smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2[C@@H](O)CCC[N@@H+]21 ZINC000026569457 202145522 /nfs/dbraw/zinc/14/55/22/202145522.db2.gz BGGMJBAZWROVFT-VYDXJSESSA-N 1 2 341.411 1.514 1 0 EDAFLO CC1(C)[C@@H](n2cnc3ccccc3c2=O)C(=O)C[C@@H]2[C@@H](O)CCC[N@H+]21 ZINC000026569457 202145524 /nfs/dbraw/zinc/14/55/24/202145524.db2.gz BGGMJBAZWROVFT-VYDXJSESSA-N 1 2 341.411 1.514 1 0 EDAFLO Cc1nnc([C@@H](C)[N@@H+]2CCCN(Cc3noc(C4CC4)n3)CC2)o1 ZINC000071871657 202351088 /nfs/dbraw/zinc/35/10/88/202351088.db2.gz LTKZVHXXKXKDMI-LLVKDONJSA-N 1 2 332.408 1.907 1 0 EDAFLO Cc1nnc([C@@H](C)[N@H+]2CCCN(Cc3noc(C4CC4)n3)CC2)o1 ZINC000071871657 202351092 /nfs/dbraw/zinc/35/10/92/202351092.db2.gz LTKZVHXXKXKDMI-LLVKDONJSA-N 1 2 332.408 1.907 1 0 EDAFLO COc1cc2[nH]nnc2cc1C(=O)N[C@H]1CCCC[N@@H+](C(C)C)C1 ZINC000026157551 202140579 /nfs/dbraw/zinc/14/05/79/202140579.db2.gz ZGXKAMNNBAXARU-LBPRGKRZSA-N 1 2 331.420 1.959 1 0 EDAFLO COc1cc2[nH]nnc2cc1C(=O)N[C@H]1CCCC[N@H+](C(C)C)C1 ZINC000026157551 202140581 /nfs/dbraw/zinc/14/05/81/202140581.db2.gz ZGXKAMNNBAXARU-LBPRGKRZSA-N 1 2 331.420 1.959 1 0 EDAFLO Cc1cc(O)c(=O)c(O)c2c1C[C@@H]([C@@](C)(O)Cn1cc[nH+]c1)CC2 ZINC000072107166 203163011 /nfs/dbraw/zinc/16/30/11/203163011.db2.gz XPGWSOZHNBXSAS-SGTLLEGYSA-N 1 2 330.384 1.519 1 0 EDAFLO C[C@@H]1Nc2[nH+]cnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O ZINC000036382377 132391921 /nfs/dbraw/zinc/39/19/21/132391921.db2.gz PMJKHOMYUMSUOV-ZDUSSCGKSA-N 1 2 339.399 1.660 3 0 EDAFLO Cc1nc(C)n(C[C@@H]2Cn3cc[nH+]c3CN(c3ncc(C)cn3)C2)n1 ZINC000096067147 203821443 /nfs/dbraw/zinc/82/14/43/203821443.db2.gz NRBIXQKBCLNHBD-OAHLLOKOSA-N 1 2 338.419 1.526 1 0 EDAFLO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000069488198 574416277 /nfs/dbraw/zinc/41/62/77/574416277.db2.gz ABGMEWNLMQJICW-ZDUSSCGKSA-N 1 2 341.371 1.405 1 0 endogenous,in-vitro EDAFLO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000069488198 574416278 /nfs/dbraw/zinc/41/62/78/574416278.db2.gz ABGMEWNLMQJICW-ZDUSSCGKSA-N 1 2 341.371 1.405 1 0 endogenous,in-vitro EDAFLO Cn1c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103020153 204058510 /nfs/dbraw/zinc/05/85/10/204058510.db2.gz FOUOSAVQDWJOGI-CQSZACIVSA-N 1 2 326.356 1.021 1 0 EDAFLO