nc2ccccc2C1=NNc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000016524116 556614090 /nfs/dbraw/zinc/61/40/90/556614090.db2.gz XCGWEUFWARCYQW-DMEFTLKTSA-N 0 0 427.377 -1.501 40 30 IAEBRN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000019119345 557497904 /nfs/dbraw/zinc/49/79/04/557497904.db2.gz ACGPPAIPQPXQAN-CJBFEEFESA-N 0 0 447.408 -1.527 40 30 IAEBRN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000019119349 557497888 /nfs/dbraw/zinc/49/78/88/557497888.db2.gz ACGPPAIPQPXQAN-STKKBKMJSA-N 0 0 447.408 -1.527 40 30 IAEBRN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O ZINC000019119353 557497805 /nfs/dbraw/zinc/49/78/05/557497805.db2.gz ACGPPAIPQPXQAN-QFMVQRRPSA-N 0 0 447.408 -1.527 40 30 IAEBRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-] ZINC000026830307 527124608 /nfs/dbraw/zinc/12/46/08/527124608.db2.gz NNRFRJQMBSBXGO-XHNCKOQMSA-N 0 0 433.422 -4.995 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000033764918 557810658 /nfs/dbraw/zinc/81/06/58/557810658.db2.gz STHKNNLRWCJMPL-PAASXJKLSA-N 0 0 444.452 -1.175 40 30 IAEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000033764919 522136766 /nfs/dbraw/zinc/13/67/66/522136766.db2.gz STHKNNLRWCJMPL-XUNCZMBYSA-N 0 0 444.452 -1.175 40 30 IAEBRN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O ZINC000035183232 521997258 /nfs/dbraw/zinc/99/72/58/521997258.db2.gz ACGPPAIPQPXQAN-BYARVBTNSA-N 0 0 447.408 -1.527 40 30 IAEBRN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)ccc1O ZINC000035183233 521996997 /nfs/dbraw/zinc/99/69/97/521996997.db2.gz ACGPPAIPQPXQAN-UZQNXXMGSA-N 0 0 447.408 -1.527 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3ccc([N+](=O)[O-])o3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000035183234 555962516 /nfs/dbraw/zinc/96/25/16/555962516.db2.gz OXGYOIYULNIVTO-SQBFFEIGSA-N 0 0 436.341 -1.740 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3ccc([N+](=O)[O-])o3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000035183235 555962462 /nfs/dbraw/zinc/96/24/62/555962462.db2.gz OXGYOIYULNIVTO-OJCBJYGOSA-N 0 0 436.341 -1.740 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000035188432 555985251 /nfs/dbraw/zinc/98/52/51/555985251.db2.gz CDZOFNXZEFGZRU-IVRPWRNLSA-N 0 0 446.380 -1.333 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000035188434 555985245 /nfs/dbraw/zinc/98/52/45/555985245.db2.gz CDZOFNXZEFGZRU-UTAFKRLHSA-N 0 0 446.380 -1.333 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000035188436 555985289 /nfs/dbraw/zinc/98/52/89/555985289.db2.gz CDZOFNXZEFGZRU-AZSSBXOSSA-N 0 0 446.380 -1.333 40 30 IAEBRN Nc1nc2c(nc(NN=Cc3cccc([N+](=O)[O-])c3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000035188438 555985207 /nfs/dbraw/zinc/98/52/07/555985207.db2.gz CDZOFNXZEFGZRU-CMDTVKIKSA-N 0 0 446.380 -1.333 40 30 IAEBRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000035332954 527125077 /nfs/dbraw/zinc/12/50/77/527125077.db2.gz NNRFRJQMBSBXGO-YIZRAAEISA-N 0 0 433.422 -4.995 40 30 IAEBRN O=C(N=C1N[C@@H]2CS(=O)(=O)C[C@H]2S1)C(=O)N=C1N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000039162205 527661640 /nfs/dbraw/zinc/66/16/40/527661640.db2.gz CBWAIUHJYUNBCD-KVFPUHGPSA-N 0 0 