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@H](CC(=O)[O-])NC(=O)CN1CCc2ccc(N3CC[NH2+]CC3)cc2C1=O ZINC000000839575 212143230 /nfs/dbraw/zinc/14/32/30/212143230.db2.gz QTVKUFZTCJLGEJ-OAHLLOKOSA-N 0 0 384.436 -0.313 1 30 in-vivo GBEFRN COc1ccc(C(=O)C#Cc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1 ZINC000001635882 209168672 /nfs/dbraw/zinc/16/86/72/209168672.db2.gz DDGLCXXZOJBUFI-BRWVUGGUSA-N 0 0 386.360 -0.580 1 30 GBEFRN Nc1nc(N=NC[C@@H]2CC=CCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003932661 581095893 /nfs/dbraw/zinc/09/58/93/581095893.db2.gz XWNBDTFQJKIERB-ZKXZFKBMSA-N 0 0 389.416 -0.226 1 30 GBEFRN CCCCC#Cc1nc(=NOC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 ZINC000003948104 206225200 /nfs/dbraw/zinc/22/52/00/206225200.db2.gz NIZLYCJGSQRCLN-IWCJZZDYSA-N 0 0 377.401 -0.047 1 30 in-vivo GBEFRN CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O ZINC000005440252 560202125 /nfs/dbraw/zinc/20/21/25/560202125.db2.gz MGGPOESVKAWHRB-KZOVRTNRSA-N 0 0 394.420 -0.924 1 30 in-vitro GBEFRN CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 ZINC000005767563 209189884 /nfs/dbraw/zinc/18/98/84/209189884.db2.gz PIHGROVBUUNPDW-OHQJEHTLSA-N 0 0 396.392 -0.725 1 30 GBEFRN CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2 ZINC000005767566 206261441 /nfs/dbraw/zinc/26/14/41/206261441.db2.gz PIHGROVBUUNPDW-MXYOJWFDSA-N 0 0 396.392 -0.725 1 30 GBEFRN C#C[C@]1(CO)O[C@@H](n2cc(I)c(N)nc2=O)C[C@@H]1O ZINC000005828066 209142494 /nfs/dbraw/zinc/14/24/94/209142494.db2.gz UBGAEGHOQMUOPI-VAOFZXAKSA-N 0 0 377.138 -0.926 1 30 GBEFRN C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO ZINC000006491350 291093372 /nfs/dbraw/zinc/09/33/72/291093372.db2.gz RJUDPZVUPTWQOS-AIWDPELLSA-N 0 0 396.436 -0.305 1 30 biogenic,in-vitro GBEFRN COc1cc(C=NN2CC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1 ZINC000008216948 533481065 /nfs/dbraw/zinc/48/10/65/533481065.db2.gz IYPVLAWATVWDNP-GIJQJNRQSA-N 0 0 376.369 -0.182 1 30 GBEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012153841 571693317 /nfs/dbraw/zinc/69/33/17/571693317.db2.gz SWYRVCGNMNAFEK-MJNDQYGBSA-N 0 0 386.441 -0.576 1 30 endogenous,in-man GBEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012153842 571693402 /nfs/dbraw/zinc/69/34/02/571693402.db2.gz SWYRVCGNMNAFEK-LNUVWLBSSA-N 0 0 386.441 -0.576 1 30 endogenous,in-man GBEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012153843 571693384 /nfs/dbraw/zinc/69/33/84/571693384.db2.gz SWYRVCGNMNAFEK-GQJXACGQSA-N 0 0 386.441 -0.576 1 30 endogenous,in-man GBEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000012153844 571693285 /nfs/dbraw/zinc/69/32/85/571693285.db2.gz SWYRVCGNMNAFEK-MBJPEWIUSA-N 0 0 386.441 -0.576 1 30 endogenous,in-man GBEFRN CCCCOCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405275 206246127 /nfs/dbraw/zinc/24/61/27/206246127.db2.gz XSKWXZRHLGGOFS-IWCJZZDYSA-N 0 0 377.401 -0.812 1 30 GBEFRN CCCCC[C@@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405371 209164802 /nfs/dbraw/zinc/16/48/02/209164802.db2.gz LEGBYFGNEIANHI-ADUAKINBSA-N 0 0 391.428 -0.687 1 30 GBEFRN CCCCC[C@H](O)C#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405372 206245432 /nfs/dbraw/zinc/24/54/32/206245432.db2.gz LEGBYFGNEIANHI-MBRXSIFGSA-N 0 0 391.428 -0.687 1 30 GBEFRN CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CNC(C)=O)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405410 203775544 /nfs/dbraw/zinc/77/55/44/203775544.db2.gz SUWNGWJYONLIJJ-XKLVTHTNSA-N 0 0 388.428 -0.295 1 30 GBEFRN Nc1nc(N=NC=C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012405474 581095912 /nfs/dbraw/zinc/09/59/12/581095912.db2.gz OQTDDJWLOUEHCM-DNZQAUTHSA-N 0 0 389.416 -0.082 1 30 GBEFRN Nc1nc(N=NC[C@H]2CC=CCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012405475 581095940 /nfs/dbraw/zinc/09/59/40/581095940.db2.gz XWNBDTFQJKIERB-CGIOHZLJSA-N 0 0 389.416 -0.226 1 30 GBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccco2)nc3N)[C@H](O)[C@@H]1O ZINC000012405843 203776254 /nfs/dbraw/zinc/77/62/54/203776254.db2.gz YGJTXZLLALEEMC-MOROJQBDSA-N 0 0 398.379 -0.843 1 30 GBEFRN