smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc2c(c1)C(=O)[C@]1(O2)OC(=O)c2ccccc21 ZINC000095588741 185381971 /nfs/dbraw/zinc/38/19/71/185381971.db2.gz LOMRPEHTFDKDSK-GOSISDBHSA-N 0 0 324.288 2.462 1 0 DEAFRN C[C@H]1CC[C@@H](C(=O)[O-])[NH2+][C@@H]1c1cccc(N2CCCC2=O)c1 ZINC000007992009 190629478 /nfs/dbraw/zinc/62/94/78/190629478.db2.gz PCKBVVQCIBVNRH-PJODQICGSA-N 0 0 302.374 2.327 1 0 DEAFRN C[C@]1(C(=O)NCc2ccccn2)C=CCN1C(=O)c1ccccc1 ZINC000007992775 190629736 /nfs/dbraw/zinc/62/97/36/190629736.db2.gz WRYGLABESWQJNS-LJQANCHMSA-N 0 0 321.380 2.169 3 0 DEAFRN Cc1nn(C)c2c1C(c1ccccc1Cl)=NCC(=O)N2C ZINC000169329201 197742472 /nfs/dbraw/zinc/74/24/72/197742472.db2.gz PWJOLBFZPAEPHG-UHFFFAOYSA-N 0 0 302.765 2.196 1 0 DEAFRN O=C1COc2cc(Br)ccc2N1C[C@H]1CCCO1 ZINC000103202430 185438179 /nfs/dbraw/zinc/43/81/79/185438179.db2.gz POCBOTLWWPIKGO-SNVBAGLBSA-N 0 0 312.163 2.354 1 0 DEAFRN COC(=O)N1C[C@@H]2CCC[N@@H+]3CCC[C@H]([C@@H]1CCCC(=O)[O-])[C@H]23 ZINC000072141490 191049074 /nfs/dbraw/zinc/04/90/74/191049074.db2.gz XJQCAAZUQIHHRV-FQLMCAECSA-N 0 0 324.421 2.183 1 0 DEAFRN CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl ZINC000003814906 181047095 /nfs/dbraw/zinc/04/70/95/181047095.db2.gz GZLIYLWITBUHLE-UHFFFAOYSA-N 0 0 314.780 2.479 1 0 DEAFRN COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21 ZINC000004238330 181086989 /nfs/dbraw/zinc/08/69/89/181086989.db2.gz LRYHATFXHAUZHM-UHFFFAOYSA-N 0 0 316.748 2.153 1 0 DEAFRN COCCN1C(=S)N[C@H]2c3ccccc3O[C@@]13CCC[C@H]23 ZINC000005005776 181189193 /nfs/dbraw/zinc/18/91/93/181189193.db2.gz UYCNUHHBEWAARD-IVMMDQJWSA-N 0 0 304.415 2.453 1 0 DEAFRN COCCN1C(=S)N[C@@H]2c3ccccc3O[C@]13CCC[C@H]23 ZINC000005005774 181188879 /nfs/dbraw/zinc/18/88/79/181188879.db2.gz UYCNUHHBEWAARD-XPKDYRNWSA-N 0 0 304.415 2.453 1 0 DEAFRN NC1=CN(Cc2ccccc2)C2=N/C(=C\c3ccco3)C(=O)N12 ZINC000005835374 181287732 /nfs/dbraw/zinc/28/77/32/181287732.db2.gz WFEULCXHACBZTL-ZROIWOOFSA-N 0 0 306.325 2.092 1 0 DEAFRN COC(=O)c1cn(CCc2ccc(Br)cc2)nn1 ZINC000585144347 357339400 /nfs/dbraw/zinc/33/94/00/357339400.db2.gz KXECQVPCIVLDGF-UHFFFAOYSA-N 0 0 310.151 2.070 2 0 DEAFRN Cc1ccc(S(=O)(=O)N2C[C@](O)(c3ccccc3)[C@H]2C)cc1 ZINC000005924392 181296598 /nfs/dbraw/zinc/29/65/98/181296598.db2.gz AQBILCYZCIMWEM-RHSMWYFYSA-N 0 0 317.410 2.276 1 0 DEAFRN CNC(=O)c1ccc2c(c1)C(=Cc1ccc3c[nH]nc3c1)C(=O)N2 