O=C1C[C@@]2(CCCc3ccccc32)C(=O)N1CCC[NH+]1CCOCC1 ZINC000027563949 202157940 /nfs/dbraw/zinc/15/79/40/202157940.db2.gz XZEDAAVMIJLNJI-HXUWFJFHSA-N 1 2 342.439 1.742 1 0 EDAFLO CNc1nc(N(CO)CC(F)(F)F)nc(NCC(F)(F)F)[nH+]1 ZINC000027420038 202155194 /nfs/dbraw/zinc/15/51/94/202155194.db2.gz OWOIAWPLJHGHQJ-UHFFFAOYSA-N 1 2 334.224 1.206 1 0 EDAFLO CNc1nc(NCC(F)(F)F)nc(N(CO)CC(F)(F)F)[nH+]1 ZINC000027420038 202155197 /nfs/dbraw/zinc/15/51/97/202155197.db2.gz OWOIAWPLJHGHQJ-UHFFFAOYSA-N 1 2 334.224 1.206 1 0 EDAFLO CNc1nc(NCC(F)(F)F)[nH+]c(N(CO)CC(F)(F)F)n1 ZINC000027420038 202155199 /nfs/dbraw/zinc/15/51/99/202155199.db2.gz OWOIAWPLJHGHQJ-UHFFFAOYSA-N 1 2 334.224 1.206 1 0 EDAFLO C[C@@H]1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC[NH2+]1 ZINC000029412807 202186437 /nfs/dbraw/zinc/18/64/37/202186437.db2.gz KRNBQPLZRDWJOU-SNVBAGLBSA-N 1 2 342.399 1.415 1 0 EDAFLO Nc1cc2c(cc1N1CC[C@@H]([NH3+])C1)n(C1CC1)cc(C(=O)O)c2=O ZINC000029412121 202187150 /nfs/dbraw/zinc/18/71/50/202187150.db2.gz OTHUXBMCGDIVSL-SECBINFHSA-N 1 2 328.372 1.154 1 0 EDAFLO CCn1cc(C(=O)O)c(=O)c2c(C)c(F)c(N3CC[NH2+]CC3)cc21 ZINC000000010683 523347733 /nfs/dbraw/zinc/34/77/33/523347733.db2.gz PUYDDJZAKVGXFI-UHFFFAOYSA-N 1 2 333.363 1.577 1 0 EDAFLO CCC1=[NH+][C@H]2C[C@]3(c4ccccc4N(OC)C3=O)[C@@H]3OC[C@H]2[C@H]1[C@@H]3O ZINC000040917639 213398983 /nfs/dbraw/zinc/39/89/83/213398983.db2.gz FLDAHLDTMBMPJD-PPQQRTJISA-N 1 2 342.395 1.461 1 0 EDAFLO CCOC(=O)C[C@@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)n1cc[nH+]c1 ZINC000058599287 214598140 /nfs/dbraw/zinc/59/81/40/214598140.db2.gz DKXNRMMDZDISLG-YADOHIMWSA-N 1 2 340.376 1.269 1 0 EDAFLO Cc1[nH+]cnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000103250661 219275359 /nfs/dbraw/zinc/27/53/59/219275359.db2.gz JJZUAEUBVYIJOO-DSPGLSBSSA-N 1 2 347.396 1.080 1 0 EDAFLO CN1C2=[NH+]C3(CCCC3)CN2C2=C(N[C@H](CC3CCCC3)N2)C1=O ZINC000100795203 219107540 /nfs/dbraw/zinc/10/75/40/219107540.db2.gz PBUMHNKGQPUNMR-ZDUSSCGKSA-N 1 2 329.448 1.711 1 0 EDAFLO Cn1cc(N2CC3(CC[NH+](Cc4nccs4)CC3)OCC2=O)cn1 ZINC000096070220 279339118 /nfs/dbraw/zinc/33/91/18/279339118.db2.gz LYVWMBHQGJEVDC-UHFFFAOYSA-N 1 2 347.444 1.275 1 0 EDAFLO CCCS(=O)(=O)N1C[C@H]([N@H+](C)Cc2ccco2)[C@H]2OCCC[C@H]21 ZINC000299843325 257655304 /nfs/dbraw/zinc/65/53/04/257655304.db2.gz QTCCSLYFNLRKAP-PMPSAXMXSA-N 1 2 342.461 1.683 1 0 EDAFLO CCCS(=O)(=O)N1C[C@H]([N@@H+](C)Cc2ccco2)[C@H]2OCCC[C@H]21 ZINC000299843325 257655306 /nfs/dbraw/zinc/65/53/06/257655306.db2.gz QTCCSLYFNLRKAP-PMPSAXMXSA-N 1 2 342.461 1.683 1 0 EDAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1C ZINC000040413652 213299885 /nfs/dbraw/zinc/29/98/85/213299885.db2.gz UQEPZHPATDPKPO-UHFFFAOYSA-N 1 2 344.400 1.577 1 0 EDAFLO Cn1cc(C[N@@H+]2CCO[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cn1 ZINC000096226779 218703081 /nfs/dbraw/zinc/70/30/81/218703081.db2.gz ATDRHERDKZHAJX-SFHVURJKSA-N 1 2 344.415 1.520 1 0 EDAFLO Cn1cc(C[N@H+]2CCO[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cn1 ZINC000096226779 218703084 /nfs/dbraw/zinc/70/30/84/218703084.db2.gz ATDRHERDKZHAJX-SFHVURJKSA-N 1 2 344.415 1.520 1 0 EDAFLO CC(C)(C)n1cc(C(=O)NCC[NH+]2CCOCC2)c2cccnc21 ZINC000072323131 216150158 /nfs/dbraw/zinc/15/01/58/216150158.db2.gz URBBCXOQAOXXLQ-UHFFFAOYSA-N 1 2 330.432 1.853 2 0 EDAFLO [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386881 574417738 /nfs/dbraw/zinc/41/77/38/574417738.db2.gz SDCYPQLGJQGWEY-CYBMUJFWSA-N 1 2 341.371 1.405 1 0 endogenous,in-vitro EDAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(N)nc2N)cc1-c1nn[nH]n1 ZINC000040421419 213301227 /nfs/dbraw/zinc/30/12/27/213301227.db2.gz XRCWMLVPRKTAQG-UHFFFAOYSA-N 1 2 342.363 1.745 1 0 EDAFLO Cn1c(=O)cc(SCC(=O)N2CC[NH+](C)CC2)c2ccccc21 ZINC000020234185 212113337 /nfs/dbraw/zinc/11/33/37/212113337.db2.gz MHGGMUPXZHLTJF-UHFFFAOYSA-N 1 2 331.441 1.405 3 0 EDAFLO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCCCO2)cc1 ZINC000012459522 211388518 /nfs/dbraw/zinc/38/85/18/211388518.db2.gz BQWUWNNGMQSMLQ-MRXNPFEDSA-N 1 2 331.416 1.240 1 0 EDAFLO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCCCO2)cc1 ZINC000012459522 211388519 /nfs/dbraw/zinc/38/85/19/211388519.db2.gz BQWUWNNGMQSMLQ-MRXNPFEDSA-N 1 2 331.416 1.240 1 0 EDAFLO CNc1cccc(C[C@@H]2COCCN(C(=O)c3cncs3)C2)[nH+]1 ZINC000072388188 216188278 /nfs/dbraw/zinc/18/82/78/216188278.db2.gz FDLNFYCSRFUARW-LBPRGKRZSA-N 1 2 332.429 1.911 1 0 EDAFLO CC(=O)N[C@H]1c2cc(Cl)ccc2N(CC[NH+]2CCOCC2)C1=O ZINC000096129680 442041226 /nfs/dbraw/zinc/04/12/26/442041226.db2.gz