smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12 ZINC000084154672 291318620 /nfs/dbraw/zinc/31/86/20/291318620.db2.gz JIEVJXRUYDZFTD-KRQUWSKQSA-N 0 0 448.468 1.945 1 30 biogenic,in-vitro IDEFRN C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@@H](CC3=O)OCC(C)(C)[C@H]1COC(C)=O ZINC000085531856 291319224 /nfs/dbraw/zinc/31/92/24/291319224.db2.gz KCAWCJDWFBOLJA-OEJLFUIRSA-N 0 0 448.512 1.625 1 30 biogenic,in-vitro IDEFRN C=C1[C@H]2C[C@]3([C@H]1O)[C@@H](OC(C)=O)C[C@@H]1C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H]3[C@@H](O)C2 ZINC000095909326 291319347 /nfs/dbraw/zinc/31/93/47/291319347.db2.gz ANHTZMFCSOVNFY-MZAUJBAOSA-N 0 0 436.545 1.971 1 30 biogenic,in-vitro IDEFRN CC1(C)CC[C@@H](O)[C@@]2(CO)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1 ZINC000085542237 291321179 /nfs/dbraw/zinc/32/11/79/291321179.db2.gz ALABFKZEVYHXOV-HPLKUZNISA-N 0 0 446.540 1.876 1 30 biogenic,in-vitro IDEFRN CCSC1=C[C@]2(O)N(CCc3ccc(OC)c(OC)c3)C(=O)C[C@@]2(C(=O)OC)CC1=O ZINC000001863630 562925172 /nfs/dbraw/zinc/92/51/72/562925172.db2.gz SVESEITYASXFEY-FGZHOGPDSA-N 0 0 449.525 1.936 1 30 IDEFRN CN(C)S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1 ZINC000003820553 562938776 /nfs/dbraw/zinc/93/87/76/562938776.db2.gz YLYMDJMYRSEUOA-SJORKVTESA-N 0 0 432.587 1.055 1 30 IDEFRN CC(C)(C)NNC(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)=C1C=CCS1(=O)=O ZINC000005837208 562944992 /nfs/dbraw/zinc/94/49/92/562944992.db2.gz JRLARNMLECNTMH-XEUWRUEYSA-N 0 0 449.916 1.730 1 30 IDEFRN CC(C)(C)NNC(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)=C1C=CCS1(=O)=O ZINC000005837213 562945005 /nfs/dbraw/zinc/94/50/05/562945005.db2.gz JRLARNMLECNTMH-WWJNESCJSA-N 0 0 449.916 1.730 1 30 IDEFRN NS(=O)(=O)c1ccc(NN=C2c3cc(I)ccc3NC2=O)cc1 ZINC000013470445 562987770 /nfs/dbraw/zinc/98/77/70/562987770.db2.gz VRRFNXAZWIOJGC-UHFFFAOYSA-N 0 0 442.238 1.707 1 30 IDEFRN O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1 ZINC000013472422 562988060 /nfs/dbraw/zinc/98/80/60/562988060.db2.gz YVCNODGIYPOYBD-GOSISDBHSA-N 0 0 427.442 1.285 1 30 IDEFRN COCCCOc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@@H]2C(=O)NO)cc1 ZINC000013472388 562988087 /nfs/dbraw/zinc/98/80/87/562988087.db2.gz BCBGVNGLPUKOFN-LJQANCHMSA-N 0 0 435.502 1.305 1 30 IDEFRN CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)C(=O)/C(=C1/C(=O)Nc2ccc(Cl)cc21)C3 ZINC000013740601 563003158 /nfs/dbraw/zinc/00/31/58/563003158.db2.gz CAPXIQOXHRNLJP-RBNQXFGJSA-N 0 0 426.812 1.758 1 30 IDEFRN C#Cc1cncc([C@H](CC(=O)[O-])NC(=O)[C@@H]2CCCN(C(=O)CCC3CC[NH2+]CC3)C2)c1 ZINC000013803241 563008132 /nfs/dbraw/zinc/00/81/32/563008132.db2.gz TZYPGXPOZINIRX-CTNGQTDRSA-N 0 0 440.544 1.713 1 30 IDEFRN CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1 ZINC000013840087 563012267 /nfs/dbraw/zinc/01/22/67/563012267.db2.gz FJMFYVOMLSWPCY-LBPRGKRZSA-N 0 0 436.446 1.638 1 30 IDEFRN CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1 ZINC000013863163 563013308 /nfs/dbraw/zinc/01/33/08/563013308.db2.gz