ZINC000096273712 193608549 /nfs/dbraw/zinc/60/85/49/193608549.db2.gz MDYWOSMFBZFSBX-MKMNVTDBSA-N 0 0 318.336 2.415 1 0 DEAFRN CCC(=O)[C@H](C(=O)OC)[C@H](CCc1ccccc1)NC(=O)OC ZINC000008860572 181588297 /nfs/dbraw/zinc/58/82/97/181588297.db2.gz ZGJOXRRAVYKUJV-DZGCQCFKSA-N 0 0 321.373 2.112 1 0 DEAFRN CCCn1c2nnn(C3CCCCC3)c2c(=O)n(CCC)c1=O ZINC000012405687 181758019 /nfs/dbraw/zinc/75/80/19/181758019.db2.gz HBMUACFYFTVHNS-UHFFFAOYSA-N 0 0 319.409 2.080 1 0 DEAFRN CC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1 ZINC000015935019 182025325 /nfs/dbraw/zinc/02/53/25/182025325.db2.gz WPIGTPOIIOLUSX-ZDUSSCGKSA-N 0 0 303.811 2.281 3 0 DEAFRN C[C@@H](CCn1c(=O)[nH]c2c(Cl)cccc2c1=O)n1ccnc1 ZINC000026381431 182439112 /nfs/dbraw/zinc/43/91/12/182439112.db2.gz PEGRXSYAOLMIDU-JTQLQIEISA-N 0 0 318.764 2.191 1 0 DEAFRN COC(=O)N1C(=O)C[C@H]2[C@@H](C(=O)OCc3ccccc3)CC[C@@H]21 ZINC000027518164 182474219 /nfs/dbraw/zinc/47/42/19/182474219.db2.gz KGUVDGZTNNDCMT-IHRRRGAJSA-N 0 0 317.341 2.123 1 0 DEAFRN COc1cc(OC)cc(-n2cc(-c3cc(O)cc(O)c3)nn2)c1 ZINC000028567724 182529202 /nfs/dbraw/zinc/52/92/02/182529202.db2.gz BTVIIQRPWZDYCF-UHFFFAOYSA-N 0 0 313.313 2.363 1 0 DEAFRN O=C(CCCc1ccccc1)NC1=C(Br)COC1=O ZINC000040402808 183061631 /nfs/dbraw/zinc/06/16/31/183061631.db2.gz LCFVMZUTQBLISH-UHFFFAOYSA-N 0 0 324.174 2.289 1 0 DEAFRN CCn1c(COc2ccc(NC(=S)NC)cc2)n[nH]c1=S ZINC000040957639 183151363 /nfs/dbraw/zinc/15/13/63/183151363.db2.gz JIIJMVQPDXSCHI-UHFFFAOYSA-N 0 0 323.447 2.456 1 0 DEAFRN CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O ZINC000040979230 183154615 /nfs/dbraw/zinc/15/46/15/183154615.db2.gz KZKYPADPNWMKMZ-CWSCBRNRSA-N 0 0 305.827 2.414 1 0 DEAFRN COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1 ZINC000043010447 183327775 /nfs/dbraw/zinc/32/77/75/183327775.db2.gz YFRHZCQZSUBSEY-UHFFFAOYSA-N 0 0 324.340 2.257 1 0 DEAFRN N=C1NC(=O)C[C@@H](c2c[nH]c3ccc(Br)cc32)N1 ZINC000045287829 183494889 /nfs/dbraw/zinc/49/48/89/183494889.db2.gz DYVSHFVXKUPATQ-JTQLQIEISA-N 0 0 307.151 2.016 1 0 DEAFRN O=C(N1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 ZINC000049072285 183710329 /nfs/dbraw/zinc/71/03/29/183710329.db2.gz IBFVSVMMGQSHEP-INIZCTEOSA-N 0 0 313.401 2.034 1 0 DEAFRN O=C(Nc1ccncn1)C1c2nc3ccccc3n2CCC1=O ZINC000052604794 183866229 /nfs/dbraw/zinc/86/62/29/183866229.db2.gz