YFSLAAWAJOSJRD-HNNXBMFYSA-N 1 2 337.807 1.196 3 0 EDAFLO C[C@@H]1C[C@@]2(CC[C@@H]3C[N@@H+]4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CC[C@@]42O3)OC1=O ZINC000095912492 560057120 /nfs/dbraw/zinc/05/71/20/560057120.db2.gz GRCVOPKGGZCLPF-VKVFFFDGSA-N 1 2 335.400 1.613 1 0 biogenic,in-vitro EDAFLO C[C@@H]1C[C@@]2(CC[C@@H]3C[N@H+]4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CC[C@@]42O3)OC1=O ZINC000095912492 560057122 /nfs/dbraw/zinc/05/71/22/560057122.db2.gz GRCVOPKGGZCLPF-VKVFFFDGSA-N 1 2 335.400 1.613 1 0 biogenic,in-vitro EDAFLO [NH3+][C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C1 ZINC000103282383 219282417 /nfs/dbraw/zinc/28/24/17/219282417.db2.gz OYWIWUJZRKTRLO-LLVKDONJSA-N 1 2 327.384 1.962 1 0 EDAFLO CNc1cccc(C[C@H]2COCCN(C(=O)c3cncs3)C2)[nH+]1 ZINC000072388187 216188054 /nfs/dbraw/zinc/18/80/54/216188054.db2.gz FDLNFYCSRFUARW-GFCCVEGCSA-N 1 2 332.429 1.911 1 0 EDAFLO Cc1cccc(C)c1NC(=O)[C@H](C[NH+]1CCOCC1)N1CCOCC1 ZINC000026007096 202137154 /nfs/dbraw/zinc/13/71/54/202137154.db2.gz XNPRRVJZCJKZIO-KRWDZBQOSA-N 1 2 347.459 1.275 1 0 EDAFLO CNP1(NC)=NP(N2CC2)(N2CC2)=NP(NC)(NC)=[NH+]1 ZINC000028764114 202176515 /nfs/dbraw/zinc/17/65/15/202176515.db2.gz VWUIOOVOZAXLCD-UHFFFAOYSA-N 1 2 339.265 1.347 1 0 EDAFLO CNP1(NC)=NP(NC)(NC)=[NH+]P(N2CC2)(N2CC2)=N1 ZINC000028764114 202176519 /nfs/dbraw/zinc/17/65/19/202176519.db2.gz VWUIOOVOZAXLCD-UHFFFAOYSA-N 1 2 339.265 1.347 1 0 EDAFLO COc1ccc(OC)c2c1c(C(=O)NCC[NH+]1CCOCC1)cn2C ZINC000026157297 202139166 /nfs/dbraw/zinc/13/91/66/202139166.db2.gz XQUNFLUPXBZFFZ-UHFFFAOYSA-N 1 2 347.415 1.258 1 0 EDAFLO O=C(NCc1ccc(F)cc1)C1N=C([C@@H]2CCCC[NH2+]2)NC(=O)C1=O ZINC000028643294 202174365 /nfs/dbraw/zinc/17/43/65/202174365.db2.gz LQEBEYDXCBIMKY-LBPRGKRZSA-N 1 2 346.362 1.359 1 0 EDAFLO C[N@@H+]1C=c2c3c(ccc2=C2C=C[C@H]4C=C5OCOC5=CC4=C21)OCO3 ZINC000073311384 203262948 /nfs/dbraw/zinc/26/29/48/203262948.db2.gz DAIPZLQESGBARW-NSHDSACASA-N 1 2 333.343 1.475 1 0 EDAFLO C[N@H+]1C=c2c3c(ccc2=C2C=C[C@H]4C=C5OCOC5=CC4=C21)OCO3 ZINC000073311384 203262951 /nfs/dbraw/zinc/26/29/51/203262951.db2.gz DAIPZLQESGBARW-NSHDSACASA-N 1 2 333.343 1.475 1 0 EDAFLO CC[N@@H+]1CCCCC[C@H](NC(=O)c2cc3nn[nH]c3cc2OC)C1 ZINC000026152966 202139010 /nfs/dbraw/zinc/13/90/10/202139010.db2.gz ABFHFOJXLFRVRW-LBPRGKRZSA-N 1 2 331.420 1.961 1 0 EDAFLO CC[N@H+]1CCCCC[C@H](NC(=O)c2cc3nn[nH]c3cc2OC)C1 ZINC000026152966 202139013 /nfs/dbraw/zinc/13/90/13/202139013.db2.gz ABFHFOJXLFRVRW-LBPRGKRZSA-N 1 2 331.420 1.961 1 0 EDAFLO Cc1nc2ccc(CSC(=S)N3CC[NH+](C)CC3)cc2c(=O)[nH]1 ZINC000028338989 202169439 /nfs/dbraw/zinc/16/94/39/202169439.db2.gz LLJKJLMNOXGHDX-UHFFFAOYSA-N 1 2 348.497 1.997 1 0 EDAFLO COC1=C(OC)[C@@](O)(CCn2cc[nH+]c2)N(Cc2ccccc2)C1=O ZINC000103275974 204071882 /nfs/dbraw/zinc/07/18/82/204071882.db2.gz UNSLWSGQZVHUAN-SFHVURJKSA-N 1 2 343.383 1.509 1 0 EDAFLO CCc1nc(CN(C)[C@@H]2CC[N@H+](Cc3nnc(C4CCC4)o3)C2)no1 ZINC000095402332 218337183 /nfs/dbraw/zinc/33/71/83/218337183.db2.gz SRKHAJKBXLGYJG-CYBMUJFWSA-N 1 2 346.435 1.989 1 0 EDAFLO CCc1nc(CN(C)[C@@H]2CC[N@@H+](Cc3nnc(C4CCC4)o3)C2)no1 ZINC000095402332 218337187 /nfs/dbraw/zinc/33/71/87/218337187.db2.gz SRKHAJKBXLGYJG-CYBMUJFWSA-N 1 2 346.435 1.989 1 0 EDAFLO O=C(O)c1cn(C2CCC2)c2cc(N3CC[NH2+]CC3)ccc2c1=O ZINC000103280588 204071380 /nfs/dbraw/zinc/07/13/80/204071380.db2.gz FHICEXJSOWAOJI-UHFFFAOYSA-N 1 2 327.384 1.834 1 0 EDAFLO C[C@H]1C[C@@H]([C@@H]2CC[C@@]34O[C@@H](C[N@H+]23)CC[C@@]42CC(=O)[C@H](C)O2)OC1=O ZINC000070454844 560048059 /nfs/dbraw/zinc/04/80/59/560048059.db2.gz VYNRXBSYVPBXMO-DRNVOFMISA-N 1 2 335.400 1.408 1 0 biogenic,in-vitro EDAFLO C[C@H]1C[C@@H]([C@@H]2CC[C@@]34O[C@@H](C[N@@H+]23)CC[C@@]42CC(=O)[C@H](C)O2)OC1=O ZINC000070454844 560048061 /nfs/dbraw/zinc/04/80/61/560048061.db2.gz VYNRXBSYVPBXMO-DRNVOFMISA-N 1 2 335.400 1.408 1 0 biogenic,in-vitro EDAFLO Nc1c(N2CC[C@H]([NH3+])C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000027526140 202156460 /nfs/dbraw/zinc/15/64/60/202156460.db2.gz GANNHMKXGMAJNJ-QMMMGPOBSA-N 1 2 346.362 1.293 1 0 EDAFLO Nc1cc2c(cc1N1CC[C@H]([NH3+])C1)n(C1CC1)cc(C(=O)O)c2=O ZINC000029412124 202186921 /nfs/dbraw/zinc/18/69/21/202186921.db2.gz OTHUXBMCGDIVSL-VIFPVBQESA-N 1 2 328.372 1.154 1 0 EDAFLO C[NH+](C)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1 ZINC000013982528 581099893 /nfs/dbraw/zinc/09/98/93/581099893.db2.gz IQEPRBDBRZZHBI-UHFFFAOYSA-N 1 2 348.378 1.341 1 0 EDAFLO COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CC[NH+](C)CC1)=N2 