smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(=O)[nH]c2c(c1-c1ccc(Cl)cc1)CCCc1ccc([N+](=O)[O-])cc1-2 ZINC000001659546 209334682 /nfs/dbraw/zinc/33/46/82/209334682.db2.gz XZRQCANYFVRNAA-UHFFFAOYSA-N 0 1 391.814 5.043 1 30 GKEFMN C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1/C=C/C1=CC(=O)OC1O ZINC000035967635 209183147 /nfs/dbraw/zinc/18/31/47/209183147.db2.gz YFUNKUDHWJXNSX-QLFVVWFLSA-N 0 1 384.560 5.559 1 30 GKEFMN Cc1csc(NC(=NC2CCCCC2)Nc2cc(C)nc3ccccc32)n1 ZINC000026153500 212157715 /nfs/dbraw/zinc/15/77/15/212157715.db2.gz XVALUKKBZIHILV-UHFFFAOYSA-N 0 1 379.533 5.330 1 30 GKEFMN Cc1cc(NC(=NC2CCCCCCC2)Nc2nccs2)c2ccccc2n1 ZINC000095787424 212153169 /nfs/dbraw/zinc/15/31/69/212153169.db2.gz IGVDAIQOVHTBCQ-UHFFFAOYSA-N 0 1 393.560 5.802 1 30 GKEFMN O=[N+]([O-])c1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)[nH]nc1C(F)(F)F ZINC000038152038 205035875 /nfs/dbraw/zinc/03/58/75/205035875.db2.gz ARFDJSCHMDHMGC-UHFFFAOYSA-N 0 1 393.165 5.041 1 30 GKEFMN CC1C[C@H]2C(=NO)[C@@H](C1)[C@@H](c1ccc(Cl)cc1)N[C@@H]2c1ccc(Cl)cc1 ZINC000049033708 205125303 /nfs/dbraw/zinc/12/53/03/205125303.db2.gz WQMRPCPDTDGHQH-HCLOSCIASA-N 0 1 389.326 5.872 1 30 GKEFMN CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 ZINC000071318956 205280735 /nfs/dbraw/zinc/28/07/35/205280735.db2.gz UELIZAHUQSLFEK-JVSBHGNQSA-N 0 1 389.326 5.798 1 30 GKEFMN CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1cccc(O)c1 ZINC000084671421 205397501 /nfs/dbraw/zinc/39/75/01/205397501.db2.gz CYBMUVJQJDSSPL-WUKNDPDISA-N 0 1 396.527 6.513 1 30 GKEFMN CC1C[C@H]2C(=NO)[C@@H](C1)[C@@H](c1ccc(Cl)cc1)N[C@H]2c1ccc(Cl)cc1 ZINC000169670780 205831883 /nfs/dbraw/zinc/83/18/83/205831883.db2.gz WQMRPCPDTDGHQH-HMFFIGPNSA-N 0 1 389.326 5.872 1 30 GKEFMN CCCCCCCCCCCCCCCCCC[C@@H]([NH3+])CC[P@](=O)([O-])O ZINC000014175772 207013800 /nfs/dbraw/zinc/01/38/00/207013800.db2.gz CAOOOKGAJKEHGA-OAQYLSRUSA-N 0 1 391.577 6.533 1 30 GKEFMN CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(F)cc3)ccc2O1 ZINC000095589615 208236367 /nfs/dbraw/zinc/23/63/67/208236367.db2.gz CULJPUWLFNIKRJ-CUVMYHFPSA-N 0 1 392.470 6.338 1 30 GKEFMN COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccc(Cl)cc2)c(OC)c1 ZINC000049808317 222003260 /nfs/dbraw/zinc/00/32/60/222003260.db2.gz YXQFMWMNCPMDLP-MUKQYHNNSA-N 0 1 379.239 5.082 1 30 GKEFMN CCCCCCCCCCCCCCCC[P@](=O)([O-])OCC[N+](C)(C)C ZINC000073371580 222270535 /nfs/dbraw/zinc/27/05/35/222270535.db2.gz HQOKCCMTRLZZBE-UHFFFAOYSA-O 0 1 392.585 6.376 1 30 GKEFMN N#Cc1ccc2[nH]c(-c3ccc4nc(-c5cccc6ccccc65)[nH]c4c3)nc2c1 ZINC000013652026 210076470 /nfs/dbraw/zinc/07/64/70/210076470.db2.gz XSEINBNNPFKLJV-UHFFFAOYSA-N 0 1 385.430 5.798 1 30 GKEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O ZINC000085544997 291143293 /nfs/dbraw/zinc/14/32/93/291143293.db2.gz WUXSKPQNLRGYCH-BYGPWDBASA-N 0 1 397.647 6.288 1 30 biogenic,in-vitro GKEFMN CCc1cc(NC(=NC2CCCCC2)Nc2nccs2)c2ccccc2n1 ZINC000029568977 212158461 /nfs/dbraw/zinc/15/84/61/212158461.db2.gz AOJYZUCNDCIVNW-UHFFFAOYSA-N 0 1 379.533 5.466 1 30 GKEFMN C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000029242277 212109724 /nfs/dbraw/zinc/10/97/24/212109724.db2.gz VYPHLXZNERUNGJ-UHFFFAOYSA-N 0 1 393.752 5.084 1 30 GKEFMN C(#Cc1ccccc1)CN1CCC(COC(c2ccccc2)c2ccccc2)CC1 ZINC000025996124 209175728 /nfs/dbraw/zinc/17/57/28/209175728.db2.gz SKNKVBFJWGCXGI-UHFFFAOYSA-N 0 1 395.546 5.556 1 30 GKEFMN CCCCCCCCCCCCCC[NH2+][C@H]1CCCC[C@H]1C[P@](=O)([O-])O ZINC000036178382 205008554 /nfs/dbraw/zinc/00/85/54/205008554.db2.gz YNUQWTWRORYOFY-SFTDATJTSA-N 0 1 389.561 6.014 1 30 GKEFMN COc1ccc(Br)cc1/C=C/C(=O)c1ccc2ccccc2c1O ZINC000096923910 211352083 /nfs/dbraw/zinc/35/20/83/211352083.db2.gz NCTUZGOXEVVJAS-JXMROGBWSA-N 0 1 383.241 5.213 1 30 GKEFMN CON=C1[C@@H]2CCC[C@H]1[C@@H](c1cccc(Cl)c1)N[C@H]2c1cccc(Cl)c1 ZINC000071315906 222180655 /nfs/dbraw/zinc/18/06/55/222180655.db2.gz YSWFSKJDEDADNR-JVSBHGNQSA-N 0 1 389.326 5.798 1 30 GKEFMN Clc1ccccc1Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000073224702 222268906 /nfs/dbraw/zinc/26/89/06/222268906.db2.gz BBHNKITVMHYJCV-XKZIYDEJSA-N 0 1 379.872 6.188 1 30 GKEFMN C=C1CCC[C@@H]2[C@](C)(CC3=C(Cl)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C ZINC000073369295 222271594 /nfs/dbraw/zinc/27/15/94/222271594.db2.gz MHDMYMGQUJRUSW-XLIQEIGGSA-N 0 1 376.924 5.350 1 30 GKEFMN Cc1ccccc1-c1cc(N(Cc2cnc[nH]2)Cc2ccccc2)ccc1C#N ZINC000028769589 581092633 /nfs/dbraw/zinc/09/26/33/581092633.db2.gz FQZKZXLGKXKOQT-UHFFFAOYSA-N 0 1 378.479 5.464 1 30 GKEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)C1CCCCC1 ZINC000085545001 291143301 /nfs/dbraw/zinc/14/33/01/291143301.db2.gz WEJZVJWSUUPTEU-NVEHXTNMSA-N 0 1 383.620 5.898 1 30 biogenic,in-vitro GKEFMN C=C1C(=O)C(OC(C)=O)C(=CCCCCCCCCCCCC)C(=O)C1OC ZINC000085602889 291147715 /nfs/dbraw/zinc/14/77/15/291147715.db2.gz