LKTZETXHFRFAET-UHFFFAOYSA-N 0 0 307.313 2.138 1 0 DEAFRN CCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccnc(Cl)c2)C1 ZINC000061903247 184193757 /nfs/dbraw/zinc/19/37/57/184193757.db2.gz HZOPNZQGBBRBLX-HNNXBMFYSA-N 0 0 309.797 2.113 3 0 DEAFRN CCCC(=O)N1CC[C@]1(C)C(=O)Nc1ccc(OC)c(OC)c1 ZINC000061905001 184193950 /nfs/dbraw/zinc/19/39/50/184193950.db2.gz CKMHNQOIBJGJQF-QGZVFWFLSA-N 0 0 320.389 2.433 3 0 DEAFRN C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@@H]12 ZINC000061924222 184195754 /nfs/dbraw/zinc/19/57/54/184195754.db2.gz RQIYIVLITDSFPG-MVWHLILJSA-N 0 0 311.385 2.248 3 0 DEAFRN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1 ZINC000061926837 184196425 /nfs/dbraw/zinc/19/64/25/184196425.db2.gz KRFMGUJMDMBRGQ-ZDUSSCGKSA-N 0 0 317.385 2.427 3 0 DEAFRN Cc1cn([C@@H]2C[C@H](c3ccco3)N(C(C)(C)C)O2)c(=O)[nH]c1=O ZINC000064510690 184298500 /nfs/dbraw/zinc/29/85/00/184298500.db2.gz BINJVCFLUWVAHB-YPMHNXCESA-N 0 0 319.361 2.114 1 0 DEAFRN COc1cc(O)c(C=O)cc1Cc1cc(C=O)c(O)cc1OC ZINC000064540087 184299018 /nfs/dbraw/zinc/29/90/18/184299018.db2.gz FRHGLBIOWCGSRN-UHFFFAOYSA-N 0 0 316.309 2.331 1 0 DEAFRN CC[C@]1(c2ccccc2C)C(=O)N(C(=O)OC)N1C(=O)OC ZINC000066138392 184392501 /nfs/dbraw/zinc/39/25/01/184392501.db2.gz BISVJFXFICDRKQ-HNNXBMFYSA-N 0 0 306.318 2.192 1 0 DEAFRN CCN1C(=O)N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1C ZINC000066148372 184392711 /nfs/dbraw/zinc/39/27/11/184392711.db2.gz URLKSPDBISDRCM-QEJZJMRPSA-N 0 0 304.390 2.211 1 0 DEAFRN C[C@@H]1CCCCN1c1nc2ncccc2c(N2CCOCC2)n1 ZINC000049033058 134755146 /nfs/dbraw/zinc/75/51/46/134755146.db2.gz RTJRPPWCMWELFS-CYBMUJFWSA-N 0 0 313.405 2.240 1 0 DEAFRN CCOC(=O)c1cn(-c2ccc(F)cc2Br)nn1 ZINC000585144517 1082284898 /nfs/dbraw/zinc/28/48/98/1082284898.db2.gz UUJFSXWCCMSLBX-UHFFFAOYSA-N 0 0 314.114 2.346 2 0 DEAFRN CCN1C(=O)CC[C@H]1C(=O)NCc1c(F)ccc(C)c1Cl ZINC000095566115 185380216 /nfs/dbraw/zinc/38/02/16/185380216.db2.gz XUNBASMRFLUMQY-LBPRGKRZSA-N 0 0 312.772 2.415 1 0 DEAFRN CCNC(=O)CCCN1N=C2c3ccccc3CC[C@H]2CC1=O ZINC000103301572 185445523 /nfs/dbraw/zinc/44/55/23/185445523.db2.gz UHAMKHUPSNAPIU-AWEZNQCLSA-N 0 0 313.401 2.102 1 0 DEAFRN CC1=C2CC[C@@]34C[C@@](O)(CC[C@]3(C)[C@@H]2CCC1)[C@@](O)(CO)C4=O ZINC000095919178 290901268 /nfs/dbraw/zinc/90/12/68/290901268.db2.gz AZSNSCUFQGFCLR-GYFISPQKSA-N 0 0 320.429 