smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CCOCC3)n(CCC[NH2+]C[C@@H](O)c3ccc(O)cc3)c2c(=O)n(C)c1=O ZINC000001566358 194128023 /nfs/dbraw/zinc/12/80/23/194128023.db2.gz RSMFNQNWJKALBL-QGZVFWFLSA-N 1 0 458.519 -0.311 40 0 JBABRO Cn1c2nc(N3CCOCC3)n(CCC[NH2+]C[C@@H](O)c3cc(O)cc(O)c3)c2c(=O)n(C)c1=O ZINC000001566361 194128085 /nfs/dbraw/zinc/12/80/85/194128085.db2.gz ODFAFAZHRQPLJP-QGZVFWFLSA-N 1 0 474.518 -0.605 40 0 JBABRO Cc1cc([C@H](O)C[NH2+]CCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O ZINC000001566362 194128106 /nfs/dbraw/zinc/12/81/06/194128106.db2.gz AVIBGFPSKDFDGM-GOSISDBHSA-N 1 0 472.546 -0.002 40 0 JBABRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003840114 194362763 /nfs/dbraw/zinc/36/27/63/194362763.db2.gz JDKRHDMNHCPFPG-QMCAAQAGSA-N 1 0 485.585 -0.149 40 0 biogenic,in-vitro JBABRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003840130 194362974 /nfs/dbraw/zinc/36/29/74/194362974.db2.gz LHTGGNWRUACALY-LCWAXJCOSA-N 1 0 462.547 -0.924 40 0 biogenic,in-vitro JBABRO CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004804400 519756839 /nfs/dbraw/zinc/75/68/39/519756839.db2.gz YQVLESZIKPHMNV-AISVETHESA-O 1 0 453.424 -0.671 40 0 JBABRO CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004804401 519756166 /nfs/dbraw/zinc/75/61/66/519756166.db2.gz YQVLESZIKPHMNV-ZYNAIFEFSA-O 1 0 453.424 -0.671 40 0 JBABRO CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004804402 519756751 /nfs/dbraw/zinc/75/67/51/519756751.db2.gz YQVLESZIKPHMNV-PKRADWSKSA-O 1 0 453.424 -0.671 40 0 JBABRO CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004804403 519756205 /nfs/dbraw/zinc/75/62/05/519756205.db2.gz YQVLESZIKPHMNV-MUPNANLLSA-O 1 0 453.424 -0.671 40 0 JBABRO CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004805201 519756716 /nfs/dbraw/zinc/75/67/16/519756716.db2.gz CZXABGGUEFLEAG-AISVETHESA-O 1 0 469.492 -0.136 40 0 JBABRO CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004805202 519755981 /nfs/dbraw/zinc/75/59/81/519755981.db2.gz CZXABGGUEFLEAG-ZYNAIFEFSA-O 1 0 469.492 -0.136 40 0 JBABRO CC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004805204 519756633 /nfs/dbraw/zinc/75/66/33/519756633.db2.gz CZXABGGUEFLEAG-PKRADWSKSA-O 1 0 469.492 -0.136 40 0 JBABRO CC(=O)OC[C@@H]1O[C@@H]([n+]2cccc(C(N)=S)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004805205 519755957 /nfs/dbraw/zinc/75/59/57/519755957.db2.gz CZXABGGUEFLEAG-MUPNANLLSA-O 1 0 469.492 -0.136 40 0 JBABRO COC(=O)[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)C1CC[NH2+]CC1 ZINC000005398723 523540472 /nfs/dbraw/zinc/54/04/72/523540472.db2.gz OIGFRKSBAIDFOK-CRAIPNDOSA-N 1 0 466.560 -0.435 40 0 biogenic,in-vitro JBABRO CS(=O)(=O)N1CCN(C(=O)C2CC[NH2+]CC2)[C@@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 ZINC000005413428 525172618 /nfs/dbraw/zinc/17/26/18/525172618.db2.gz MBIYKVDQCWBOEK-ZWKOTPCHSA-N 1 0 471.624 -0.601 40 0 biogenic,in-vitro JBABRO CS(=O)(=O)N1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O ZINC000005413447 525173442 /nfs/dbraw/zinc/17/34/42/525173442.db2.gz