WCWZMXGLFXUWAG-UHFFFAOYSA-N 0 1 392.536 5.577 1 30 biogenic,in-vitro GKEFMN CC(C)Cc1cc(NC(=NC(C)(C)C)Nc2nccs2)c2ccccc2n1 ZINC000001842103 209229960 /nfs/dbraw/zinc/22/99/60/209229960.db2.gz OEZLBYGFUZUHJL-UHFFFAOYSA-N 0 1 381.549 5.378 1 30 GKEFMN Cc1nc(-c2c(F)cccc2Cl)[nH]c1-c1ccc(C#Cc2ccccc2)nc1 ZINC000064560829 209134376 /nfs/dbraw/zinc/13/43/76/209134376.db2.gz RBQSBJKAOWZZEB-UHFFFAOYSA-N 0 1 387.845 5.639 1 30 GKEFMN C=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C=C/C3=CC(=O)O[C@@H]3O)[C@@H](C)CC[C@]12C ZINC000040393109 206192863 /nfs/dbraw/zinc/19/28/63/206192863.db2.gz JFXRRRSBGSPRCO-BPFTWIFTSA-N 0 1 384.560 5.870 1 30 GKEFMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)ccc2O1 ZINC000169335169 211635991 /nfs/dbraw/zinc/63/59/91/211635991.db2.gz KYSDPKJHUZCPNH-QPJJXVBHSA-N 0 1 375.251 5.779 1 30 GKEFMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc4ccccc4nc3Cl)ccc2O1 ZINC000095591431 211280014 /nfs/dbraw/zinc/28/00/14/211280014.db2.gz UZKIKYRDSANWHK-VQHVLOKHSA-N 0 1 391.854 5.674 1 30 GKEFMN CCOc1ccc([C@@H]2N[C@H](c3ccc(OCC)cc3)[C@@H](C)C(=NOC)[C@H]2C)cc1 ZINC000073169580 211125895 /nfs/dbraw/zinc/12/58/95/211125895.db2.gz QZGBZHRDCMCFBY-ZWYOGTPXSA-N 0 1 396.531 5.144 1 30 GKEFMN CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000084707687 208097361 /nfs/dbraw/zinc/09/73/61/208097361.db2.gz DAVALOBXVNUNFY-OBGWFSINSA-N 0 1 396.527 6.513 1 30 GKEFMN ON=C1CCCc2cc(-c3nc(-c4ccccc4)[nH]c3-c3ccncc3)ccc21 ZINC000100061196 208371152 /nfs/dbraw/zinc/37/11/52/208371152.db2.gz HAIZQQJAQGXPNW-HFTWOUSFSA-N 0 1 380.451 5.320 1 30 GKEFMN CCC[C@@H]1/C(=N\O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000103544645 520814409 /nfs/dbraw/zinc/81/44/09/520814409.db2.gz WETLHCJOVDJFEY-WFNDJXAESA-N 0 1 391.342 6.262 2 30 GKEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O ZINC000085544994 291143303 /nfs/dbraw/zinc/14/33/03/291143303.db2.gz FBMLSTIGUMNEJF-KJIUSXDCSA-N 0 1 383.620 5.898 1 30 biogenic,in-vitro GKEFMN Cc1cc(NC(=NC2CCC(C)CC2)Nc2nccs2)c2ccccc2n1 ZINC000026167810 209243836 /nfs/dbraw/zinc/24/38/36/209243836.db2.gz KPOXUTOPFVWFCM-UHFFFAOYSA-N 0 1 379.533 5.268 1 30 GKEFMN C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1/C=C/C1=CC(=O)OC1O ZINC000035967637 212110974 /nfs/dbraw/zinc/11/09/74/212110974.db2.gz YFUNKUDHWJXNSX-UYXNQEBISA-N 0 1 384.560 5.559 1 30 GKEFMN CCCCCCCCCCCCCCO[P@](=O)([O-])COCC[N+](C)(C)C ZINC000043382133 205084010 /nfs/dbraw/zinc/08/40/10/205084010.db2.gz JXTMZGSXMNRRLC-UHFFFAOYSA-O 0 1 394.557 5.570 1 30 GKEFMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(N4CCCC4)cc3)ccc2O1 ZINC000084653155 205397694 /nfs/dbraw/zinc/39/76/94/205397694.db2.gz HDHZIOBNFXHYPF-YRNVUSSQSA-N 0 1 375.468 5.073 1 30 GKEFMN CCCC#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2 ZINC000095561958 206217359 /nfs/dbraw/zinc/21/73/59/206217359.db2.gz RSTJJQONPRJAIE-UHFFFAOYSA-N 0 1 398.550 5.274 1 30 GKEFMN C=CCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 ZINC000013814364 206247701 /nfs/dbraw/zinc/24/77/01/206247701.db2.gz FLCINJYFGQFRNS-UHFFFAOYSA-N 0 1 388.555 5.252 1 30 GKEFMN COc1ccc([C@@H]2CC(c3ccccc3)=NC(C)=C2C(=O)SC(C)(C)C)cc1 ZINC000169322831 211634927 /nfs/dbraw/zinc/63/49/27/211634927.db2.gz RGSQYERELHRACU-FQEVSTJZSA-N 0 1 393.552 5.755 1 30 GKEFMN N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1 ZINC000084671611 211173073 /nfs/dbraw/zinc/17/30/73/211173073.db2.gz GAHCTGQCJXQYNK-UHFFFAOYSA-N 0 1 395.344 5.384 1 30 in-vitro GKEFMN C=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C=C/C3=CC(=O)O[C@H]3O)[C@@H](C)CC[C@]12C ZINC000040393110 209092777 /nfs/dbraw/zinc/09/27/77/209092777.db2.gz JFXRRRSBGSPRCO-CTTDZDSPSA-N 0 1 384.560 5.870 1 30 GKEFMN Clc1ccc(Oc2ccc(C=NN=c3[nH]c4ccccc4s3)cc2)cc1 ZINC000073224953 222268513 /nfs/dbraw/zinc/26/85/13/222268513.db2.gz JOKIPZMKVOKKTO-XKZIYDEJSA-N 0 1 379.872 6.188 1 30 GKEFMN Clc1ccc(Oc2ccc(C=[NH+][N-]c3nc4ccccc4s3)cc2)cc1 ZINC000073224953 222268515 /nfs/dbraw/zinc/26/85/15/222268515.db2.gz JOKIPZMKVOKKTO-XKZIYDEJSA-N 0 1 379.872 6.188 1 30 GKEFMN CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(C)cc1 ZINC000084714019 222321075 /nfs/dbraw/zinc/32/10/75/222321075.db2.gz ODEBGSSANKBLFU-VHEBQXMUSA-N 0 1 394.555 7.116 1 30 GKEFMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(Br)cc3)ccc2O1 ZINC000084706778 222321970 /nfs/dbraw/zinc/32/19/70/222321970.db2.gz KFUSNEIJWGVXLC-WEVVVXLNSA-N 0 1 385.257 5.235 1 30 GKEFMN CCCCCCCCCCCCCCCCO[P@](=O)([O-])OC[N+](C)(C)C ZINC000043531980 717129064 /nfs/dbraw/zinc/12/90/64/717129064.db2.gz UIOZKQAVBVYHCW-UHFFFAOYSA-O 0 1 394.557 6.265 1 30 GKEFMN CC(/C=N/OCCN(C)C)=C\[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C ZINC000013471899 210063520 /nfs/dbraw/zinc/06/35/20/210063520.db2.gz BYMTUWAVHQBKNZ-VODRAILWSA-N 0 1 390.612 5.025 1 30 GKEFMN Cc1cc(NC(=N[C@@H]2CCC[C@@H](C)[C@H]2C)Nc2nccs2)c2ccccc2n1 