2.111 1 0 biogenic,in-vitro DEAFRN O=c1c2ccccc2nc2n1C[C@@H](O)c1c-2[nH]c2cccc(O)c21 ZINC000095099648 290905298 /nfs/dbraw/zinc/90/52/98/290905298.db2.gz KNCUCEUPJILQBH-CYBMUJFWSA-N 0 0 319.320 2.297 1 0 biogenic,in-vitro DEAFRN CC(=O)N[C@@H](SC(=S)N(C)C)C(Cl)(Cl)Cl ZINC000002271402 180918018 /nfs/dbraw/zinc/91/80/18/180918018.db2.gz DFTATZQBDBNHLQ-YFKPBYRVSA-N 0 0 309.671 2.399 3 0 DEAFRN CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1 ZINC000003814859 181047076 /nfs/dbraw/zinc/04/70/76/181047076.db2.gz XHHIGNSSUDLNQT-UHFFFAOYSA-N 0 0 314.780 2.479 1 0 DEAFRN CCn1cc(C(=O)NC)c(=O)c2ccc(-c3ccncc3)cc21 ZINC000005848275 181289201 /nfs/dbraw/zinc/28/92/01/181289201.db2.gz MRDMMDBPKKZRCW-UHFFFAOYSA-N 0 0 307.353 2.443 1 0 DEAFRN CCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2 ZINC000006559452 181355397 /nfs/dbraw/zinc/35/53/97/181355397.db2.gz MNUUPLFXXFHXEW-NRFANRHFSA-N 0 0 307.350 2.122 3 0 DEAFRN C[C@@]1(C(=O)NCc2ccccn2)C=CCN1C(=O)c1ccccc1 ZINC000007992776 181517170 /nfs/dbraw/zinc/51/71/70/181517170.db2.gz WRYGLABESWQJNS-IBGZPJMESA-N 0 0 321.380 2.169 3 0 DEAFRN CCCn1c2[nH]c(C(C)(C)CC)nc2c(=O)n(CCC)c1=O ZINC000012405329 181757899 /nfs/dbraw/zinc/75/78/99/181757899.db2.gz UGJSKEAUMRWJFM-UHFFFAOYSA-N 0 0 306.410 2.394 1 0 DEAFRN Cc1nn(C)c(C)c1-c1c[nH]c([C@H]2CC(=O)N(CC(C)C)C2)n1 ZINC000020653967 182242236 /nfs/dbraw/zinc/24/22/36/182242236.db2.gz XXOBIXBTXJKXIH-ZDUSSCGKSA-N 0 0 315.421 2.399 1 0 DEAFRN O=C1Cc2cc3c(cc2C(c2ccc(Cl)cc2)=NN1)OCO3 ZINC000027443334 182472755 /nfs/dbraw/zinc/47/27/55/182472755.db2.gz MOUXOWMEXZDGOX-UHFFFAOYSA-N 0 0 314.728 2.493 1 0 DEAFRN C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ncccn4)cc3c21 ZINC000028901947 182544844 /nfs/dbraw/zinc/54/48/44/182544844.db2.gz KDRXCVVKZIRYMZ-VIFPVBQESA-N 0 0 321.340 2.057 1 0 DEAFRN C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1cccc(N)c1 ZINC000100081576 193794883 /nfs/dbraw/zinc/79/48/83/193794883.db2.gz QAQZEGFCIMHNPC-SNVBAGLBSA-N 0 0 308.341 2.177 1 0 DEAFRN C[C@H]1[C@H]2C(=O)c3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1 ZINC000040392770 183059854 /nfs/dbraw/zinc/05/98/54/183059854.db2.gz UZBPHRWPBOWFLU-WQFAYQGZSA-N 0 0 312.413 2.360 1 0 DEAFRN CC(C)(O)[C@H]1CC(=O)c2nccnc2-c2ccccc2C(=O)O1 ZINC000040584249 183105334 /nfs/dbraw/zinc/10/53/34/183105334.db2.gz PERHALXPFICOOE-CYBMUJFWSA-N 