O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(OCCO)cc1 ZINC000013472403 221269449 /nfs/dbraw/zinc/26/94/49/221269449.db2.gz RPMQOXWNQVFNFH-OAHLLOKOSA-N 0 0 394.409 -0.531 1 30 GBEFRN CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013475052 212097596 /nfs/dbraw/zinc/09/75/96/212097596.db2.gz QPMWMOJXQPUBBF-BGIGGGFGSA-N 0 0 381.392 -0.121 1 30 GBEFRN CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=O)OC(C)=O ZINC000013533153 519755934 /nfs/dbraw/zinc/75/59/34/519755934.db2.gz UAOKXEHOENRFMP-XUWVNRHRSA-N 0 0 390.341 -0.525 1 30 in-vitro GBEFRN CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=O)OC(C)=O ZINC000013533156 519756284 /nfs/dbraw/zinc/75/62/84/519756284.db2.gz UAOKXEHOENRFMP-YHUYYLMFSA-N 0 0 390.341 -0.525 1 30 in-vitro GBEFRN CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=O)OC(C)=O ZINC000013533159 519756101 /nfs/dbraw/zinc/75/61/01/519756101.db2.gz UAOKXEHOENRFMP-FZKCQIBNSA-N 0 0 390.341 -0.525 1 30 in-vitro GBEFRN CC(=O)N[C@@H](C(=O)NCCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560207 221273412 /nfs/dbraw/zinc/27/34/12/221273412.db2.gz KCKYNOWDDSHDIY-FXUDXRNXSA-N 0 0 389.456 -0.397 1 30 GBEFRN CCCN(CC1CC1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560236 581097594 /nfs/dbraw/zinc/09/75/94/581097594.db2.gz JCDGHYKEBFNXJD-QPSCCSFWSA-N 0 0 381.477 -0.108 1 30 GBEFRN CCCN(CC1CC1)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560237 581097520 /nfs/dbraw/zinc/09/75/20/581097520.db2.gz JCDGHYKEBFNXJD-CBBWQLFWSA-N 0 0 381.477 -0.108 1 30 GBEFRN CC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560258 204495312 /nfs/dbraw/zinc/49/53/12/204495312.db2.gz GZZBJWHDLIXNQW-NCPBCQDQSA-N 0 0 381.477 -0.252 1 30 GBEFRN CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@](O)(C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560268 206981521 /nfs/dbraw/zinc/98/15/21/206981521.db2.gz JHAPJHXPWDDJPW-MRHIQRDNSA-N 0 0 385.465 -0.993 1 30 GBEFRN CCCN(CCC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@](O)(C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560269 204496219 /nfs/dbraw/zinc/49/62/19/204496219.db2.gz JHAPJHXPWDDJPW-JRATXPSKSA-N 0 0 385.465 -0.993 1 30 GBEFRN CCCN(CCC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@](O)(C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560270 210069127 /nfs/dbraw/zinc/06/91/27/210069127.db2.gz JHAPJHXPWDDJPW-NEULZYRMSA-N 0 0 385.465 -0.993 1 30 GBEFRN CCCN(CCC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@](O)(C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560271 210068143 /nfs/dbraw/zinc/06/81/43/210068143.db2.gz JHAPJHXPWDDJPW-APNQJHFZSA-N 0 0 385.465 -0.993 1 30 GBEFRN COc1ccc(S(=O)(=O)N2CCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000013801747 210092088 /nfs/dbraw/zinc/09/20/88/210092088.db2.gz RRETZYBLLSHELY-LBPRGKRZSA-N 0 0 392.455 -0.233 1 30 GBEFRN COCCOc1ccc(S(=O)(=O)N2C[C@H](NOC)C[C@@H]2C(=O)NO)cc1 ZINC000013803461 221289029 /nfs/dbraw/zinc/28/90/29/221289029.db2.gz AKTPDJLIUXRMDA-BXUZGUMPSA-N 0 0 389.430 -0.500 1 30 GBEFRN Nc1nc(N=NCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013819003 581095981 /nfs/dbraw/zinc/09/59/81/581095981.db2.gz XJFMHMFFBSOEPR-PNHMZMSVSA-N 0 0 391.432 -0.002 1 30 GBEFRN COc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1 ZINC000013835745 210093683 /nfs/dbraw/zinc/09/36/83/210093683.db2.gz CHCOTWNQXXEITG-SWLSCSKDSA-N 0 0 385.442 -0.336 1 30 GBEFRN CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(=O)(=O)[N-][N+]#N)O1 ZINC000014277377 207019010 /nfs/dbraw/zinc/01/90/10/207019010.db2.gz GWLMSGYXXQBSEQ-JAKMQLQISA-N 0 0 387.348 -0.535 1 30 GBEFRN CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062383 571729883 /nfs/dbraw/zinc/72/98/83/571729883.db2.gz XTODSGVDHGMKSN-OKZOJZRJSA-N 0 0 386.441 -0.587 1 30 endogenous,in-man GBEFRN CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062387 571730541 /nfs/dbraw/zinc/73/05/41/571730541.db2.gz XTODSGVDHGMKSN-HHQZKAEDSA-N 0 0 386.441 -0.587 1 30 endogenous,in-man GBEFRN CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062391 571730660 /nfs/dbraw/zinc/73/06/60/571730660.db2.gz