ZINC000026156994 212157867 /nfs/dbraw/zinc/15/78/67/212157867.db2.gz VOMKUDXPYCVXAU-QGPMSJSTSA-N 0 1 393.560 5.704 1 30 GKEFMN CCCCCCCCCCCCCC[NH2+][C@@H]1CCCC[C@H]1C[P@](=O)([O-])O ZINC000036178379 205008363 /nfs/dbraw/zinc/00/83/63/205008363.db2.gz YNUQWTWRORYOFY-LEWJYISDSA-N 0 1 389.561 6.014 1 30 GKEFMN CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccn3)ccc2O1 ZINC000095591171 211280650 /nfs/dbraw/zinc/28/06/50/211280650.db2.gz INMUBWCGYLQCKK-KMEWNKIWSA-N 0 1 375.468 5.594 1 30 GKEFMN CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(-c4ccccc4)cc3)ccc2O1 ZINC000084707994 211174297 /nfs/dbraw/zinc/17/42/97/211174297.db2.gz DUZPQDSWFASJJX-GXDHUFHOSA-N 0 1 382.459 6.140 1 30 GKEFMN N#Cc1cnc2cc3[nH]cnc3cc2c1Nc1ccc(Cl)cc1Br ZINC000013818529 207001672 /nfs/dbraw/zinc/00/16/72/207001672.db2.gz HPLLRNBZLOBRJZ-UHFFFAOYSA-N 0 1 398.651 5.142 1 30 GKEFMN CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)c(CC=C(C)C)c1O ZINC000028975476 207353591 /nfs/dbraw/zinc/35/35/91/207353591.db2.gz RWWHVUOFLZULHS-NTEUORMPSA-N 0 1 392.495 5.717 1 30 GKEFMN CCN(CC)c1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 ZINC000084710859 222320496 /nfs/dbraw/zinc/32/04/96/222320496.db2.gz XSWUZKYEJCYSRV-UKTHLTGXSA-N 0 1 377.484 5.319 1 30 GKEFMN N#Cc1ccc2[nH]c(-c3ccc4nc(-c5ccc6ccccc6c5)[nH]c4c3)nc2c1 ZINC000013652027 210076265 /nfs/dbraw/zinc/07/62/65/210076265.db2.gz CJBJNKAXULZWBL-UHFFFAOYSA-N 0 1 385.430 5.798 1 30 GKEFMN CCCCCCCCCCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1 ZINC000070451047 291147729 /nfs/dbraw/zinc/14/77/29/291147729.db2.gz SRGFWRMSKPVJOD-UHFFFAOYSA-N 0 1 376.537 5.783 1 30 endogenous,in-man GKEFMN Cc1cc(NC(=N[C@@H]2CCC[C@H](C)[C@H]2C)Nc2nccs2)c2ccccc2n1 ZINC000026157002 209242312 /nfs/dbraw/zinc/24/23/12/209242312.db2.gz VOMKUDXPYCVXAU-YXJHDRRASA-N 0 1 393.560 5.704 1 30 GKEFMN CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)CO ZINC000043462871 205084216 /nfs/dbraw/zinc/08/42/16/205084216.db2.gz ACEIWGYMYXVDAI-QFIPXVFZSA-N 0 1 384.649 5.464 1 30 GKEFMN C=CCCOC(=O)Nc1cc2[nH]c(C3CCCCC3)[nH+]c2cc1N(CC)CC ZINC000066112243 206225334 /nfs/dbraw/zinc/22/53/34/206225334.db2.gz YBZXTUFIYJLTAR-UHFFFAOYSA-N 0 1 384.524 5.581 1 30 GKEFMN C=CCCOC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N(CC)CC ZINC000066112243 206225342 /nfs/dbraw/zinc/22/53/42/206225342.db2.gz YBZXTUFIYJLTAR-UHFFFAOYSA-N 0 1 384.524 5.581 1 30 GKEFMN