0 0 312.325 2.026 1 0 DEAFRN CC1(C)Oc2ccncc2[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1O ZINC000040791262 183133523 /nfs/dbraw/zinc/13/35/23/183133523.db2.gz JYNLALVXIZQBEF-GJZGRUSLSA-N 0 0 316.332 2.224 1 0 DEAFRN CC1(C)Oc2ccncc2[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1O ZINC000040791261 183134035 /nfs/dbraw/zinc/13/40/35/183134035.db2.gz JYNLALVXIZQBEF-CABCVRRESA-N 0 0 316.332 2.224 1 0 DEAFRN CC(C)(C)CCN=C1NC(=O)C(=Cc2c[nH]c3ncccc23)N1 ZINC000040940378 183150029 /nfs/dbraw/zinc/15/00/29/183150029.db2.gz QHPPNQGMZBPMAC-LCYFTJDESA-N 0 0 311.389 2.415 1 0 DEAFRN O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(n2cncn2)CC1 ZINC000043120272 183338834 /nfs/dbraw/zinc/33/88/34/183338834.db2.gz AGJNHDXJGSWJRI-HOTGVXAUSA-N 0 0 311.389 2.181 1 0 DEAFRN Cc1ccc(CN(C)Cn2nc(-c3ccncc3)oc2=O)cc1 ZINC000043073482 183334556 /nfs/dbraw/zinc/33/45/56/183334556.db2.gz NYRONNHCLZYBDA-UHFFFAOYSA-N 0 0 310.357 2.296 1 0 DEAFRN O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(n2ccnn2)CC1 ZINC000043078290 183335239 /nfs/dbraw/zinc/33/52/39/183335239.db2.gz DIBROLGRIJOMRQ-HZPDHXFCSA-N 0 0 311.389 2.181 1 0 DEAFRN CO[C@H](Cc1ccc(O)cc1)C(=O)N/C=C/c1ccc(O)cc1 ZINC000045365332 183501734 /nfs/dbraw/zinc/50/17/34/183501734.db2.gz PUCADAMLFOYUIP-SXSDINLZSA-N 0 0 313.353 2.442 1 0 DEAFRN CCCNC(=O)[C@]1(C)CCN(C(=O)c2cc(F)cc(F)c2)C1 ZINC000061908600 184194630 /nfs/dbraw/zinc/19/46/30/184194630.db2.gz AEILIRNXDREIGW-MRXNPFEDSA-N 0 0 310.344 2.343 3 0 DEAFRN CCNC(=O)[C@]1(C)CCCN(C(=O)/C=C/c2ccccc2)C1 ZINC000061896535 184192864 /nfs/dbraw/zinc/19/28/64/184192864.db2.gz OASYAAHQEWRBBV-DOJUMQAQSA-N 0 0 300.402 2.465 3 0 DEAFRN CCOC(=O)c1cnn2c1nnc1ccc(OC(F)F)cc12 ZINC000064453755 184297779 /nfs/dbraw/zinc/29/77/79/184297779.db2.gz AOKAZPTZPLDVGD-UHFFFAOYSA-N 0 0 308.244 2.056 1 0 DEAFRN CCCC[C@H](CN(O)C=O)C(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000066102390 184389617 /nfs/dbraw/zinc/38/96/17/184389617.db2.gz YIGDGBQHBQBVIH-NWDGAFQWSA-N 0 0 316.398 2.123 1 0 DEAFRN Cc1ccc(C(=O)N2C[C@H]3CN(c4cccnc4)CC[C@@H]3C2)cn1 ZINC000299841808 257103900 /nfs/dbraw/zinc/10/39/00/257103900.db2.gz PRPSOXSHEOAWQJ-IAGOWNOFSA-N 0 0 322.412 2.384 1 0 DEAFRN COc1ccc(C(=O)n2nc(-c3cccnc3)nc2C)cc1OC ZINC000095552726 185379244 /nfs/dbraw/zinc/37/92/44/185379244.db2.gz REENFULSDJZUJZ-UHFFFAOYSA-N 