XTODSGVDHGMKSN-DYVNPVLTSA-N 0 0 386.441 -0.587 1 30 endogenous,in-man GBEFRN CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062393 571730592 /nfs/dbraw/zinc/73/05/92/571730592.db2.gz XTODSGVDHGMKSN-XBKCRLQGSA-N 0 0 386.441 -0.587 1 30 endogenous,in-man GBEFRN C[C@@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062623 571730759 /nfs/dbraw/zinc/73/07/59/571730759.db2.gz ZZFQYZCZBBRLTI-LPGSEVSKSA-N 0 0 388.457 -0.495 1 30 endogenous,in-man GBEFRN C[C@H](CC[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062625 571730576 /nfs/dbraw/zinc/73/05/76/571730576.db2.gz ZZFQYZCZBBRLTI-WZRVNMAASA-N 0 0 388.457 -0.495 1 30 endogenous,in-man GBEFRN C[C@@H](CC[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062627 571730695 /nfs/dbraw/zinc/73/06/95/571730695.db2.gz ZZFQYZCZBBRLTI-IKAKPWHHSA-N 0 0 388.457 -0.495 1 30 endogenous,in-man GBEFRN C[C@H](CC[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015062629 571730785 /nfs/dbraw/zinc/73/07/85/571730785.db2.gz ZZFQYZCZBBRLTI-ROPREEPBSA-N 0 0 388.457 -0.495 1 30 endogenous,in-man GBEFRN COc1ccc(C(=O)C#Cc2cn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1 ZINC000017221597 212104126 /nfs/dbraw/zinc/10/41/26/212104126.db2.gz DDGLCXXZOJBUFI-ZACQAIPSSA-N 0 0 386.360 -0.580 1 30 GBEFRN COc1ccc(C(=O)C#Cc2cn([C@@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1 ZINC000017221600 212104919 /nfs/dbraw/zinc/10/49/19/212104919.db2.gz DDGLCXXZOJBUFI-BBWFWOEESA-N 0 0 386.360 -0.580 1 30 GBEFRN COc1ccc(C(=O)C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1 ZINC000017221603 206251604 /nfs/dbraw/zinc/25/16/04/206251604.db2.gz DDGLCXXZOJBUFI-GVDBMIGSSA-N 0 0 386.360 -0.580 1 30 GBEFRN COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1 ZINC000025966619 207307304 /nfs/dbraw/zinc/30/73/04/207307304.db2.gz QPEZTCMCOIDQRV-SMDDNHRTSA-N 0 0 383.426 -0.045 1 30 GBEFRN Nc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000026295193 581095889 /nfs/dbraw/zinc/09/58/89/581095889.db2.gz LXNMJIMFUJADFH-GRHWWUNPSA-N 0 0 389.412 -0.933 1 30 GBEFRN Nc1nc(C#CC2(O)CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000026295197 581095879 /nfs/dbraw/zinc/09/58/79/581095879.db2.gz LXNMJIMFUJADFH-KEAXFYSCSA-N 0 0 389.412 -0.933 1 30 GBEFRN Nc1nc(=O)n([C@@H]2O[C@H](CS)[C@H](O)[C@H]2F)cc1I ZINC000026389001 207312872 /nfs/dbraw/zinc/31/28/72/207312872.db2.gz PLUYXMZFGCAPJB-MNCSTQPFSA-N 0 0 387.174 -0.044 1 30 GBEFRN COC1=C(C)C2(OCCO2)C(=O)C2=C1N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O ZINC000026674710 207317896 /nfs/dbraw/zinc/31/78/96/207317896.db2.gz NUZDSOHPABZVJE-ZEDKHECFSA-N 0 0 393.396 -0.790 1 30 GBEFRN C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000026737863 209177864 /nfs/dbraw/zinc/17/78/64/209177864.db2.gz XUBGGMQPGQRZMO-NMPULWQSSA-N 0 0 391.420 -0.023 1 30 GBEFRN CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O ZINC000026748461 207319432 /nfs/dbraw/zinc/31/94/32/207319432.db2.gz LCFSIJBXLXMEAM-NWANDNLSSA-N 0 0 397.476 -0.071 1 30 GBEFRN C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1 ZINC000026749498 206253342 /nfs/dbraw/zinc/25/33/42/206253342.db2.gz XUBGGMQPGQRZMO-FLUYPTESSA-N 0 0 391.420 -0.023 1 30 GBEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2CN(CCCC)C[C@@H](CO)O2)c1=O ZINC000027184685 206253007 /nfs/dbraw/zinc/25/30/07/206253007.db2.gz WHHJHYWPGGBJMV-NWDGAFQWSA-N 0 0 378.433 -0.354 1 30 GBEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2CN(CCCC)C[C@H](CO)O2)c1=O ZINC000027184692 209177455 /nfs/dbraw/zinc/17/74/55/209177455.db2.gz WHHJHYWPGGBJMV-VXGBXAGGSA-N 0 0 378.433 -0.354 1 30 GBEFRN CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C=O ZINC000027331420 207324887 /nfs/dbraw/zinc/32/48/87/207324887.db2.gz OSANQLDCWPITIN-JURCDPSOSA-N 0 0 380.445 -0.803 1 30 GBEFRN CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@](C)=O)NC(=O)CS ZINC000028000008 207333530 /nfs/dbraw/zinc/33/35/30/207333530.db2.gz RIWGGIBTQIYKGG-OLXKUKDPSA-N 0 0 385.511 -0.747 1 30 GBEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028526075 209181151 /nfs/dbraw/zinc/18/11/51/209181151.db2.gz VJCSPSPTFYXXJB-MRXNPFEDSA-N 0 0 395.437 -0.185 1 30 