NOQJSLPFVCQSPL-ZWKOTPCHSA-N 1 0 471.624 -0.601 40 0 biogenic,in-vitro JBABRO CC(=O)N1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000012605015 195050272 /nfs/dbraw/zinc/05/02/72/195050272.db2.gz HBSKPUGMSKMIPP-NHCUHLMSSA-N 1 0 468.558 -0.261 40 0 biogenic,in-vitro JBABRO COCC(=O)N1CCN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000012605021 195050268 /nfs/dbraw/zinc/05/02/68/195050268.db2.gz NPIKUUZZICDIIY-NHCUHLMSSA-N 1 0 498.584 -0.634 40 0 biogenic,in-vitro JBABRO Cn1c2nc(N3CCOCC3)n(CCC[NH2+]C[C@H](O)c3ccc(O)cc3)c2c(=O)n(C)c1=O ZINC000017107035 556217311 /nfs/dbraw/zinc/21/73/11/556217311.db2.gz RSMFNQNWJKALBL-KRWDZBQOSA-N 1 0 458.519 -0.311 40 0 JBABRO Cn1c2nc(N3CCOCC3)n(CCC[NH2+]C[C@H](O)c3cc(O)cc(O)c3)c2c(=O)n(C)c1=O ZINC000017107040 556217230 /nfs/dbraw/zinc/21/72/30/556217230.db2.gz ODFAFAZHRQPLJP-KRWDZBQOSA-N 1 0 474.518 -0.605 40 0 JBABRO Cc1cc([C@@H](O)C[NH2+]CCCn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O ZINC000017107042 525483345 /nfs/dbraw/zinc/48/33/45/525483345.db2.gz AVIBGFPSKDFDGM-SFHVURJKSA-N 1 0 472.546 -0.002 40 0 JBABRO COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccn3)CC2)cc1 ZINC000020465625 525064752 /nfs/dbraw/zinc/06/47/52/525064752.db2.gz KZIYWOOHZNKWKS-XMGTWHOFSA-N 1 0 478.571 -0.320 40 0 biogenic,in-vitro JBABRO CCOC(=O)CNC(=O)NCCCN1CC[NH+](CCCNC(=O)NCC(=O)OCC)CC1 ZINC000022584796 520785736 /nfs/dbraw/zinc/78/57/36/520785736.db2.gz FLQPBFRWOHAVPC-UHFFFAOYSA-N 1 0 458.560 -0.891 40 0 JBABRO OCCN(CCO)[C@@H]([C@H](N(CCO)CCO)n1nnc2ccccc21)n1nnc2ccccc21 ZINC000023469489 556073556 /nfs/dbraw/zinc/07/35/56/556073556.db2.gz TXVIJCVHQLERFX-FGZHOGPDSA-N 1 0 470.534 -0.553 40 0 JBABRO OCCN(CCO)[C@@H]([C@@H](N(CCO)CCO)n1nnc2ccccc21)n1nnc2ccccc21 ZINC000023469491 556073528 /nfs/dbraw/zinc/07/35/28/556073528.db2.gz TXVIJCVHQLERFX-SZPZYZBQSA-N 1 0 470.534 -0.553 40 0 JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000053147178 569852464 /nfs/dbraw/zinc/85/24/64/569852464.db2.gz RXWNCPJZOCPEPQ-FNQTVZJVSA-N 1 0 471.518 -0.794 40 0 in-vitro JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N(C)[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000053188912 569852423 /nfs/dbraw/zinc/85/24/23/569852423.db2.gz VZPOYHASKSFENZ-BPUAZMIESA-N 1 0 485.545 -0.452 40 0 JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N(C)[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000053188914 569852398 /nfs/dbraw/zinc/85/23/98/569852398.db2.gz VZPOYHASKSFENZ-CGTNEQSUSA-N 1 0 485.545 -0.452 40 0 JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N(C)[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000053188917 569852440 /nfs/dbraw/zinc/85/24/40/569852440.db2.gz VZPOYHASKSFENZ-YWXANTLCSA-N 1 0 485.545 -0.452 40 0 JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N(C)[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000053188920 569852425 /nfs/dbraw/zinc/85/24/25/569852425.db2.gz VZPOYHASKSFENZ-FWSLATNXSA-N 1 0 485.545 -0.452 40 0 JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000058994963 195386753 /nfs/dbraw/zinc/38/67/53/195386753.db2.gz