0 0 324.340 2.354 1 0 DEAFRN C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC[C@@H](F)C1 ZINC000095572303 185380505 /nfs/dbraw/zinc/38/05/05/185380505.db2.gz SNDVZFPXFOMJIC-GHMZBOCLSA-N 0 0 319.384 2.340 1 0 DEAFRN O=c1n2n(c(=S)n1-c1ccc(Br)cc1)CCC2 ZINC000103187111 185437431 /nfs/dbraw/zinc/43/74/31/185437431.db2.gz DEVMZWUQVDJCIR-UHFFFAOYSA-N 0 0 312.192 2.336 1 0 DEAFRN O=C1C(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1 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O=C(c1cccnc1)N1CC(=O)N2CCCc3ccccc3[C@H]2C1 ZINC000026170730 182431919 /nfs/dbraw/zinc/43/19/19/182431919.db2.gz DTHWUBCMZBNWJL-QGZVFWFLSA-N 0 0 321.380 2.054 1 0 DEAFRN CCOC(=O)Nc1cc2c(c(N)n1)NC(c1ccccc1)=NN2 ZINC000026824764 182454539 /nfs/dbraw/zinc/45/45/39/182454539.db2.gz CBDVFOBTJXTFAO-UHFFFAOYSA-N 0 0 312.333 2.431 1 0 DEAFRN COc1cccc(C[S@@](=O)c2nc3ccccc3[nH]2)c1N ZINC000028228707 182513122 /nfs/dbraw/zinc/51/31/22/182513122.db2.gz PAKYASVAYJIFDW-NRFANRHFSA-N 0 0 301.371 2.462 1 0 DEAFRN C/C(=C\C=C\c1ncnc2c1ncn2C1CCOCC1)CO ZINC000027992637 182503012 /nfs/dbraw/zinc/50/30/12/182503012.db2.gz LUOZHYMADHATLK-UDDBFOFZSA-N 0 0 300.362 2.130 1 0 DEAFRN O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O ZINC000040391504 183059872 /nfs/dbraw/zinc/05/98/72/183059872.db2.gz LCZPJKBOXOQJFX-JTQLQIEISA-N 0 0 319.304 2.273 1 0 DEAFRN CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)Cc1ccncc1 ZINC000040393358 183060680 /nfs/dbraw/zinc/06/06/80/183060680.db2.gz AUSSRFKHSXZVLF-AWEZNQCLSA-N 0 0 309.387 2.038 1 0 DEAFRN 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CS(=O)(=O)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1 ZINC000040848039 183140716 /nfs/dbraw/zinc/14/07/16/183140716.db2.gz MANXWVSKLAIORX-UHFFFAOYSA-N 0 0 317.345 2.477 1 0 DEAFRN CC(C)N1C(=O)N(C(C)C)[C@@]2(OC(=O)c3ccccc32)C1=O ZINC000040763055 183130172 /nfs/dbraw/zinc/13/01/72/183130172.db2.gz PTHBECDTVZPEHG-INIZCTEOSA-N 0 0 302.330 2.091 1 0 DEAFRN CCC[C@H]([NH3+])[P@](=O)([O-])C(=S)NCCc1ccccc1 ZINC000040873717 183145361 /nfs/dbraw/zinc/14/53/61/183145361.db2.gz LQIWHBSGUQTHAU-GFCCVEGCSA-N 0 0 300.364 2.459 1 0 DEAFRN CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)CC1 ZINC000061897884 184193687 /nfs/dbraw/zinc/19/36/87/184193687.db2.gz UYQIZPAFBXOOID-AWEZNQCLSA-N 0 0 317.433 2.131 3 0 DEAFRN