GBEFRN CCCc1ccc(C#Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)[nH]c2=O)cc1 ZINC000028707683 209180738 /nfs/dbraw/zinc/18/07/38/209180738.db2.gz VWECJOHABZYXON-VXIBKDFQSA-N 0 0 386.404 -0.500 1 30 GBEFRN CO/N=C(\CN)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[NH2+]1 ZINC000028709431 207347148 /nfs/dbraw/zinc/34/71/48/207347148.db2.gz SAPJIYPYOWDKGF-QFOFMFPASA-N 0 0 398.485 -0.435 1 30 GBEFRN C#CCNC(N=N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCC(N)=O ZINC000028712903 204880476 /nfs/dbraw/zinc/88/04/76/204880476.db2.gz ZANXCHSTWUZZFE-UHFFFAOYSA-N 0 0 389.890 -0.043 1 30 GBEFRN C#C[C@H](CC(=O)[O-])NC(=O)c1cc2n(n1)CCN(CCC1CC[NH2+]CC1)C2=O ZINC000029330621 209180954 /nfs/dbraw/zinc/18/09/54/209180954.db2.gz YRUUPOAKAPZUGB-CQSZACIVSA-N 0 0 387.440 -0.065 1 30 GBEFRN CCCN(CC1CC1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029562887 581097512 /nfs/dbraw/zinc/09/75/12/581097512.db2.gz JCDGHYKEBFNXJD-AJNGGQMLSA-N 0 0 381.477 -0.108 1 30 GBEFRN CCCN(CC1CC1)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029562890 581097553 /nfs/dbraw/zinc/09/75/53/581097553.db2.gz JCDGHYKEBFNXJD-ZQDZILKHSA-N 0 0 381.477 -0.108 1 30 GBEFRN CC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029566551 207364654 /nfs/dbraw/zinc/36/46/54/207364654.db2.gz GZZBJWHDLIXNQW-XMXNAFIOSA-N 0 0 381.477 -0.252 1 30 GBEFRN C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO ZINC000031157281 209193168 /nfs/dbraw/zinc/19/31/68/209193168.db2.gz OZJAAHIGUMFSHY-MYBIUHGVSA-N 0 0 394.420 -0.099 1 30 GBEFRN C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](C=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO ZINC000031157286 291093385 /nfs/dbraw/zinc/09/33/85/291093385.db2.gz OZJAAHIGUMFSHY-AIWDPELLSA-N 0 0 394.420 -0.099 1 30 biogenic,in-vitro GBEFRN CC(=O)/C=C/[C@@]1(O)[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000031169699 519353915 /nfs/dbraw/zinc/35/39/15/519353915.db2.gz ISXANBIHUVHPID-QIDZFJLTSA-N 0 0 388.457 -0.496 1 30 GBEFRN COC(=O)CN(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O)C=O)C(=O)OCc1ccccc1 ZINC000031896587 207389136 /nfs/dbraw/zinc/38/91/36/207389136.db2.gz GNURKGQKXGWCSC-YQQAZPJKSA-N 0 0 396.396 -0.776 1 30 GBEFRN COC(=O)CN(C[C@H](O)[C@H](NC(C)=O)[C@@H](O)C=O)C(=O)OCc1ccccc1 ZINC000031896596 207387875 /nfs/dbraw/zinc/38/78/75/207387875.db2.gz GNURKGQKXGWCSC-ZOBUZTSGSA-N 0 0 396.396 -0.776 1 30 GBEFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C#CI)[C@@H](O)[C@H]1O ZINC000032064586 209179588 /nfs/dbraw/zinc/17/95/88/209179588.db2.gz SLDOTDVQNFUCHQ-IOSLPCCCSA-N 0 0 387.137 -0.576 1 30 GBEFRN C[C@H](/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000032296576 291096782 /nfs/dbraw/zinc/09/67/82/291096782.db2.gz RIUMIKAUMHZQMP-IQUVFKTMSA-N 0 0 388.457 -0.544 1 30 biogenic,in-vitro GBEFRN C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12C(=O)O[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O ZINC000033940858 212111736 /nfs/dbraw/zinc/11/17/36/212111736.db2.gz FAAQEWNSVUDRKJ-QNZWLQKMSA-N 0 0 380.437 -0.306 1 30 biogenic,in-vitro GBEFRN C[C@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2(C)C ZINC000034097332 291097190 /nfs/dbraw/zinc/09/71/90/291097190.db2.gz SMBCGBWABYMHIN-DBCWZAFBSA-N 0 0 388.457 -0.544 1 30 biogenic,in-vitro GBEFRN CC1=C(/C=C/[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C[C@H](O)C1=O ZINC000034575552 291094290 /nfs/dbraw/zinc/09/42/90/291094290.db2.gz ZZMRRHANYHOIDL-ZAOJPUBHSA-N 0 0 386.441 -0.576 1 30 biogenic,in-vitro GBEFRN CCCC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000034600850 221800119 /nfs/dbraw/zinc/80/01/19/221800119.db2.gz ITVRELFVFCOUMV-ZVZWZHPPSA-N 0 0 381.385 -0.054 1 30 in-vivo GBEFRN C=C(C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@@H](C=O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO ZINC000034635731 212117540 /nfs/dbraw/zinc/11/75/40/212117540.db2.gz OZJAAHIGUMFSHY-SQFWDQPPSA-N 0 0 394.420 -0.099 1 30 GBEFRN CON=c1nc(C#Cc2ccccn2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800868 206257677 /nfs/dbraw/zinc/25/76/77/206257677.db2.gz CMMXTSNUEHRJEY-XKLVTHTNSA-N 0 0 398.379 -0.794 1 30 in-vivo GBEFRN CON=c1nc(C#Cc2cccnc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800870 203788128 /nfs/dbraw/zinc/78/81/28/203788128.db2.gz XQAKVNKMDSEKNH-XKLVTHTNSA-N 0 0 398.379 -0.794 1 30 in-vivo GBEFRN CON=c1nc(C#Cc2ccncc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800872 209182363 /nfs/dbraw/zinc/18/23/63/209182363.db2.gz NZIZYIGAKAUPPW-XKLVTHTNSA-N 0 0 398.379 -0.794 1 30 in-vivo GBEFRN CON=c1nc(C#Cc2ccccc2)[nH]c2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000034800906 206256851 /nfs/dbraw/zinc/25/68/51/206256851.db2.gz GWYJBOYUQUUQGN-GCUGWZBJSA-N 0 0 397.391 -0.189 1 30 in-vivo GBEFRN C[C@H]1C=C[C@@]2(O1)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=CC(=O)CC2(C)C ZINC000035815431 291097420 /nfs/dbraw/zinc/09/74/20/291097420.db2.gz DDMIPYQLIZVPJH-SGRKQYAJSA-N 0 0 384.425 -0.558 1 30 biogenic,in-vitro GBEFRN CC(=O)/C=C/C1=C(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C ZINC000035826339 291093685 /nfs/dbraw/zinc/09/36/85/291093685.db2.gz XSVHCRJRFKFCSN-MMNBODBLSA-N 0 0 386.441 -0.576 1 30 biogenic,in-vitro GBEFRN CC1=CC(=O)C[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC[C@H](C)O ZINC000038209351 291094547 /nfs/dbraw/zinc/09/45/47/291094547.db2.gz ZPPHJASYLFNAQG-BWTDVPNDSA-N 0 0 388.457 -0.495 1 30 biogenic,in-vitro GBEFRN C[C@@H](/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038321715 291095739 /nfs/dbraw/zinc/09/57/39/291095739.db2.gz RIUMIKAUMHZQMP-DBCWZAFBSA-N 0 0 388.457 -0.544 1 30 biogenic,in-vitro GBEFRN COc1cc(/C=C/C(C)=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000039161910 291095729 /nfs/dbraw/zinc/09/57/29/291095729.db2.gz NJIDBJNWHPSXTE-LSUNSJSKSA-N 0 0 384.381 -0.515 1 30 biogenic,in-vitro GBEFRN C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O ZINC000040394373 205063761 /nfs/dbraw/zinc/06/37/61/205063761.db2.gz FKDPVQYTQVJUGD-HSVPYRLXSA-N 0 0 381.425 -0.018 1 30 GBEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)CO1)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CO)[C@@H]12 ZINC000040423945 212118767 /nfs/dbraw/zinc/11/87/67/212118767.db2.gz VWYMVCZLRRVYJQ-ONCJGSTBSA-N 0 0 380.393 -0.535 1 30 GBEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2CN(CCCC)C[C@@H](CO)O2)c1=O ZINC000040709746 206195848 /nfs/dbraw/zinc/19/58/48/206195848.db2.gz WHHJHYWPGGBJMV-RYUDHWBXSA-N 0 0 378.433 -0.354 1 30 GBEFRN C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@](O)(CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 ZINC000040873785 209095688 /nfs/dbraw/zinc/09/56/88/209095688.db2.gz BWFIEPPPOFKOKO-NPUYJLKLSA-N 0 0 394.420 -0.385 1 30 biogenic,in-vitro GBEFRN C[C@@H]1C/C(=C\CO)C(=O)O[C@@H]2CCN(C)CC=C(COC(=O)[C@]1(C)O)C2=O ZINC000040892881 205073739 /nfs/dbraw/zinc/07/37/39/205073739.db2.gz DJXQRYTVVBNRKB-DCHICZMSSA-N 0 0 381.425 -0.018 1 30 GBEFRN N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCC(=O)N1CCN(C(=O)C(F)(F)F)CC1 ZINC000040913366 205075804 /nfs/dbraw/zinc/07/58/04/205075804.db2.gz WRPDQAJCAFNLEZ-RYUDHWBXSA-N 0 0 389.378 -0.158 1 30 GBEFRN O=C(NO)[C@H](CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000040976432 205076270 /nfs/dbraw/zinc/07/62/70/205076270.db2.gz WBWFDDZAXKMHEG-AWEZNQCLSA-N 0 0 399.450 -0.183 1 30 in-vivo GBEFRN CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000043510600 291094565 /nfs/dbraw/zinc/09/45/65/291094565.db2.gz CZYPGTRKJFYXLT-ZCKLOADGSA-N 0 0 388.457 -0.352 1 30 biogenic,in-vitro GBEFRN CON=c1nc(C#Cc2ccccc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000045283757 206195598 /nfs/dbraw/zinc/19/55/98/206195598.db2.gz GWYJBOYUQUUQGN-BGIGGGFGSA-N 0 0 397.391 -0.189 1 30 GBEFRN CCCc1ccc(C#Cc2nc(C(N)=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 ZINC000045318661 209096055 /nfs/dbraw/zinc/09/60/55/209096055.db2.gz CPBDNJMZJSGPMZ-NVQRDWNXSA-N 0 0 386.408 -0.659 1 30 GBEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CO)CC(=C)[C@@H]1C[C@H](O)[C@]3(CO3)[C@@H]12 ZINC000045495307 206264015 /nfs/dbraw/zinc/26/40/15/206264015.db2.gz KAFUTOLVDAYQDU-ONCJGSTBSA-N 0 0 380.393 -0.535 1 30 GBEFRN C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000048998856 