RXWNCPJZOCPEPQ-PZPPHJHLSA-N 1 0 471.518 -0.794 40 0 in-vitro JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO)cc1 ZINC000059817042 569607858 /nfs/dbraw/zinc/60/78/58/569607858.db2.gz RXWNCPJZOCPEPQ-VRJGGCKTSA-N 1 0 471.518 -0.794 40 0 in-vitro JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000059817043 569607862 /nfs/dbraw/zinc/60/78/62/569607862.db2.gz RXWNCPJZOCPEPQ-CIYCUSFMSA-N 1 0 471.518 -0.794 40 0 in-vitro JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@@H]2[C@H](CO)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1 ZINC000059817045 569607793 /nfs/dbraw/zinc/60/77/93/569607793.db2.gz RXWNCPJZOCPEPQ-JYBRYBCISA-N 1 0 471.518 -0.794 40 0 in-vitro JBABRO COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000061389312 569608968 /nfs/dbraw/zinc/60/89/68/569608968.db2.gz RXWNCPJZOCPEPQ-SKPTUPRPSA-N 1 0 471.518 -0.794 40 0 in-man JBABRO CCCCCC[NH2+]CCN(CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000064549626 569618256 /nfs/dbraw/zinc/61/82/56/569618256.db2.gz XWQXPIOHEBRBJA-UQEZQTQMSA-N 1 0 494.597 -0.698 40 0 in-vitro JBABRO COc1ccc(C[C@@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1 ZINC000071789712 569698535 /nfs/dbraw/zinc/69/85/35/569698535.db2.gz RXWNCPJZOCPEPQ-QDMRSNDPSA-N 1 0 471.518 -0.794 40 0 in-vitro JBABRO CC[N@@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@](O)([C@@H]([C@H](OC)[C@@H]32)[C@@H]14)[C@@H](O)[C@@H]6OC ZINC000085489104 560075679 /nfs/dbraw/zinc/07/56/79/560075679.db2.gz FPECZWKKKKZPPP-LNNHRGTRSA-N 1 0 453.576 -0.527 40 0 biogenic,in-vitro JBABRO CS(=O)(=O)NCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000095951539 569731481 /nfs/dbraw/zinc/73/14/81/569731481.db2.gz DMPYAWXPLVBNGA-MRXNPFEDSA-N 1 0 463.564 -0.291 40 0 JBABRO CS(=O)(=O)NCCNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000095951540 569731462 /nfs/dbraw/zinc/73/14/62/569731462.db2.gz DMPYAWXPLVBNGA-INIZCTEOSA-N 1 0 463.564 -0.291 40 0 JBABRO [NH3+]CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000096034855 569732147 /nfs/dbraw/zinc/73/21/47/569732147.db2.gz GVGZXRGPGZMYTB-LNLFQRSKSA-N 1 0 462.613 -0.147 40 0 in-vitro JBABRO COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCC[NH3+] ZINC000104530301 569845901 /nfs/dbraw/zinc/84/59/01/569845901.db2.gz UDWPSSHTWDKAFX-UHFFFAOYSA-N 1 0 455.545 -0.359 40 0 JBABRO [NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO ZINC000137432264 569864931 /nfs/dbraw/zinc/86/49/31/569864931.db2.gz OXOVKDXWDUGJLC-UHFFFAOYSA-N 1 0 457.561 -0.913 40 0 JBABRO COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(C4CC[NH+](C)CC4)C3)C2=O)cc1 ZINC000225396240 560043812 /nfs/dbraw/zinc/04/38/12/560043812.db2.gz MEMXLLLXSMQOID-UXHICEINSA-N 1 0 456.543 -0.074 40 0 biogenic,in-vitro JBABRO O=S1(=O)CCN(Cc2cn(C[C@H]3C[C@@H]([NH2+]Cc4ccc(F)cc4)[C@H](O)[C@@H]3O)nn2)CC1 ZINC000225501210 291430900 /nfs/dbraw/zinc/43/09/00/291430900.db2.gz TZEQKMGOMSLKKZ-XLNTUCKNSA-N 1 0 453.540 -0.452 40 0 biogenic,in-vitro JBABRO Cc1noc(C)c1C[NH2+][C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O ZINC000225501303 560042460 /nfs/dbraw/zinc/04/24/60/560042460.db2.gz