CC(C)(C)NC(=S)N1Cc2cnnn2-c2ccccc2C1 ZINC000061924142 184195744 /nfs/dbraw/zinc/19/57/44/184195744.db2.gz BBWWVEKXZJSGIT-UHFFFAOYSA-N 0 0 301.419 2.256 3 0 DEAFRN CC(=O)Nc1ccc(OC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000064693659 184302711 /nfs/dbraw/zinc/30/27/11/184302711.db2.gz WTGXFUPXUDJOHK-UHFFFAOYSA-N 0 0 316.338 2.173 1 0 DEAFRN COC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCCCC1)S2 ZINC000000216610 292018160 /nfs/dbraw/zinc/01/81/60/292018160.db2.gz VBQCZZTXBGVUNM-CQSZACIVSA-N 0 0 306.387 2.329 3 0 DEAFRN O=C(CC1CCCC1)N1CC[C@H]2[C@@H]1CCN2c1nncs1 ZINC000299843684 340531856 /nfs/dbraw/zinc/53/18/56/340531856.db2.gz WKJKWZNXOLXVLO-STQMWFEESA-N 0 0 306.435 2.298 1 0 DEAFRN O[C@@H](C[C@@H](O)c1ccccc1)C[C@H](O)C[C@@H](O)c1ccccc1 ZINC000015121947 560228785 /nfs/dbraw/zinc/22/87/85/560228785.db2.gz LZKJEHZOSHVRBN-FCGDIQPGSA-N 0 0 316.397 2.346 1 0 biogenic,in-vitro DEAFRN COc1cc(O)c2c(c1)O[C@@H](c1ccc(OC)c(O)c1)[C@H](O)C2 ZINC000014642973 571717175 /nfs/dbraw/zinc/71/71/75/571717175.db2.gz MWTVZZZJXLZCEN-PBHICJAKSA-N 0 0 318.325 2.152 1 0 endogenous,in-man DEAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000069487695 574416203 /nfs/dbraw/zinc/41/62/03/574416203.db2.gz NNNLIIAPUPHBQI-HNNXBMFYSA-N 0 0 312.369 2.200 1 0 endogenous,in-vitro DEAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100387203 574417871 /nfs/dbraw/zinc/41/78/71/574417871.db2.gz OVVMQLWSQLXCID-BMIGLBTASA-N 0 0 317.389 2.485 1 0 endogenous,in-vitro DEAFRN COCC(=O)N1Cc2c(nc(N)nc2-c2cccc(C)c2)[C@@H]1C ZINC000067955601 625411654 /nfs/dbraw/zinc/41/16/54/625411654.db2.gz ZMFNLWVXIHZXIS-NSHDSACASA-N 0 0 312.373 2.084 1 0 DEAFRN COc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CC1 ZINC000095579806 185380664 /nfs/dbraw/zinc/38/06/64/185380664.db2.gz JZOMZTBBAILTQJ-UHFFFAOYSA-N 0 0 322.386 2.408 1 0 DEAFRN COc1ccc([C@H]2CC(=O)C[C@@H](CCn3ccnn3)O2)cc1 ZINC000095603345 185382346 /nfs/dbraw/zinc/38/23/46/185382346.db2.gz MVBUNQFCGMHQOD-HZPDHXFCSA-N 0 0 301.346 2.166 3 0 DEAFRN c1ccc2c(c1)c1ccccc1n2CCC[NH2+]Cc1nnn[n-]1 ZINC000073164108 191287361 /nfs/dbraw/zinc/28/73/61/191287361.db2.gz IKFPEGAHYFKNKK-UHFFFAOYSA-N 0 0 306.373 2.488 1 0 DEAFRN CC[C@H](SCC(=O)OC)C(=O)Nc1nnc(C(C)C)s1 ZINC000004274369 181090783 /nfs/dbraw/zinc/09/07/83/181090783.db2.gz 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