207702656 /nfs/dbraw/zinc/70/26/56/207702656.db2.gz PCUOKSDESXQUNX-DVJZZOLTSA-N 0 0 378.454 -0.524 1 30 GBEFRN Nc1nc(N=NCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049015951 581095926 /nfs/dbraw/zinc/09/59/26/581095926.db2.gz XJFMHMFFBSOEPR-CENKDJNBSA-N 0 0 391.432 -0.002 1 30 GBEFRN CCCCC[C@H](O)C#Cc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000049019196 209109162 /nfs/dbraw/zinc/10/91/62/209109162.db2.gz LEGBYFGNEIANHI-ZJEJEWRYSA-N 0 0 391.428 -0.687 1 30 GBEFRN CCCCC[C@@H](O)C#Cc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000049019201 206208785 /nfs/dbraw/zinc/20/87/85/206208785.db2.gz LEGBYFGNEIANHI-PGDSQXASSA-N 0 0 391.428 -0.687 1 30 GBEFRN CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS)C(N)=O ZINC000049019789 205125649 /nfs/dbraw/zinc/12/56/49/205125649.db2.gz WXPFEUZSXYUAAH-KBPBESRZSA-N 0 0 381.454 -0.311 1 30 GBEFRN Nc1ncnc2c1ncn2[C@H]1O[C@H](C#CI)[C@@H](O)[C@H]1O ZINC000049020239 212057287 /nfs/dbraw/zinc/05/72/87/212057287.db2.gz SLDOTDVQNFUCHQ-FCKMSMMTSA-N 0 0 387.137 -0.576 1 30 GBEFRN CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CNC(C)=O)[C@@H](O)[C@H]2O)c(N)n1 ZINC000049020345 209109371 /nfs/dbraw/zinc/10/93/71/209109371.db2.gz SUWNGWJYONLIJJ-FSUOKIBISA-N 0 0 388.428 -0.295 1 30 GBEFRN CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@@]3(O)[C@@H](C)[C@H](O)[C@H](O)[C@H]2[C@@]13C ZINC000049021111 207705046 /nfs/dbraw/zinc/70/50/46/207705046.db2.gz QQHDMRQEBBKJIQ-LYLQSLJVSA-N 0 0 380.437 -0.057 1 30 GBEFRN Nc1nc(N=NC[C@H]2CC=CCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049021198 581095937 /nfs/dbraw/zinc/09/59/37/581095937.db2.gz XWNBDTFQJKIERB-MDDDDXJWSA-N 0 0 389.416 -0.226 1 30 GBEFRN Nc1nc(N=NC[C@@H]2CC=CCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049021201 581095884 /nfs/dbraw/zinc/09/58/84/581095884.db2.gz XWNBDTFQJKIERB-RYCMULKESA-N 0 0 389.416 -0.226 1 30 GBEFRN O=c1ccn([C@H]2O[C@H](/C=C/C#CI)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000049031618 212056522 /nfs/dbraw/zinc/05/65/22/212056522.db2.gz PJXDKZWFOGYJNF-DJIDOQGKSA-N 0 0 390.133 -0.892 1 30 GBEFRN C=C1[C@@H](O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12C(=O)O[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O ZINC000049032865 212056833 /nfs/dbraw/zinc/05/68/33/212056833.db2.gz WTTXOCIXCSNVQR-QLNTUUFASA-N 0 0 394.420 -0.515 1 30 GBEFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#Cc2ccco2)nc3N)[C@H](O)[C@@H]1O ZINC000049124889 209108172 /nfs/dbraw/zinc/10/81/72/209108172.db2.gz YGJTXZLLALEEMC-AHXJXLJNSA-N 0 0 398.379 -0.843 1 30 GBEFRN C=CCSc1ncnc2c1c1c(ncnc1N)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049125959 206209037 /nfs/dbraw/zinc/20/90/37/206209037.db2.gz LANPVQQSSISUGN-HBJGGKPHSA-N 0 0 390.425 -0.154 1 30 GBEFRN C=CCSc1ncnc2c1c1c(ncnc1N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049125963 206209327 /nfs/dbraw/zinc/20/93/27/206209327.db2.gz LANPVQQSSISUGN-SUGPNEFASA-N 0 0 390.425 -0.154 1 30 GBEFRN C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12[C@H](O[C@H](O)[C@@H]1[C@@](C)(CO)CC[C@@H]2O)OC3=O ZINC000049785220 212057081 /nfs/dbraw/zinc/05/70/81/212057081.db2.gz BEIZFHXFUBNIFJ-DFDSUNETSA-N 0 0 396.436 -0.722 1 30 GBEFRN C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]12[C@H]([C@@H](O)O[C@H]1OC3=O)[C@@](C)(CO)CC[C@@H]2O ZINC000049785221 206208458 /nfs/dbraw/zinc/20/84/58/206208458.db2.gz BEIZFHXFUBNIFJ-MJPCRRKQSA-N 0 0 396.436 -0.722 1 30 GBEFRN Nc1nc(N=NC=C2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049792379 581095887 /nfs/dbraw/zinc/09/58/87/581095887.db2.gz OQTDDJWLOUEHCM-CENKDJNBSA-N 0 0 389.416 -0.082 1 30 GBEFRN CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C ZINC000049792516 205130794 /nfs/dbraw/zinc/13/07/94/205130794.db2.gz QQHDMRQEBBKJIQ-FYMUVSDDSA-N 0 0 380.437 -0.057 1 30 GBEFRN CCC(CC)CN=Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000049793186 222002724 /nfs/dbraw/zinc/00/27/24/222002724.db2.gz UFHNFJAZSMXCLU-JRHQBKMXSA-N 0 0 379.421 -0.146 1 30 GBEFRN CC(=O)N[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000058562727 222054050 /nfs/dbraw/zinc/05/40/50/222054050.db2.gz