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@@]1(C/C=C/c2ccccc2)Oc2cc3oc(CO)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000085593575 291128730 /nfs/dbraw/zinc/12/87/30/291128730.db2.gz JLWBRRAWPRZLAK-PSLJMKCXSA-N -1 1 394.423 3.149 1 0 biogenic,in-vitro GGAFMM C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc(CO)cc(=O)c3c([O-])c2C[C@H]1O ZINC000085593575 291128732 /nfs/dbraw/zinc/12/87/32/291128732.db2.gz JLWBRRAWPRZLAK-PSLJMKCXSA-N -1 1 394.423 3.149 1 0 biogenic,in-vitro GGAFMM C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)c([O-])c1 ZINC000028564238 204877884 /nfs/dbraw/zinc/87/78/84/204877884.db2.gz ANKRQIPZSYBSGR-UHFFFAOYSA-N -1 1 379.416 3.005 1 0 GGAFMM COc1cc(OC)nc([N-]c2nc([C@H](N)c3ccccc3Cl)cs2)n1 ZINC000061906730 205184828 /nfs/dbraw/zinc/18/48/28/205184828.db2.gz FZYLPZHXFIFXQB-CQSZACIVSA-N -1 1 377.857 3.395 3 0 GGAFMM CC[C@@H]1CN2C(=N1)c1[n-]c(-c3cc(OC)no3)nc1N(Cc1ccccc1)C2=O ZINC000072108967 205305572 /nfs/dbraw/zinc/30/55/72/205305572.db2.gz BQKYZCOYBSFRCQ-CYBMUJFWSA-N -1 1 392.419 3.054 1 0 GGAFMM CC[C@@H]1CN2C(=N1)c1nc(-c3cc(OC)no3)[n-]c1N(Cc1ccccc1)C2=O ZINC000072108967 205305581 /nfs/dbraw/zinc/30/55/81/205305581.db2.gz BQKYZCOYBSFRCQ-CYBMUJFWSA-N -1 1 392.419 3.054 1 0 GGAFMM O=C([O-])c1cccc(CCc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 ZINC000072126114 205306050 /nfs/dbraw/zinc/30/60/50/205306050.db2.gz BQPOAKBKJXVEIQ-UHFFFAOYSA-N -1 1 382.441 3.366 1 0 GGAFMM O=C([O-])/C=C(/C(=O)[O-])N1CC[N@@H+]2C[C@H](c3ccc(Cl)cc3)c3ccccc3[C@H]12 ZINC000084394968 205394137 /nfs/dbraw/zinc/39/41/37/205394137.db2.gz KXABUJUPZGFFHI-MSVGUMBMSA-N -1 1 398.846 3.155 1 0 GGAFMM O=C([O-])/C=C(/C(=O)[O-])N1CC[N@H+]2C[C@H](c3ccc(Cl)cc3)c3ccccc3[C@H]12 ZINC000084394968 205394141 /nfs/dbraw/zinc/39/41/41/205394141.db2.gz KXABUJUPZGFFHI-MSVGUMBMSA-N -1 1 398.846 3.155 1 0 GGAFMM COc1ccc(N2C(=O)O/C(=C\c3ccc([O-])c(Br)c3)C2=O)cn1 ZINC000084634108 205397407 /nfs/dbraw/zinc/39/74/07/205397407.db2.gz MYXMYHVJNKBSPG-QPEQYQDCSA-N -1 1 391.177 3.083 1 0 GGAFMM COc1ccc(-c2oc3c(OC)c(OC)cc(=O)c-3c([O-])c2OC)cc1OC ZINC000014502434 560102306 /nfs/dbraw/zinc/10/23/06/560102306.db2.gz NPMMYTVKEWLZKD-UHFFFAOYSA-N -1 1 388.372 3.209 1 0 biogenic,in-man GGAFMM COc1ccc(-c2oc3c(OC)c(OC)cc([O-])c3c(=O)c2OC)cc1OC ZINC000014502434 560102308 /nfs/dbraw/zinc/10/23/08/560102308.db2.gz NPMMYTVKEWLZKD-UHFFFAOYSA-N -1 1 388.372 3.209 1 0 biogenic,in-man GGAFMM Nc1onc(CCC(=O)[O-])c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028568025 207344173 /nfs/dbraw/zinc/34/41/73/207344173.db2.gz