ZINC000101768866 219163081 /nfs/dbraw/zinc/16/30/81/219163081.db2.gz XLBCGHWMYZWRDU-QHCPKHFHSA-N 1 2 338.433 1.409 1 0 EDAFLO [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000069488195 574416301 /nfs/dbraw/zinc/41/63/01/574416301.db2.gz ABGMEWNLMQJICW-CYBMUJFWSA-N 1 2 341.371 1.405 1 0 endogenous,in-vitro EDAFLO [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000069488195 574416302 /nfs/dbraw/zinc/41/63/02/574416302.db2.gz ABGMEWNLMQJICW-CYBMUJFWSA-N 1 2 341.371 1.405 1 0 endogenous,in-vitro EDAFLO CCCCn1c(=O)c2ccccc2n(CCC[NH+]2CCOCC2)c1=O ZINC000103171596 219265766 /nfs/dbraw/zinc/26/57/66/219265766.db2.gz CJYZVEVTEUFOMV-UHFFFAOYSA-N 1 2 345.443 1.686 1 0 EDAFLO Cc1[nH+]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000103250666 219275395 /nfs/dbraw/zinc/27/53/95/219275395.db2.gz ZNVOTPXAEUABKZ-GFOCRRMGSA-N 1 2 341.367 1.018 1 0 EDAFLO CN(C)C(=O)C[N@@H+]1CCC[C@@H]1c1nccnc1Nc1ccccn1 ZINC000072384811 216185983 /nfs/dbraw/zinc/18/59/83/216185983.db2.gz PATBBMKGONEBSG-CYBMUJFWSA-N 1 2 326.404 1.840 1 0 EDAFLO CN(C)C(=O)C[N@H+]1CCC[C@@H]1c1nccnc1Nc1ccccn1 ZINC000072384811 216185987 /nfs/dbraw/zinc/18/59/87/216185987.db2.gz PATBBMKGONEBSG-CYBMUJFWSA-N 1 2 326.404 1.840 1 0 EDAFLO CN(C)C(=O)C[N@@H+]1CCC[C@H]1c1nccnc1Nc1ccccn1 ZINC000072384812 216185401 /nfs/dbraw/zinc/18/54/01/216185401.db2.gz PATBBMKGONEBSG-ZDUSSCGKSA-N 1 2 326.404 1.840 1 0 EDAFLO CN(C)C(=O)C[N@H+]1CCC[C@H]1c1nccnc1Nc1ccccn1 ZINC000072384812 216185404 /nfs/dbraw/zinc/18/54/04/216185404.db2.gz PATBBMKGONEBSG-ZDUSSCGKSA-N 1 2 326.404 1.840 1 0 EDAFLO COc1ccc(Nc2nc(NCCO)[nH+]c(N3CCCC3)n2)cc1 ZINC000012509029 211394641 /nfs/dbraw/zinc/39/46/41/211394641.db2.gz QDGWCTLLQIUYEH-UHFFFAOYSA-N 1 2 330.392 1.628 3 0 EDAFLO O=C(CN1C(=O)CNC1=O)Nc1c2ccccc2[nH+]c2c1CCCC2 ZINC000029253733 212660357 /nfs/dbraw/zinc/66/03/57/212660357.db2.gz ZXKCZGWDUDYUCR-UHFFFAOYSA-N 1 2 338.367 1.604 1 0 EDAFLO CCc1nc(CN(C)[C@H]2CC[N@H+](Cc3nnc(C4CCC4)o3)C2)no1 ZINC000095402333 218337960 /nfs/dbraw/zinc/33/79/60/218337960.db2.gz SRKHAJKBXLGYJG-ZDUSSCGKSA-N 1 2 346.435 1.989 1 0 EDAFLO CCc1nc(CN(C)[C@H]2CC[N@@H+](Cc3nnc(C4CCC4)o3)C2)no1 ZINC000095402333 218337962 /nfs/dbraw/zinc/33/79/62/218337962.db2.gz SRKHAJKBXLGYJG-ZDUSSCGKSA-N 1 2 346.435 1.989 1 