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@@H]1CCC[C@H](N[C@H](C(=O)NC2CC2)c2ccccc2)[C@@H]1C ZINC000082070149 192353259 /nfs/dbraw/zinc/35/32/59/192353259.db2.gz XSXAFQOMDFGVJG-KNCCTNLNSA-N 0 3 300.446 4.261 50 30 DIEAHN N#CCC[C@@H](NC1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000090665761 332092474 /nfs/dbraw/zinc/09/24/74/332092474.db2.gz BNLGXXZDVSNCKT-OAQYLSRUSA-N 0 3 319.452 4.290 50 30 DIEAHN C=CCOc1ccc(CN[C@H](C)c2ccncc2)cc1Cl ZINC000066969823 519036187 /nfs/dbraw/zinc/03/61/87/519036187.db2.gz DOQLXPRYDUAVOZ-CYBMUJFWSA-N 0 3 302.805 4.151 50 30 DIEAHN Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1 ZINC000002709859 524305696 /nfs/dbraw/zinc/30/56/96/524305696.db2.gz UTRDNYXWSOEGSI-CYBMUJFWSA-N 0 3 310.378 4.007 50 30 DIEAHN CCCN(CC#C[C@](O)(c1ccccc1)C1CCCC1)CCC ZINC000002478652 563621644 /nfs/dbraw/zinc/62/16/44/563621644.db2.gz LIYWBCKTLZOEHC-NRFANRHFSA-N 0 3 313.485 4.190 50 30 DIEAHN C=CCCCCCCCCC(=O)/N=C1/NC(=O)C(C(C)C)S1 ZINC000005499821 563622879 /nfs/dbraw/zinc/62/28/79/563622879.db2.gz FIWJUNMEZZYPRF-HNNXBMFYSA-N 0 3 324.490 4.063 50 30 DIEAHN C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C ZINC000015938879 563693559 /nfs/dbraw/zinc/69/35/59/563693559.db2.gz IDGPQMVIEZTKQS-OTNPHJDUSA-N 0 3 307.437 4.406 50 30 DIEAHN N#Cc1ccc(CN2CCC(CCc3ccc(O)cc3)CC2)cc1 ZINC000012918384 563853959 /nfs/dbraw/zinc/85/39/59/563853959.db2.gz KKYZMHPRMMJZOL-UHFFFAOYSA-N 0 3 320.436 4.109 50 30 DIEAHN CC(C)=C[C@@H]1[C@@H](C(=O)C(C#N)c2nc3ccccc3o2)C1(C)C ZINC000239366868 563879935 /nfs/dbraw/zinc/87/99/35/563879935.db2.gz AGINNEDFWGIGPB-ZENOOKHLSA-N 0 3 308.381 4.242 50 30 DIEAHN N#Cc1c(CN2CCC[C@@]3(CC=CCC3)C2)cn2ccccc12 ZINC000170626887 563908815 /nfs/dbraw/zinc/90/88/15/563908815.db2.gz KDCFRCHMXDPMNE-FQEVSTJZSA-N 0 3 305.425 4.133 50 30 DIEAHN N#C[C@@H]1CCC[C@@H](N[C@H]2CCc3cc(Br)ccc32)C1 ZINC000253369505 563924852 /nfs/dbraw/zinc/92/48/52/563924852.db2.gz DGKMEQLSBINKFE-XFJVYGCCSA-N 0 3 319.246 4.108 50 30 DIEAHN CN(CCCC1(C#N)CCOCC1)Cc1ccc(F)c(Cl)c1 ZINC000225629127 563938216 /nfs/dbraw/zinc/93/82/16/563938216.db2.gz LHMMQVWXMDDWJC-UHFFFAOYSA-N 0 3 324.827 4.011 50 30 DIEAHN C=CCN(CC=C)CCOc1c(C)cc(Br)cc1C ZINC000020272717 182202336 /nfs/dbraw/zinc/20/23/36/182202336.db2.gz KXVCHYIKBMKQBU-UHFFFAOYSA-N 0 3 324.262 4.119 50 30 DIEAHN C=CCN(CC=C)CCOc1c(C)cc(C)cc1Br ZINC000020272778 182202803 /nfs/dbraw/zinc/20/28/03/182202803.db2.gz LEHOQYLAJCDAHQ-UHFFFAOYSA-N 0 3 324.262 4.119 50 30 DIEAHN C[C@H](CC(=O)C(C#N)c1nc2ccccc2o1)c1ccccc1F ZINC000071862771 256543738 /nfs/dbraw/zinc/54/37/38/256543738.db2.gz WTXYLNXXCVYMOY-OCCSQVGLSA-N 0 3 322.339 4.337 50 30 DIEAHN CN(C)CCOc1ccccc1-c1ccc(C(C)(C)C#N)cc1 ZINC000426525782 257247442 /nfs/dbraw/zinc/24/74/42/257247442.db2.gz BRJNLUQBRULNHL-UHFFFAOYSA-N 0 3 308.425 4.095 50 30 DIEAHN C=CCC[C@@H](O)CN(Cc1ccc(C)s1)Cc1ccccc1 ZINC000036101170 518719621 /nfs/dbraw/zinc/71/96/21/518719621.db2.gz VPONCARDUQUKJQ-GOSISDBHSA-N 0 3 315.482 4.386 50 30 DIEAHN N#CC(C(=O)c1cccc(Oc2ccccc2)c1)c1ccccn1 ZINC000006831149 526509186 /nfs/dbraw/zinc/50/91/86/526509186.db2.gz