CFSHLKQNSVJTKI-UHFFFAOYSA-N -1 1 398.259 3.253 1 0 GGAFMM Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)[P@](=O)([O-])O)cc2)cc1 ZINC000028642133 207346815 /nfs/dbraw/zinc/34/68/15/207346815.db2.gz CJTUBZULFXKTAT-QGZVFWFLSA-N -1 1 383.406 3.100 1 0 GGAFMM C[C@@H](O)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1ccccn1 ZINC000029250265 207357832 /nfs/dbraw/zinc/35/78/32/207357832.db2.gz GARPSDSXXHQDFE-SECBINFHSA-N -1 1 377.322 3.248 1 0 GGAFMM Cc1cc(C=CC(=O)[O-])cc(C)c1NC(=O)c1cccc(NC2=NCCCN2)c1 ZINC000029247840 207357913 /nfs/dbraw/zinc/35/79/13/207357913.db2.gz MLEGBHJXMACOKD-BQYQJAHWSA-N -1 1 392.459 3.415 1 0 GGAFMM Nc1cnc(-c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(F)c3F)c2)cn1 ZINC000095572394 208233839 /nfs/dbraw/zinc/23/38/39/208233839.db2.gz CKBWCIDORZJJTG-UHFFFAOYSA-N -1 1 396.806 3.458 1 0 GGAFMM CC1(C)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2C(=O)N1 ZINC000096258744 208296228 /nfs/dbraw/zinc/29/62/28/208296228.db2.gz NEYXIMLZAVQCIU-UHFFFAOYSA-N -1 1 380.853 3.042 1 0 GGAFMM COc1cc([O-])c2c(ccn(-c3cccc(C(=O)N4CCCCC4)c3)c2=O)c1 ZINC000096938023 208331770 /nfs/dbraw/zinc/33/17/70/208331770.db2.gz CVUCKZLRRVRQKD-UHFFFAOYSA-N -1 1 378.428 3.331 1 0 GGAFMM C[C@H](Cc1ccc(OCP(=O)([O-])[O-])cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000013907851 210095388 /nfs/dbraw/zinc/09/53/88/210095388.db2.gz MXQILORYEGTCPD-ACJLOTCBSA-N -1 1 399.811 3.108 1 0 GGAFMM CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC)OC(=O)CCCCC ZINC000013760013 210087867 /nfs/dbraw/zinc/08/78/67/210087867.db2.gz FPAQPGHMQIVIBS-CQSZACIVSA-N -1 1 382.390 3.365 1 0 GGAFMM NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)nc2c1 ZINC000013612124 210072350 /nfs/dbraw/zinc/07/23/50/210072350.db2.gz FGCLPCSCKFKUNN-UHFFFAOYSA-N -1 1 392.440 3.130 1 0 GGAFMM CCc1c([O-])c(OC)c(OCCCO)c2c(=O)cc(-c3ccc(O)cc3)oc12 ZINC000085633021 291126973 /nfs/dbraw/zinc/12/69/73/291126973.db2.gz BNCQHTCEXWJREI-UHFFFAOYSA-N -1 1 386.400 3.203 1 0 biogenic,in-vitro GGAFMM [NH3+][C@@H](Cc1cc(C[P@](=O)([O-])O)cc(-c2ccc3ccccc3c2)c1)C(=O)[O-] ZINC000001542006 209331928 /nfs/dbraw/zinc/33/19/28/209331928.db2.gz GOPXMKDIVJBBQF-IBGZPJMESA-N -1 1 385.356 3.139 1 0 investigational GGAFMM CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1[N-]S(C)(=O)=O ZINC000000881407 209276516 /nfs/dbraw/zinc/27/65/16/209276516.db2.gz OWIPOOJFBMCKFH-UHFFFAOYSA-N -1 1 384.479 3.169 3 0 GGAFMM C[C@H]1CCC(=Nc2cccc(Br)c2)c2ncc(C(=O)[O-])c(=O)n21 ZINC000101200190 211396554 /nfs/dbraw/zinc/39/65/54/211396554.db2.gz DYBOLYDRHVFACW-VIFPVBQESA-N -1 1 376.210 3.122 1 0 GGAFMM O=C1O/C(=C\c2ccc([O-])c(Br)c2)C(=O)N1c1ccc(F)nc1 ZINC000084632359 211172504 /nfs/dbraw/zinc/17/25/04/211172504.db2.gz OCSCGIIXNCYYHS-SDQBBNPISA-N -1 1 379.141 3.213 1 0 GGAFMM Nn1c(Cc2c3c(sc2NC(=O)c2ccccc2)CCCC3)n[n-]c1=S ZINC000072174986 211081204 /nfs/dbraw/zinc/08/12/04/211081204.db2.gz LETKAPAOLTWAHA-UHFFFAOYSA-N -1 1 385.518 3.438 1 0 GGAFMM Cc1c(Cc2c[n-]n3c2nc(N2CCOCC2)cc3=O)cccc1C(F)(F)F ZINC000095583732 136182348 /nfs/dbraw/zinc/18/23/48/136182348.db2.gz PIKZGRFUDYEWQW-UHFFFAOYSA-N -1 1 392.381 3.190 1 0 GGAFMM Cc1[n-][nH]c(=O)c1[C@@H]1CC(c2c[nH]c3ccccc32)=NN(c2ccccc2)C1=O ZINC000102944487 136190568 /nfs/dbraw/zinc/19/05/68/136190568.db2.gz YEXUMQAANBDADK-OXJNMPFZSA-N -1 1 385.427 3.047 1 0 GGAFMM CC[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)[C@]12C(=O)[N-]C(=O)NC2=O ZINC000028128721 581095355 /nfs/dbraw/zinc/09/53/55/581095355.db2.gz QBWALRVIJDSECI-ZDUSSCGKSA-N -1 1 393.399 3.187 1 0 GGAFMM CCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OC)OC(=O)CCCCC ZINC000013760012 221288611 /nfs/dbraw/zinc/28/86/11/221288611.db2.gz FPAQPGHMQIVIBS-AWEZNQCLSA-N -1 1 382.390 3.365 1 0 GGAFMM CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(C(=O)[O-])cc1)C(=O)CC2 ZINC000013744812 221286562 /nfs/dbraw/zinc/28/65/62/221286562.db2.gz NHNVMDXHFDMOPP-UHFFFAOYSA-N -1 1 377.443 3.036 1 0 GGAFMM O=C([O-])c1cnn(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 ZINC000066128581 222138509 /nfs/dbraw/zinc/13/85/09/222138509.db2.gz PYWMNDHHEJYSFX-UHFFFAOYSA-N -1 1 391.103 3.108 1 0 GGAFMM Cc1nc2ccccc2c(=O)n1-c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000004270382 204035362 /nfs/dbraw/zinc/03/53/62/204035362.db2.gz GDSXFKXWZLVHSG-UHFFFAOYSA-N -1 1 391.452 3.495 3 0 GGAFMM CCOC(=O)C1=C(NC(=O)Cc2ccc(OC)cc2)[N-]c2ccccc2N=C1C ZINC000008687737 204283064 /nfs/dbraw/zinc/28/30/64/204283064.db2.gz HFEFYPXGHQLMIM-UHFFFAOYSA-N -1 1 393.443 3.347 1 0 GGAFMM [O-]c1c(-c2nnc(Cc3ccc(F)cc3)o2)nc(-n2cccn2)c2cccnc12 ZINC000040845971 205072391 /nfs/dbraw/zinc/07/23/91/205072391.db2.gz UJVASEBGZBXOTD-UHFFFAOYSA-N -1 1 388.362 3.301 1 0 GGAFMM O=C1C[C@]2(O)c3ccccc3O[C@H]3c4cc(O)ccc4-c4c([O-])cc(O)c1c4[C@@H]32 ZINC000029128815 206261921 /nfs/dbraw/zinc/26/19/21/206261921.db2.gz CJDAIJHZTKDLTJ-VABKMULXSA-N -1 1 388.375 3.475 1 0 in-vivo GGAFMM CC(=O)Nc1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c([O-])cc2O)cc1 ZINC000014958393 207032962 /nfs/dbraw/zinc/03/29/62/207032962.db2.gz ILQMLJRCOQFSII-UHFFFAOYSA-N -1 1 386.795 3.352 1 0 GGAFMM