GZZBJWHDLIXNQW-QPPDSGJXSA-N 0 0 381.477 -0.252 1 30 GBEFRN C#C[C@H](Cn1ncnn1)n1nnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O ZINC000059185768 206210728 /nfs/dbraw/zinc/21/07/28/206210728.db2.gz CIZRQJONMMGVPD-SECBINFHSA-N 0 0 376.340 -0.908 1 30 GBEFRN CC#CCn1nnc2cc3c(cc2c1=O)nnn([C@H](C)Cn1ncnn1)c3=O ZINC000059186008 212063112 /nfs/dbraw/zinc/06/31/12/212063112.db2.gz UJMGDDJHMQPKBT-SNVBAGLBSA-N 0 0 378.356 -0.833 1 30 GBEFRN C=C[C@@H]1[C@@H]2C[C@H](C)OC(=O)C2=CO[C@H]1O[C@@H]1O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000059586052 291093638 /nfs/dbraw/zinc/09/36/38/291093638.db2.gz HQHAUQRVWKIINB-WTZPVYJTSA-N 0 0 386.397 -0.813 1 30 biogenic,in-vitro GBEFRN CC(=O)CC[C@H]1C(C)=CC(=O)C[C@@]1(C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059588060 291093670 /nfs/dbraw/zinc/09/36/70/291093670.db2.gz YABXQXHLRUGMIN-LUMNHQOCSA-N 0 0 386.441 -0.286 1 30 biogenic,in-vitro GBEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000059589292 291094537 /nfs/dbraw/zinc/09/45/37/291094537.db2.gz SWYRVCGNMNAFEK-RDWRNIPTSA-N 0 0 386.441 -0.576 1 30 biogenic,in-vitro GBEFRN CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064447308 222070784 /nfs/dbraw/zinc/07/07/84/222070784.db2.gz WFOHBTLRGCCQRY-MFTMTNFDSA-N 0 0 384.414 -0.390 1 30 GBEFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000064447817 222070923 /nfs/dbraw/zinc/07/09/23/222070923.db2.gz QOCBWLXZAWZBSS-QCUYGVNKSA-N 0 0 394.391 -0.827 1 30 GBEFRN CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070455043 291094559 /nfs/dbraw/zinc/09/45/59/291094559.db2.gz LLMTZZBBPMYWOL-PUQYTDRFSA-N 0 0 388.457 -0.495 1 30 biogenic,in-vitro GBEFRN C[C@H](/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070455067 291096573 /nfs/dbraw/zinc/09/65/73/291096573.db2.gz RIUMIKAUMHZQMP-WWSSQHHXSA-N 0 0 388.457 -0.544 1 30 biogenic,in-vitro GBEFRN C[C@@H](O)/C=C/[C@H]1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)CC1(C)C ZINC000070455512 291095749 /nfs/dbraw/zinc/09/57/49/291095749.db2.gz CIEXYBWLSDBXKL-YIOPDIOLSA-N 0 0 386.441 -0.719 1 30 biogenic,in-vitro GBEFRN C[C@H](Cn1ncc(C#N)n1)n1nnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O ZINC000073196551 211125429 /nfs/dbraw/zinc/12/54/29/211125429.db2.gz YMAZYEPJRHWIEH-SECBINFHSA-N 0 0 390.367 -0.044 1 30 GBEFRN CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000084154479 574416639 /nfs/dbraw/zinc/41/66/39/574416639.db2.gz SWYRVCGNMNAFEK-TYBWYIBOSA-N 0 0 386.441 -0.576 1 30 endogenous,in-man GBEFRN CCNN(CC(=O)N1CSC[C@H]1C#N)C1CCN(S(C)(=O)=O)CC1 ZINC000084589085 211170847 /nfs/dbraw/zinc/17/08/47/211170847.db2.gz SPDONMDYRHJHNE-CYBMUJFWSA-N 0 0 375.520 -0.338 1 30 GBEFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CC#Cc1ccc([N+](=O)[O-])cc1 ZINC000084712572 212149327 /nfs/dbraw/zinc/14/93/27/212149327.db2.gz WLOUVANCUFJMSL-GVDBMIGSSA-N 0 0 397.343 -0.511 1 30 GBEFRN C[C@H](O)/C=C/[C@@H]1C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)CC1(C)C ZINC000095909585 291096786 /nfs/dbraw/zinc/09/67/86/291096786.db2.gz CIEXYBWLSDBXKL-DJUJMUHLSA-N 0 0 386.441 -0.719 1 30 biogenic,in-vitro GBEFRN C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/CO)C[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21 ZINC000095911434 291093673 /nfs/dbraw/zinc/09/36/73/291093673.db2.gz FGUYAMCTGOJAHQ-GQEGKNDZSA-N 0 0 392.404 -0.128 1 30 biogenic,in-vitro GBEFRN C[C@H](O)CC[C@H]1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)CC1(C)C ZINC000095911672 291097415 /nfs/dbraw/zinc/09/74/15/291097415.db2.gz UYNYLGFPCBCXQG-YSJZTRIVSA-N 0 0 388.457 -0.495 1 30 biogenic,in-vitro GBEFRN C[C@H](O)/C=C/[C@H]1C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(=O)CC1(C)C ZINC000095911673 291097191 /nfs/dbraw/zinc/09/71/91/291097191.db2.gz CIEXYBWLSDBXKL-DSFNCLLUSA-N 0 0 386.441 -0.719 1 30 biogenic,in-vitro GBEFRN CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](C)[C@@H]4[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@]34C ZINC000095912104 291094541 /nfs/dbraw/zinc/09/45/41/291094541.db2.gz KPBPYAXWPVFXQB-YREBFMARSA-N 0 0 380.437 -0.201 1 30 biogenic,in-vitro GBEFRN