0 EDAFLO CN1C2=[NH+]C3(CCCC3)CN2C2=C(N[C@@H](CC3CCCC3)N2)C1=O ZINC000100795200 219107171 /nfs/dbraw/zinc/10/71/71/219107171.db2.gz PBUMHNKGQPUNMR-CYBMUJFWSA-N 1 2 329.448 1.711 1 0 EDAFLO CCCn1[nH]cc/c1=N\C(=O)CN1CCc2c([nH+]c(C3CC3)n2C)C1 ZINC000100974616 219112753 /nfs/dbraw/zinc/11/27/53/219112753.db2.gz UEJCDRPWUPVMRM-LTGZKZEYSA-N 1 2 342.447 1.323 1 0 EDAFLO COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CC[NH+](C)CC1)=N2 ZINC000101768871 219162449 /nfs/dbraw/zinc/16/24/49/219162449.db2.gz XLBCGHWMYZWRDU-HSZRJFAPSA-N 1 2 338.433 1.409 1 0 EDAFLO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)C(=O)CC3 ZINC000095918754 560054450 /nfs/dbraw/zinc/05/44/50/560054450.db2.gz ISILEFQFEYPRJE-LSZYVWPRSA-N 1 2 331.368 1.239 1 0 biogenic,in-vitro EDAFLO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)C(=O)CC3 ZINC000095918754 560054451 /nfs/dbraw/zinc/05/44/51/560054451.db2.gz ISILEFQFEYPRJE-LSZYVWPRSA-N 1 2 331.368 1.239 1 0 biogenic,in-vitro EDAFLO CC1([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CCF)C1 ZINC000038424832 213208572 /nfs/dbraw/zinc/20/85/72/213208572.db2.gz UUXXDPWABMNWFB-UHFFFAOYSA-N 1 2 337.326 1.346 1 0 EDAFLO CC(C)(C)n1cc(C(=O)O)c(=O)c2ccc(N3CC[NH2+]CC3)cc21 ZINC000103284743 219283394 /nfs/dbraw/zinc/28/33/94/219283394.db2.gz YWGNBDNOUULNOT-UHFFFAOYSA-N 1 2 329.400 1.864 1 0 EDAFLO CC1=C(C(=O)NCC[NH+]2CCOCC2)C2(CCC(C)CC2)OC1=O ZINC000020279315 212115667 /nfs/dbraw/zinc/11/56/67/212115667.db2.gz MFTHFDKNNLONRG-UHFFFAOYSA-N 1 2 336.432 1.257 3 0 EDAFLO CC[C@@H]1C(=O)[n+]2ccsc2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000040640188 213362632 /nfs/dbraw/zinc/36/26/32/213362632.db2.gz VYACJZLGMARVEL-LLVKDONJSA-N 1 2 331.373 1.897 1 0 EDAFLO CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)CSC)C2)CC1 ZINC000039394351 213236587 /nfs/dbraw/zinc/23/65/87/213236587.db2.gz YHIPTJLXBPHFIZ-CYBMUJFWSA-N 1 2 329.466 1.115 1 0 EDAFLO Cn1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)n(C)c1=O ZINC000103020155 204059133 /nfs/dbraw/zinc/05/91/33/204059133.db2.gz FOUOSAVQDWJOGI-AWEZNQCLSA-N 1 2 326.356 1.021 1 0 EDAFLO [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100386887 574417731 /nfs/dbraw/zinc/41/77/31/574417731.db2.gz SDCYPQLGJQGWEY-ZDUSSCGKSA-N 