YAHNRBFJLILEHA-AXUOBQJMSA-N 1 0 454.553 -0.987 40 0 biogenic,in-vitro JBABRO CC(C)C[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-] ZINC000255982796 570106524 /nfs/dbraw/zinc/10/65/24/570106524.db2.gz KEJKLBKXNJSXOW-MWDXBVQZSA-N 1 0 459.588 -0.934 40 0 JBABRO CC(C)C[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000255982797 570106533 /nfs/dbraw/zinc/10/65/33/570106533.db2.gz KEJKLBKXNJSXOW-VVLHAWIVSA-N 1 0 459.588 -0.934 40 0 JBABRO CC(C)C[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)[O-] ZINC000255982798 570106477 /nfs/dbraw/zinc/10/64/77/570106477.db2.gz KEJKLBKXNJSXOW-YLFCFFPRSA-N 1 0 459.588 -0.934 40 0 JBABRO Cn1c2c(ncn2[C@@H]2CN(C(=O)c3ccc(N4CC[NH+](C)CC4)cc3)C[C@H]2O)c(=O)n(C)c1=O ZINC000257219101 570113918 /nfs/dbraw/zinc/11/39/18/570113918.db2.gz DFPAFRJJURLYTB-QZTJIDSGSA-N 1 0 467.530 -0.757 40 0 JBABRO CN(C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@H]1CC[C@@](O)(Cn2cnc3c2ncnc3N)[C@H](O)C1 ZINC000257221390 570114493 /nfs/dbraw/zinc/11/44/93/570114493.db2.gz DOVWFRHBHSFTRG-MSLCTRMTSA-N 1 0 455.519 -0.213 40 0 JBABRO C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCCC[NH3+])c2)C[C@H]1n1cnc2c1nc(N)nc2N ZINC000257230483 570117113 /nfs/dbraw/zinc/11/71/13/570117113.db2.gz GCNMLUXXZHMGOP-GZWGPKMKSA-N 1 0 470.534 -0.083 40 0 JBABRO C[C@]1(O)C[C@@H](O)CN(C(=O)c2cccc(OCCC[NH3+])c2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257230484 570117075 /nfs/dbraw/zinc/11/70/75/570117075.db2.gz GCNMLUXXZHMGOP-RQVMVGKASA-N 1 0 470.534 -0.083 40 0 JBABRO COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCN3CCOCC3)c(OC)c2)C[C@H]1O ZINC000257232439 570117792 /nfs/dbraw/zinc/11/77/92/570117792.db2.gz GKVBASRNWMQCCP-IRLDBZIGSA-N 1 0 453.536 -0.924 40 0 JBABRO CC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(C)c(=O)[nH]c1=O)CO2 ZINC000257249310 570123117 /nfs/dbraw/zinc/12/31/17/570123117.db2.gz JHQFNBBPCPNMAZ-SPEDKVCISA-N 1 0 479.578 -0.035 40 0 JBABRO CC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1ccc(N)nc1=O)CO2 ZINC000257264980 570127900 /nfs/dbraw/zinc/12/79/00/570127900.db2.gz LWUNUDYNFJPYPD-FIKGOQFSSA-N 1 0 464.567 -0.467 40 0 JBABRO C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(OCCC[NH3+])cc2)C[C@H]1n1cnc2c1nc(N)nc2N ZINC000257269875 570129543 /nfs/dbraw/zinc/12/95/43/570129543.db2.gz MRTOQLSXGYRIRQ-GZWGPKMKSA-N 1 0 470.534 -0.083 40 0 JBABRO C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCCC[NH3+])cc2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257269876 570129565 /nfs/dbraw/zinc/12/95/65/570129565.db2.gz MRTOQLSXGYRIRQ-RQVMVGKASA-N 1 0 470.534 -0.083 40 0 JBABRO CN1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@@]3(O)CCN(c4cnccn4)C3)cc2)CC1 ZINC000257271963 570130227 /nfs/dbraw/zinc/13/02/27/570130227.db2.gz NAMWFUWWGVSMOO-NRFANRHFSA-N 1 0 460.560 -0.216 40 0 JBABRO CN1CCN(S(=O)(=O)c2ccc(C(=O)NC[C@]3(O)CCN(c4cnccn4)C3)cc2)CC1 ZINC000257271964 570130217 /nfs/dbraw/zinc/13/02/17/570130217.db2.gz NAMWFUWWGVSMOO-OAQYLSRUSA-N 1 0 460.560 -0.216 40 0 JBABRO 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