CPEORQKSEZUEEA-LBPRGKRZSA-N 0 0 436.446 1.638 1 30 IDEFRN CCOC(=O)[C@@H](CC#Cc1ccc(C#CC[C@H](NC(C)=O)C(=O)OCC)cc1)NC(C)=O ZINC000017249155 563021820 /nfs/dbraw/zinc/02/18/20/563021820.db2.gz SEVRMINZSVYOHF-SZPZYZBQSA-N 0 0 440.496 1.305 1 30 IDEFRN CC(=O)O[C@@H](CC#CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)Cn1ccnc1[N+](=O)[O-] ZINC000026575921 563033662 /nfs/dbraw/zinc/03/36/62/563033662.db2.gz CMTNBQAMBDLWQB-HNNXBMFYSA-N 0 0 436.402 1.499 1 30 IDEFRN COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)C[C@H]2C(=O)NO)cc1 ZINC000026639999 563034385 /nfs/dbraw/zinc/03/43/85/563034385.db2.gz KPJZJSWNHXZALM-SFHVURJKSA-N 0 0 433.486 1.106 1 30 IDEFRN Clc1cccc2c1[C@H](CN=NC1=NCCN1)c1ccccc1[C@H]2CN=NC1=NCCN1 ZINC000027560754 563044224 /nfs/dbraw/zinc/04/42/24/563044224.db2.gz XBOZQRXYZMKENE-PBJCFXAKSA-N 0 0 434.935 1.986 1 30 IDEFRN Cc1cc2c(cc1C)[C@@H](CN=NC1=NCCN1)c1ccccc1[C@H]2CN=NC1=NCCN1 ZINC000027563426 563044410 /nfs/dbraw/zinc/04/44/10/563044410.db2.gz SALIGDPRYOZTLK-ZCMAYGHJSA-N 0 0 428.544 1.950 1 30 IDEFRN CNC(=O)OCc1c2c(n3c1[C@H](OC(C)=O)CC3)C(=O)C(Br)=C(N)C2=O ZINC000027999750 563049161 /nfs/dbraw/zinc/04/91/61/563049161.db2.gz GHVPSTYWFIZNOJ-MRVPVSSYSA-N 0 0 426.223 1.296 1 30 IDEFRN Cc1ccc(C)c(COc2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)c1 ZINC000028367163 563053705 /nfs/dbraw/zinc/05/37/05/563053705.db2.gz NXFDHNJDXVCAMS-TZIWHRDSSA-N 0 0 435.498 1.682 1 30 IDEFRN CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC[C@H]1[NH2+]C1CC1 ZINC000028708590 563062281 /nfs/dbraw/zinc/06/22/81/563062281.db2.gz AWLSRFXWNVGMOM-GUTJXLKISA-N 0 0 429.452 1.902 1 30 IDEFRN C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccccc2)cc1OC ZINC000029127265 563074830 /nfs/dbraw/zinc/07/48/30/563074830.db2.gz JGDKWEOBOJWPNR-NRFANRHFSA-N 0 0 445.541 1.503 1 30 IDEFRN CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCC)CC2)cc1 ZINC000034801894 563087501 /nfs/dbraw/zinc/08/75/01/563087501.db2.gz MTSOZTJGECJILJ-UHFFFAOYSA-N 0 0 436.530 1.777 1 30 IDEFRN O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000036287426 563092555 /nfs/dbraw/zinc/09/25/55/563092555.db2.gz JLPUIHKUXSGYKB-VQIMIIECSA-N 0 0 431.470 1.674 1 30 IDEFRN CCC#CCOc1ccc(CCNC(=O)[C@H](CCSC)NS(C)(=O)=O)cc1OC ZINC000038309764 563097441 /nfs/dbraw/zinc/09/74/41/563097441.db2.gz OCSNZRRQYGTMPG-KRWDZBQOSA-N 0 0 442.603 1.817 1 30 IDEFRN C[C@H]1C/C=C/CCC=CC(=O)Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(O)c2C(=O)O1 ZINC000040877451 563109481 /nfs/dbraw/zinc/10/94/81/563109481.db2.gz CNLXHVSPNBJADX-DYOIIYMWSA-N 0 0 448.468 1.163 1 30 IDEFRN Cc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)cc1 ZINC000040916359 563111425 /nfs/dbraw/zinc/11/14/25/563111425.db2.gz BRWZXIPPIFPNMR-OBDSOFCSSA-N 0 0 447.535 1.946 1 30 IDEFRN Cn1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)ccc2n1 ZINC000043018954 563117000 /nfs/dbraw/zinc/11/70/00/563117000.db2.gz WAWVQXZLZWMYRE-IBGZPJMESA-N 0 0 436.520 1.415 1 30 IDEFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4cnn(C)c4c3)NC(=O)NC1=O)C2 ZINC000064559040 563155930 /nfs/dbraw/zinc/15/59/30/563155930.db2.gz XMCBWYSBKLBUDX-HSZRJFAPSA-N 0 0 429.436 1.168 1 30 IDEFRN CC(C)[C@H](C(=O)NO)N(CCN1CCOCC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000073142177 563169054 /nfs/dbraw/zinc/16/90/54/563169054.db2.gz WHSJFJHSWYAKDM-HXUWFJFHSA-N 0 0 435.546 1.693 1 30 IDEFRN N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000073257969 563171402 /nfs/dbraw/zinc/17/14/02/563171402.db2.gz BNYLDSTYMGXKHZ-VUZLNAKASA-N 0 0 426.349 1.073 1 30 IDEFRN C=CCCOc1cc2c(c(OCCC=C)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000084596713 563174125 /nfs/dbraw/zinc/17/41/25/563174125.db2.gz QEFASZFXIMJBFY-VKUPYFBZSA-N 0 0 436.457 1.298 1 30 IDEFRN C/C(=N\O[C@H]1CCN(C(N)=O)C1)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1 ZINC000096170323 563195605 /nfs/dbraw/zinc/19/56/05/563195605.db2.gz FCIFIOGKPYTECU-LWABSXGCSA-N 0 0 449.450 1.851 1 30 IDEFRN COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cc(F)cnc3Cl)NC(=O)NC1=O)C2 ZINC000096173608 563195994 /nfs/dbraw/zinc/19/59/94/563195994.db2.gz AOMGOKVXKMSVSB-HXUWFJFHSA-N 0 0 446.797 1.608 1 30 IDEFRN NC(=[NH2+])NCCc1cc(O)ccc1-c1oc2cc([O-])cc(OCCCO)c2c(=O)c1O ZINC000085569492 291326870 /nfs/dbraw/zinc/32/68/70/291326870.db2.gz VIGZJCXYSJAVQN-UHFFFAOYSA-N 0 0 429.429 1.154 1 30 biogenic,in-vitro IDEFRN Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1 ZINC000003820645 562938772 /nfs/dbraw/zinc/93/87/72/562938772.db2.gz XQUSEXYSIGIEBX-VQIMIIECSA-N 0 0 438.477 1.733 1 30 IDEFRN CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1 ZINC000003820648 562938790 /nfs/dbraw/zinc/93/87/90/562938790.db2.gz XXUCOZXCPFTGGY-YLJYHZDGSA-N 0 0 434.514 1.847 1 30 IDEFRN Cc1cc(C)cc(C(=O)Nc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)c1 ZINC000013518177 562991113 /nfs/dbraw/zinc/99/11/13/562991113.db2.gz 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1 30 IDEFRN CSCC[C@H](NC(=O)[C@H](CCCNC(=O)[C@@H]([NH3+])CS)Cc1ccccc1)C(=O)[O-] ZINC000026665449 563035176 /nfs/dbraw/zinc/03/51/76/563035176.db2.gz UMMFUJAKLTXUKT-IKGGRYGDSA-N 0 0 441.619 1.321 1 30 IDEFRN O=C(CCCSC[C@H](NC(=O)c1cc(=O)cco1)C(=O)NCc1ccccc1)NO ZINC000026750562 563036617 /nfs/dbraw/zinc/03/66/17/563036617.db2.gz GXPCGNJHFWDOEN-INIZCTEOSA-N 0 0 433.486 1.073 1 30 IDEFRN COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(CC3CC3)n2)[C@@H]1O ZINC000027215240 563041114 /nfs/dbraw/zinc/04/11/14/563041114.db2.gz JFAFMDFRJTZHJZ-RTWAWAEBSA-N 0 0 426.473 1.463 1 30 IDEFRN COCC1(COC)Oc2ccc([N+](=O)[O-])cc2[C@@H](NC(=NC#N)c2cccnc2)[C@@H]1O ZINC000027215717 563041147 /nfs/dbraw/zinc/04/11/47/563041147.db2.gz WHXPJHVNIGEDGQ-MSOLQXFVSA-N 0 0 427.417 1.333 1 30 IDEFRN CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](S(=O)(=O)c3ccccc3)S(=O)(=O)[C@@H]12 ZINC000027320173 563041576 /nfs/dbraw/zinc/04/15/76/563041576.db2.gz GOCFVCKWBRGJLZ-WBAXXEDZSA-N 0 0 441.527 1.287 1 30 IDEFRN 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