1 2 341.371 1.405 1 0 endogenous,in-vitro EDAFLO CCCn1cc(C(=O)O)c(=O)c2ccc(N3CC[NH2+][C@H](C)C3)cc21 ZINC000103286537 204072140 /nfs/dbraw/zinc/07/21/40/204072140.db2.gz JEWXFLDULQMATJ-GFCCVEGCSA-N 1 2 329.400 1.908 1 0 EDAFLO CC[N@@H+]1CCCCC[C@@H](NC(=O)c2cc3nn[nH]c3cc2OC)C1 ZINC000026152960 202138881 /nfs/dbraw/zinc/13/88/81/202138881.db2.gz ABFHFOJXLFRVRW-GFCCVEGCSA-N 1 2 331.420 1.961 1 0 EDAFLO CC[N@H+]1CCCCC[C@@H](NC(=O)c2cc3nn[nH]c3cc2OC)C1 ZINC000026152960 202138883 /nfs/dbraw/zinc/13/88/83/202138883.db2.gz ABFHFOJXLFRVRW-GFCCVEGCSA-N 1 2 331.420 1.961 1 0 EDAFLO CCCn1cc(C(=O)O)c(=O)c2ccc(N3CC[NH2+][C@@H](C)C3)cc21 ZINC000103286539 204072038 /nfs/dbraw/zinc/07/20/38/204072038.db2.gz JEWXFLDULQMATJ-LBPRGKRZSA-N 1 2 329.400 1.908 1 0 EDAFLO COc1ccc2nc3c(O)n(CC[NH+]4CCOCC4)cnc-3c2c1 ZINC000101754238 219160689 /nfs/dbraw/zinc/16/06/89/219160689.db2.gz JQEYIGBJBJNTJR-UHFFFAOYSA-N 1 2 328.372 1.583 1 0 EDAFLO CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)CSC)C2)CC1 ZINC000039394353 213236817 /nfs/dbraw/zinc/23/68/17/213236817.db2.gz YHIPTJLXBPHFIZ-ZDUSSCGKSA-N 1 2 329.466 1.115 1 0 EDAFLO CCC[C@@H](c1nnnn1Cc1ccco1)[NH+]1CCC(C(N)=O)CC1 ZINC000000413444 209577003 /nfs/dbraw/zinc/57/70/03/209577003.db2.gz FGNRXJPEIYZYNK-AWEZNQCLSA-N 1 2 332.408 1.353 3 0 EDAFLO NC(=[NH2+])NS(=O)(=O)c1ccc(Nc2ncnc3ccccc32)cc1 ZINC000103282045 219281987 /nfs/dbraw/zinc/28/19/87/219281987.db2.gz ICMXVMOEJQUBIH-UHFFFAOYSA-N 1 2 342.384 1.545 1 0 EDAFLO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCCCO2)cc1 ZINC000012459521 211388293 /nfs/dbraw/zinc/38/82/93/211388293.db2.gz BQWUWNNGMQSMLQ-INIZCTEOSA-N 1 2 331.416 1.240 1 0 EDAFLO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCCCO2)cc1 ZINC000012459521 211388296 /nfs/dbraw/zinc/38/82/96/211388296.db2.gz BQWUWNNGMQSMLQ-INIZCTEOSA-N 1 2 331.416 1.240 1 0 EDAFLO [NH3+][C@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCC4)c3c2)C1 ZINC000103282380 219282173 /nfs/dbraw/zinc/28/21/73/219282173.db2.gz OYWIWUJZRKTRLO-NSHDSACASA-N 1 2 327.384 1.962 1 0 EDAFLO C[C@H]1Nc2[nH+]cnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O ZINC000036382376 132392401 /nfs/dbraw/zinc/39/24/01/132392401.db2.gz PMJKHOMYUMSUOV-CYBMUJFWSA-N 1 2 339.399 1.660 3 0 EDAFLO