438.534 -2.244 40 30 IAEBRN O=C(N=C1N[C@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000039162206 527661910 /nfs/dbraw/zinc/66/19/10/527661910.db2.gz CBWAIUHJYUNBCD-DKXJUACHSA-N 0 0 438.534 -2.244 40 30 IAEBRN O=C(N=C1N[C@H]2CS(=O)(=O)C[C@@H]2S1)C(=O)N=C1N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000039162207 527661557 /nfs/dbraw/zinc/66/15/57/527661557.db2.gz CBWAIUHJYUNBCD-XAMCCFCMSA-N 0 0 438.534 -2.244 40 30 IAEBRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000071404967 522032347 /nfs/dbraw/zinc/03/23/47/522032347.db2.gz PKLYDGYDEGUNLA-JDHTZPNRSA-N 0 0 446.456 -1.049 40 30 IAEBRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000071404968 522032744 /nfs/dbraw/zinc/03/27/44/522032744.db2.gz PKLYDGYDEGUNLA-UYNCBMGVSA-N 0 0 446.456 -1.049 40 30 IAEBRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@@H](O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000071404969 522034277 /nfs/dbraw/zinc/03/42/77/522034277.db2.gz PKLYDGYDEGUNLA-PAFSWTEASA-N 0 0 446.456 -1.049 40 30 IAEBRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)[C@@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000071404970 522034321 /nfs/dbraw/zinc/03/43/21/522034321.db2.gz PKLYDGYDEGUNLA-ONMOPFETSA-N 0 0 446.456 -1.049 40 30 IAEBRN O=C(CCOCCOCCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O ZINC000100008579 526523375 /nfs/dbraw/zinc/52/33/75/526523375.db2.gz TUPOSLKVPPFQGR-UHFFFAOYSA-N 0 0 442.421 -1.025 40 30 IAEBRN CS(=O)(=O)N[C@@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)NS(C)(=O)=O ZINC000100419859 557260094 /nfs/dbraw/zinc/26/00/94/557260094.db2.gz HUGXNNOHHJYMRV-OCAPTIKFSA-N 0 0 432.520 -3.226 40 30 IAEBRN Nc1nc2c(nc(NN=C3C(=O)Nc4ccccc43)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000103402366 568896416 /nfs/dbraw/zinc/89/64/16/568896416.db2.gz KTIOQJISOHJZQO-LKGUXBDMSA-N 0 0 442.392 -1.918 40 30 IAEBRN CS(=O)(=O)NC[C@@H](OS(C)(=O)=O)[C@H](CNS(C)(=O)=O)OS(C)(=O)=O ZINC000104062511 557319860 /nfs/dbraw/zinc/31/98/60/557319860.db2.gz KFQYXRNFDHOZOR-OCAPTIKFSA-N 0 0 432.520 -3.226 40 30 IAEBRN CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)OS(C)(=O)=O ZINC000104149296 525231160 /nfs/dbraw/zinc/23/11/60/525231160.db2.gz UXFINMGJACYPLQ-OCAPTIKFSA-N 0 0 434.488 -2.372 40 30 IAEBRN CS(=O)(=O)OC[C@@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)OS(C)(=O)=O ZINC000104149299 557321272 /nfs/dbraw/zinc/32/12/72/557321272.db2.gz UXFINMGJACYPLQ-HTQZYQBOSA-N 0 0 434.488 -2.372 40 30 IAEBRN CS(=O)(=O)OC[C@H](OS(C)(=O)=O)[C@H](COS(C)(=O)=O)OS(C)(=O)=O ZINC000104149304 557321298 /nfs/dbraw/zinc/32/12/98/557321298.db2.gz UXFINMGJACYPLQ-YUMQZZPRSA-N 0 0 434.488 -2.372 40 30 IAEBRN CS(=O)(=O)OCC(COS(C)(=O)=O)(COS(C)(=O)=O)COS(C)(=O)=O ZINC000104344615 557325464 /nfs/dbraw/zinc/32/54/64/557325464.db2.gz VXAXRXCTWLSTHD-UHFFFAOYSA-N 0 0 448.515 -2.122 40 30 IAEBRN CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 ZINC000225455352 560043569 /nfs/dbraw/zinc/04/35/69/560043569.db2.gz ZEMSXERQBUSFBA-KMYOWJDCSA-N 0 0 440.445 -1.813 40 30 biogenic,in-vitro IAEBRN Nc1nc2c(nc(NN=C3C(=O)Nc4ccccc43)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000253568021 556698431 /nfs/dbraw/zinc/69/84/31/556698431.db2.gz