CC(C)=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O ZINC000014780716 207029330 /nfs/dbraw/zinc/02/93/30/207029330.db2.gz UENVXGIVHQSJHZ-XYOKQWHBSA-N 0 1 392.495 5.717 1 30 biogenic,in-vitro GKEFMN CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccccc1O ZINC000084668974 222319403 /nfs/dbraw/zinc/31/94/03/222319403.db2.gz LTPZCBTXNMAZCA-ISLYRVAYSA-N 0 1 396.527 6.513 1 30 GKEFMN CCN(CC)C(=S)SC/C(=N/c1ccc(C)cc1)Nc1ccc(C)cc1 ZINC000001846885 209341148 /nfs/dbraw/zinc/34/11/48/209341148.db2.gz FWLCYOBOLHJMCL-UHFFFAOYSA-N 0 1 385.602 5.805 1 30 GKEFMN Cc1nc(NC(=NC2CCCCC2)Nc2cc(C)nc3ccccc32)sc1C ZINC000029570336 212157419 /nfs/dbraw/zinc/15/74/19/212157419.db2.gz VRDSDSOADAUDMD-UHFFFAOYSA-N 0 1 393.560 5.638 1 30 GKEFMN Fc1ccc(Nc2ncnc3ccc(C#CCN4CCCCC4)cc32)cc1Cl ZINC000028951156 209179288 /nfs/dbraw/zinc/17/92/88/209179288.db2.gz VVYBHXQAVZOHKY-UHFFFAOYSA-N 0 1 394.881 5.003 1 30 GKEFMN Cc1cc(NC(=N[C@@H]2CCC[C@@H](C)[C@@H]2C)Nc2nccs2)c2ccccc2n1 ZINC000033865796 203836858 /nfs/dbraw/zinc/83/68/58/203836858.db2.gz VOMKUDXPYCVXAU-UWWQBHOKSA-N 0 1 393.560 5.514 1 30 GKEFMN CCCCCCCCCCCCCC[NH2+][C@@H]1CCCC[C@@H]1C[P@](=O)([O-])O ZINC000036178373 205008718 /nfs/dbraw/zinc/00/87/18/205008718.db2.gz YNUQWTWRORYOFY-NHCUHLMSSA-N 0 1 389.561 6.014 1 30 GKEFMN CCCCCCCCCCCCCCO[P@](=O)([O-])NCC[N+](C)(C)C ZINC000044388252 205084579 /nfs/dbraw/zinc/08/45/79/205084579.db2.gz IAVRAGPLBHHZPL-UHFFFAOYSA-O 0 1 379.546 5.100 1 30 GKEFMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000071316577 205281379 /nfs/dbraw/zinc/28/13/79/205281379.db2.gz FYJOYMMHBVEMQO-JOCHJYFZSA-N 0 1 391.511 5.353 1 30 GKEFMN CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(C#N)cc3)ccc2O1 ZINC000095588866 208237413 /nfs/dbraw/zinc/23/74/13/208237413.db2.gz WPCHUQQXZNPYIU-LEYIMRRPSA-N 0 1 399.490 6.071 1 30 GKEFMN COc1cc(O)c(C(=O)/C=C/C=C(\Cl)c2ccccc2Cl)c(OC)c1 ZINC000049803700 222002830 /nfs/dbraw/zinc/00/28/30/222002830.db2.gz BHQGQOGLFLIOEC-PLDLVWSBSA-N 0 1 379.239 5.082 1 30 GKEFMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CC(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000071316578 222179934 /nfs/dbraw/zinc/17/99/34/222179934.db2.gz FYJOYMMHBVEMQO-QFIPXVFZSA-N 0 1 391.511 5.353 1 30 GKEFMN CCC[C@H]1/C(=N\O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000103544638 521197163 /nfs/dbraw/zinc/19/71/63/521197163.db2.gz WETLHCJOVDJFEY-QSGMLLPESA-N 0 1 391.342 6.262 2 30 GKEFMN