C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095912167 291093382 /nfs/dbraw/zinc/09/33/82/291093382.db2.gz CEMMFWBLFIAHDO-XMFPSASZSA-N 0 0 396.392 -0.944 1 30 biogenic,in-vitro GBEFRN CC1=CC(=O)C[C@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1/C=C/[C@H](C)O ZINC000095912555 291094563 /nfs/dbraw/zinc/09/45/63/291094563.db2.gz YWZWGUSLEFAOTA-YDWUGFAKSA-N 0 0 386.441 -0.719 1 30 biogenic,in-vitro GBEFRN CC(=O)/C=C/[C@H]1[C@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C ZINC000095912739 291093643 /nfs/dbraw/zinc/09/36/43/291093643.db2.gz PSQJFNDYEZJVCU-AYKTVINDSA-N 0 0 388.457 -0.640 1 30 biogenic,in-vitro GBEFRN CC(=O)/C=C/[C@H]1[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)CC1(C)C ZINC000095912740 291093691 /nfs/dbraw/zinc/09/36/91/291093691.db2.gz VJHCLQUCAIYCLJ-PNBFGZQTSA-N 0 0 388.457 -0.640 1 30 biogenic,in-vitro GBEFRN CC1=C(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H](O)CC1=O ZINC000095914453 291094283 /nfs/dbraw/zinc/09/42/83/291094283.db2.gz YLXYCNRLESPKRM-ODHOYBDJSA-N 0 0 388.457 -0.352 1 30 biogenic,in-vitro GBEFRN COC(=O)[C@@]1(O)C=C(C)C2=CC(=O)[C@@]34CO[C@@]5(C)[C@@H]3C(=O)O[C@H]5[C@H](O)[C@@H]4[C@]21C ZINC000095915008 291095170 /nfs/dbraw/zinc/09/51/70/291095170.db2.gz LHUSSIYFBNCANU-HSVUOORVSA-N 0 0 390.388 -0.327 1 30 biogenic,in-vitro GBEFRN C[C@H](/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095915011 291096566 /nfs/dbraw/zinc/09/65/66/291096566.db2.gz RIUMIKAUMHZQMP-CKVGSDHQSA-N 0 0 388.457 -0.544 1 30 biogenic,in-vitro GBEFRN C[C@@H](CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095915012 291095752 /nfs/dbraw/zinc/09/57/52/291095752.db2.gz HIPZPDCUYJVSFO-CRILMGLFSA-N 0 0 390.473 -0.320 1 30 biogenic,in-vitro GBEFRN C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12[C@H](O[C@@H](O)[C@@H]1[C@@](C)(CO)CC[C@@H]2O)OC3=O ZINC000095915123 291093633 /nfs/dbraw/zinc/09/36/33/291093633.db2.gz BEIZFHXFUBNIFJ-XCMQOSQASA-N 0 0 396.436 -0.722 1 30 biogenic,in-vitro GBEFRN CC1=C(CC[C@@H](C)O)C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1=O ZINC000095919278 291094286 /nfs/dbraw/zinc/09/42/86/291094286.db2.gz RXBSYUKQOWNLAQ-LWVCDDNYSA-N 0 0 388.457 -0.352 1 30 biogenic,in-vitro GBEFRN C=C(CO)[C@H](O)O[C@H]1C[C@]23O[C@@]2(O)CCC(=C[C@H]2OC(=O)C(=C)[C@H]21)CO[C@H]3O ZINC000100003172 291093389 /nfs/dbraw/zinc/09/33/89/291093389.db2.gz WJDSJWRYKZWBFS-SOPIUHDGSA-N 0 0 396.392 -0.747 1 30 biogenic,in-vitro GBEFRN CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)(C)O ZINC000100257189 291094543 /nfs/dbraw/zinc/09/45/43/291094543.db2.gz FVUXHXRZJMFQJL-MXTSCKSSSA-N 0 0 398.452 -0.334 1 30 endogenous,in-man GBEFRN CC1=C[C@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)(C)O ZINC000100257193 291094557 /nfs/dbraw/zinc/09/45/57/291094557.db2.gz FVUXHXRZJMFQJL-NGESVSLXSA-N 0 0 398.452 -0.334 1 30 endogenous,in-man GBEFRN CCCCCCCCn1c(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O ZINC000101997773 211406345 /nfs/dbraw/zinc/40/63/45/211406345.db2.gz RYGUJDHZRCGGQS-LSCFUAHRSA-N 0 0 395.460 -0.022 1 30 GBEFRN CC(=O)N[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000169368430 208732527 /nfs/dbraw/zinc/73/25/27/208732527.db2.gz GZZBJWHDLIXNQW-FWIBHREDSA-N 0 0 381.477 -0.252 1 30 GBEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12[C@H]([C@H](O)[C@@]3(O)O[C@@H]1O)C(C)(C)CC[C@@H]2O ZINC000238775831 518658805 /nfs/dbraw/zinc/65/88/05/518658805.db2.gz BTWFVPFIPDEZTE-LOBSRDPBSA-N 0 0 380.437 -0.306 1 30 GBEFRN C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@]1(CO1)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@H]21 ZINC000255224518 291093659 /nfs/dbraw/zinc/09/36/59/291093659.db2.gz KWYVXONPRBRJGO-SSERIOOESA-N 0 0 392.404 -0.130 1 30 biogenic GBEFRN CN1C(=O)C[C@@H](N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)C1=O ZINC000100890114 523702190 /nfs/dbraw/zinc/70/21/90/523702190.db2.gz NSBYDGDHTSNMJW-OAHLLOKOSA-N 0 0 390.484 -0.207 3 30 GBEFRN CN1C(=O)C[C@H](N2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)C1=O ZINC000100890115 523709665 /nfs/dbraw/zinc/70/96/65/523709665.db2.gz NSBYDGDHTSNMJW-HNNXBMFYSA-N 0 0 390.484 -0.207 3 30 GBEFRN