KTIOQJISOHJZQO-DGHXPGOUSA-N 0 0 442.392 -1.506 40 30 IAEBRN Nc1nc2c(nc(NN=C3C(=O)Nc4ccccc43)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000253568022 556698367 /nfs/dbraw/zinc/69/83/67/556698367.db2.gz KTIOQJISOHJZQO-MJDBVRFSSA-N 0 0 442.392 -1.506 40 30 IAEBRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-] ZINC000255969360 569255748 /nfs/dbraw/zinc/25/57/48/569255748.db2.gz DJXDNYKQOZYOFK-IVZWLZJFSA-N 0 0 447.449 -4.605 40 30 IAEBRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-] ZINC000255969361 569255757 /nfs/dbraw/zinc/25/57/57/569255757.db2.gz DJXDNYKQOZYOFK-LPEHRKFASA-N 0 0 447.449 -4.605 40 30 IAEBRN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)ccc1O ZINC000257346746 557008627 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Nc1nc2c(nc(NN=Cc3ccc([N+](=O)[O-])o3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000257346796 557008848 /nfs/dbraw/zinc/00/88/48/557008848.db2.gz OXGYOIYULNIVTO-YQQRJMCASA-N 0 0 436.341 -1.327 40 30 IAEBRN CC1CC(=O)C(=O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(CO)OC[C@@]13[C@@H]2[C@H](O)[C@@H]4O ZINC000257527351 557123096 /nfs/dbraw/zinc/12/30/96/557123096.db2.gz QXKKRGMRXXMDDP-IGTTWBJYSA-N 0 0 426.418 -2.981 40 30 biogenic,in-vitro IAEBRN CC1CC(=O)C(=O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(CO)OC[C@@]13[C@@H]2[C@@H](O)[C@H]4O ZINC000257527352 557123472 /nfs/dbraw/zinc/12/34/72/557123472.db2.gz QXKKRGMRXXMDDP-JPEPLHCZSA-N 0 0 426.418 -2.981 40 30 biogenic,in-vitro IAEBRN CC1CC(=O)C(=O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(CO)OC[C@@]13[C@@H]2[C@H](O)[C@H]4O ZINC000257527353 557123221 /nfs/dbraw/zinc/12/32/21/557123221.db2.gz QXKKRGMRXXMDDP-MUFRDHAFSA-N 0 0 426.418 -2.981 40 30 biogenic,in-vitro IAEBRN CC1CC(=O)C(=O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(CO)OC[C@@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000257527354 557123112 /nfs/dbraw/zinc/12/31/12/557123112.db2.gz QXKKRGMRXXMDDP-VWZVTTGPSA-N 0 0 426.418 -2.981 40 30 biogenic,in-vitro IAEBRN N#Cc1cccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424895 568864906 /nfs/dbraw/zinc/86/49/06/568864906.db2.gz VULPLBAKJZCSTK-BYNSBNAKSA-N 0 0 431.517 -1.517 40 30 IAEBRN N#Cc1cccc(S(=O)(=O)N2[C@@H]3CS(=O)(=O)C[C@@H]3N[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424898 568864992 /nfs/dbraw/zinc/86/49/92/568864992.db2.gz VULPLBAKJZCSTK-LXTVHRRPSA-N 0 0 431.517 -1.517 40 30 IAEBRN N#Cc1cccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424899 568864866 /nfs/dbraw/zinc/86/48/66/568864866.db2.gz VULPLBAKJZCSTK-PYHGIMPFSA-N 0 0 431.517 -1.517 40 30 IAEBRN N#Cc1cccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000575424900 568864995 /nfs/dbraw/zinc/86/49/95/568864995.db2.gz VULPLBAKJZCSTK-ZQDZILKHSA-N 0 0 431.517 -1.517 40 30 IAEBRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CS)C(=O)[O-] ZINC000644163746 557093553 /nfs/dbraw/zinc/09/35/53/557093553.db2.gz AEGSIYIIMVBZQU-DJLDLDEBSA-N 0 0 449.490 -3.848 40 30 IAEBRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CS)C(=O)[O-] ZINC000644163747 557093721 /nfs/dbraw/zinc/09/37/21/557093721.db2.gz AEGSIYIIMVBZQU-XHNCKOQMSA-N 0 0 449.490 -3.848 40 30 IAEBRN