CCCCCCCCCCCCCCO[P@](=O)([O-])CCC[N+](C)(C)C ZINC000044406768 717129398 /nfs/dbraw/zinc/12/93/98/717129398.db2.gz MQHQHRYQFAGZLP-UHFFFAOYSA-O 0 1 378.558 5.986 1 30 GKEFMN CCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)CCCCCCCC ZINC000299857082 717181822 /nfs/dbraw/zinc/18/18/22/717181822.db2.gz CJTNDIQALZLHGN-UHFFFAOYSA-O 0 1 394.557 5.917 1 30 GKEFMN CC1=C2C[C@@]34C[N@@H+]5C[C@@]56CCC[C@H]6CC#CC[C@]35CCC[C@H]4C[C@@H](C)[C@]25CC1 ZINC000085548163 291145958 /nfs/dbraw/zinc/14/59/58/291145958.db2.gz JOEZJAIALYZALF-ITNZUFPXSA-N 0 1 375.600 5.951 1 30 biogenic,in-vitro GKEFMN CCC[C@@H]1/C(=N\O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 ZINC000004478263 204047354 /nfs/dbraw/zinc/04/73/54/204047354.db2.gz WETLHCJOVDJFEY-UNVHVKCHSA-N 0 1 391.342 6.262 2 30 GKEFMN CCCCCCCCCc1ccc([C@H]2CC[C@H](CC[P@](=O)([O-])O)[NH2+]2)cc1 ZINC000036178336 205008495 /nfs/dbraw/zinc/00/84/95/205008495.db2.gz IILANYBHYYNGJK-NHCUHLMSSA-N 0 1 381.497 5.341 1 30 GKEFMN Cc1ccc2nc(C)cc(NC(=NC3CCCCC3)Nc3nccs3)c2c1 ZINC000029570395 206303893 /nfs/dbraw/zinc/30/38/93/206303893.db2.gz BJWOZINCPBINPD-UHFFFAOYSA-N 0 1 379.533 5.521 1 30 GKEFMN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(F)cc3)ccc2O1 ZINC000095589616 211280504 /nfs/dbraw/zinc/28/05/04/211280504.db2.gz CULJPUWLFNIKRJ-ZQDAFOGCSA-N 0 1 392.470 6.338 1 30 GKEFMN CCc1cccc(N(C)C(=N)Nc2cc(Cl)cc(C(F)(F)F)c2Cl)c1 ZINC000027427907 207325670 /nfs/dbraw/zinc/32/56/70/207325670.db2.gz CIGRDHMRYUGRPO-UHFFFAOYSA-N 0 1 390.236 5.657 1 30 GKEFMN COc1ccc2nc(NN=Cc3ccc(Oc4ccccc4)cc3)sc2c1 ZINC000073240234 222269222 /nfs/dbraw/zinc/26/92/22/222269222.db2.gz VLVKGPWGOUGZLI-HMAPJEAMSA-N 0 1 375.453 5.543 1 30 GKEFMN COc1ccc2nc([N-][NH+]=Cc3ccc(Oc4ccccc4)cc3)sc2c1 ZINC000073240234 222269227 /nfs/dbraw/zinc/26/92/27/222269227.db2.gz VLVKGPWGOUGZLI-HMAPJEAMSA-N 0 1 375.453 5.543 1 30 GKEFMN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(C#N)cc3)ccc2O1 ZINC000095588867 222357948 /nfs/dbraw/zinc/35/79/48/222357948.db2.gz WPCHUQQXZNPYIU-QSWPLXARSA-N 0 1 399.490 6.071 1 30 GKEFMN CCC[C@H]1/C(=N\O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 ZINC000004478262 570376866 /nfs/dbraw/zinc/37/68/66/570376866.db2.gz WETLHCJOVDJFEY-DDRSWZFFSA-N 0 1 391.342 6.262 2 30 GKEFMN CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000043285326 717128992 /nfs/dbraw/zinc/12/89/92/717128992.db2.gz YYOKQCIRJQDCHU-UHFFFAOYSA-O 0 1 392.541 5.671 1 30 GKEFMN