COc1ccc([C@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2[O-])cc1 ZINC000017222178 207087723 /nfs/dbraw/zinc/08/77/23/207087723.db2.gz QBIUUJPBCDSNOS-QGZVFWFLSA-N -1 1 394.456 3.377 1 0 GGAFMM O=S(=O)(c1ccc2ccccc2c1)c1ccc2[nH]c(NO)nc(=N[O-])c2c1 ZINC000026268761 207311434 /nfs/dbraw/zinc/31/14/34/207311434.db2.gz VWMDDWRYEBTGBC-UHFFFAOYSA-N -1 1 382.401 3.218 1 0 GGAFMM O=C1CC[C@]2(C(=O)[N-]C(=O)NC2=O)N1c1ccc(Oc2cccc(Cl)c2)cc1 ZINC000028136744 207334319 /nfs/dbraw/zinc/33/43/19/207334319.db2.gz OBJUQGMKRHTFFQ-UHFFFAOYSA-N -1 1 399.790 3.204 1 0 GGAFMM CC[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)[C@@]12C(=O)[N-]C(=O)NC2=O ZINC000028128714 207335492 /nfs/dbraw/zinc/33/54/92/207335492.db2.gz QBWALRVIJDSECI-CYBMUJFWSA-N -1 1 393.399 3.187 1 0 GGAFMM O=S1(=O)N=C(Nc2cccc(F)c2Cl)Nc2c([O-])cc(Cl)cc21 ZINC000028822694 207350020 /nfs/dbraw/zinc/35/00/20/207350020.db2.gz LVXWALKAOMXUDJ-UHFFFAOYSA-N -1 1 376.196 3.420 1 0 GGAFMM COP(=O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[n-]n1)OC ZINC000029336183 207359725 /nfs/dbraw/zinc/35/97/25/207359725.db2.gz CJISZBQNNLJUGW-KRWDZBQOSA-N -1 1 387.380 3.184 1 0 GGAFMM CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)c2c(Cl)n[nH]c21 ZINC000095557909 208232845 /nfs/dbraw/zinc/23/28/45/208232845.db2.gz CSOIHXYBANEEFI-UHFFFAOYSA-N -1 1 381.841 3.424 1 0 GGAFMM O=C1[N-]C(=S)NC1=Cc1cc2cc(-c3ccc4c(c3)COC4=O)ccc2o1 ZINC000101464028 208393771 /nfs/dbraw/zinc/39/37/71/208393771.db2.gz NJEMBJLUIKUGLA-LZYBPNLTSA-N -1 1 376.393 3.115 1 0 GGAFMM CC(C)N1Cc2cc(-c3ccc(/C=C4/NC(=S)[N-]C4=O)s3)ccc2C1=O ZINC000103237716 208421016 /nfs/dbraw/zinc/42/10/16/208421016.db2.gz DYZUYLGBFGXZJT-OVCLIPMQSA-N -1 1 383.498 3.125 1 0 GGAFMM Cc1[n-][nH]c(=O)c1[C@@H]1CC(c2c[nH]c3ccccc32)=NN(c2ccccc2)C1=O ZINC000102944484 136190519 /nfs/dbraw/zinc/19/05/19/136190519.db2.gz YEXUMQAANBDADK-JXFKEZNVSA-N -1 1 385.427 3.047 1 0 GGAFMM Cc1[n-][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)=NN(c2ccccc2)C1=O ZINC000102944489 136190527 /nfs/dbraw/zinc/19/05/27/136190527.db2.gz YEXUMQAANBDADK-UZLBHIALSA-N -1 1 385.427 3.047 1 0 GGAFMM COc1ccc(N2C(=O)NC(=Cc3ccc([O-])c(Br)c3)C2=O)cc1 ZINC000073224285 222268573 /nfs/dbraw/zinc/26/85/73/222268573.db2.gz ZJQUDIDRLKSHAC-ZROIWOOFSA-N -1 1 389.205 3.261 1 0 GGAFMM CCCc1c(COc2ccc(CCc3nnn[n-]3)cc2)ccc(C(C)=O)c1O ZINC000005844327 1449051983 /nfs/dbraw/zinc/05/19/83/1449051983.db2.gz HEPNHAYVEMEOKU-UHFFFAOYSA-N -1 1 380.448 3.425 1 0 GGAFMM Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@@H](c1ccccc1O)SC(=N)N2 ZINC000017222175 210208240 /nfs/dbraw/zinc/20/82/40/210208240.db2.gz UNSFDNVPARPKIO-MRXNPFEDSA-N -1 1 380.429 3.074 1 0 GGAFMM Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@@H](c1ccc(O)cc1)SC(=N)N2 ZINC000017222181 210208067 /nfs/dbraw/zinc/20/80/67/210208067.db2.gz BBTFCDQMNLYHNV-MRXNPFEDSA-N -1 1 380.429 3.074 1 0 GGAFMM CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)NC3CCCCCCC3)[n-]c12 ZINC000095587303 211280533 /nfs/dbraw/zinc/28/05/33/211280533.db2.gz LNFQVOOEFSOUIR-UHFFFAOYSA-N -1 1 391.493 3.155 1 0 GGAFMM O=S(=O)([N-]c1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)cc1 ZINC000095563487 211277075 /nfs/dbraw/zinc/27/70/75/211277075.db2.gz UNODWYJNQAHVAZ-UHFFFAOYSA-N -1 1 383.260 3.434 1 0 GGAFMM Cc1ccc(N2C(=O)O/C(=C\c3ccc([O-])c(Br)c3)C2=O)cn1 ZINC000084634110 211172300 /nfs/dbraw/zinc/17/23/00/211172300.db2.gz XUSSVFVUVAQQQW-AUWJEWJLSA-N -1 1 375.178 3.382 1 0 GGAFMM O=C([O-])c1cc(/C=C/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O ZINC000072125777 211071890 /nfs/dbraw/zinc/07/18/90/211071890.db2.gz UAHMKJJFOGZIDP-SNAWJCMRSA-N -1 1 396.424 3.457 1 0 GGAFMM N[C@@H](Cc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccccc1C(=O)[O-] ZINC000071341829 211047794 /nfs/dbraw/zinc/04/77/94/211047794.db2.gz OJPOKJHIBDWWNX-IBGZPJMESA-N -1 1 376.412 3.266 1 0 GGAFMM Cc1cc(C=CC(=O)[O-])ccc1NC(=O)c1cccc(NC2=NCCCN2)c1 ZINC000029247907 210543685 /nfs/dbraw/zinc/54/36/85/210543685.db2.gz LDHLQPMIUKAPSY-VQHVLOKHSA-N -1 1 378.432 3.106 1 0 GGAFMM Cc1[n-][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)=NN(c2ccccc2)C1=O ZINC000102944490 136190607 /nfs/dbraw/zinc/19/06/07/136190607.db2.gz YEXUMQAANBDADK-OXQOHEQNSA-N -1 1 385.427 3.047 1 0 GGAFMM C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c([O-])c1 ZINC000028566613 221679886 /nfs/dbraw/zinc/67/98/86/221679886.db2.gz YIURYXYTKXDLRJ-UHFFFAOYSA-N -1 1 393.443 3.395 1 0 GGAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388585 571811106 /nfs/dbraw/zinc/81/11/06/571811106.db2.gz STTXIFQWFZDSLB-QGZVFWFLSA-N -1 1 390.443 3.163 1 0 endogenous,in-vitro GGAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388587 574418346 /nfs/dbraw/zinc/41/83/46/574418346.db2.gz STTXIFQWFZDSLB-KRWDZBQOSA-N -1 1 390.443 3.163 1 0 endogenous,in-vitro GGAFMM O=S(=O)([N-]c1ccc2sc(CO)nc2c1)c1ccc(Br)cc1 ZINC000084740094 222321781 /nfs/dbraw/zinc/32/17/81/222321781.db2.gz LKCWZFXZDKCNOI-UHFFFAOYSA-N -1 1 399.291 3.352 1 0 GGAFMM COc1cc([O-])c2c(c1)CCN(c1cccc(C(=O)N3CCCCC3)c1)C2=O ZINC000096938027 536857188 /nfs/dbraw/zinc/85/71/88/536857188.db2.gz BDJUXSUNWGHGSD-UHFFFAOYSA-N -1 1 380.444 3.230 1 0 GGAFMM