IDYCRHXXEFVCCM-SFHVURJKSA-N 0 3 314.344 4.364 50 30 DIEAHN Cc1c(CN[C@@H](c2ccccc2)C2CCCC2)cc(C#N)n1C ZINC000127011420 563352902 /nfs/dbraw/zinc/35/29/02/563352902.db2.gz PKVYZUWLZMGCJO-FQEVSTJZSA-N 0 3 307.441 4.226 50 30 DIEAHN C[C@@H](CC(=O)C(C#N)c1nc2ccccc2o1)c1ccccc1F ZINC000071862768 563464794 /nfs/dbraw/zinc/46/47/94/563464794.db2.gz WTXYLNXXCVYMOY-GXTWGEPZSA-N 0 3 322.339 4.337 50 30 DIEAHN C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C ZINC000015938875 563693605 /nfs/dbraw/zinc/69/36/05/563693605.db2.gz IDGPQMVIEZTKQS-DBOLQNLKSA-N 0 3 307.437 4.406 50 30 DIEAHN CN(Cc1cccc(C#N)c1)Cc1ccc(Cl)c2cccnc12 ZINC000052580238 563789094 /nfs/dbraw/zinc/78/90/94/563789094.db2.gz SEDOICOAIPYHHZ-UHFFFAOYSA-N 0 3 321.811 4.392 50 30 DIEAHN N#CCCCOc1cccc(CN2CCC[C@H]2c2ccc[nH]2)c1 ZINC000095430507 563931563 /nfs/dbraw/zinc/93/15/63/563931563.db2.gz GKLNEHZBVVYYIZ-IBGZPJMESA-N 0 3 309.413 4.034 50 30 DIEAHN C[C@@H](NCc1ccc(OC(F)F)c(F)c1)c1cccc(C#N)c1 ZINC000095437400 185365325 /nfs/dbraw/zinc/36/53/25/185365325.db2.gz DANVETYDWUZMHA-LLVKDONJSA-N 0 3 320.314 4.150 50 30 DIEAHN N#CC(Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000057523379 184040745 /nfs/dbraw/zinc/04/07/45/184040745.db2.gz FIYJPBGYAOWJKB-JTQLQIEISA-N 0 3 324.327 4.088 50 30 DIEAHN N#CC(Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000057523384 184040865 /nfs/dbraw/zinc/04/08/65/184040865.db2.gz FIYJPBGYAOWJKB-SNVBAGLBSA-N 0 3 324.327 4.088 50 30 DIEAHN C=CCOc1c(Cl)cc(CNCc2cccs2)cc1OC ZINC000002178128 257262607 /nfs/dbraw/zinc/26/26/07/257262607.db2.gz PHLMSBNPAGLJAE-UHFFFAOYSA-N 0 3 323.845 4.265 50 30 DIEAHN C=CC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N(CC)CC ZINC000328597226 257265420 /nfs/dbraw/zinc/26/54/20/257265420.db2.gz GALJEICHHPZJPO-CQSZACIVSA-N 0 3 314.351 4.231 50 30 DIEAHN N#CC(C(=O)CCc1cccc(Cl)c1Cl)c1ccccn1 ZINC000049458268 526490598 /nfs/dbraw/zinc/49/05/98/526490598.db2.gz JTMQPVBWSPREJV-GFCCVEGCSA-N 0 3 319.191 4.197 50 30 DIEAHN N#CC(C(=O)c1cccc(Oc2ccccc2)c1)c1ccccn1 ZINC000006831150 526493858 /nfs/dbraw/zinc/49/38/58/526493858.db2.gz IDYCRHXXEFVCCM-GOSISDBHSA-N 0 3 314.344 4.364 50 30 DIEAHN N#CC(c1ccsc1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385459 563814727 /nfs/dbraw/zinc/81/47/27/563814727.db2.gz GARJBAYFPJBDRD-SECBINFHSA-N 0 3 302.708 4.471 50 30 DIEAHN Cc1ccc([C@@H]2C[C@@H]2C(=O)C(C#N)c2nc3ccccc3o2)s1 ZINC000241653326 563880845 /nfs/dbraw/zinc/88/08/45/563880845.db2.gz PUFTYEUHILNDJN-AGIUHOORSA-N 0 3 322.389 4.178 50 30 DIEAHN N#CC(C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1 ZINC000054430062 563913834 /nfs/dbraw/zinc/91/38/34/563913834.db2.gz PWGYRGCKZXXJDU-CQSZACIVSA-N 0 3 320.314 4.023 50 30 DIEAHN CCOc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)cc1 ZINC000012992702 563929059 /nfs/dbraw/zinc/92/90/59/563929059.db2.gz BFRXASKWRLJOIO-FQEVSTJZSA-N 0 3 306.409 4.294 50 30 DIEAHN C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C ZINC000004176889 181082159 /nfs/dbraw/zinc/08/21/59/181082159.db2.gz IDGPQMVIEZTKQS-LRGNLBRXSA-N 0 3 307.437 4.406 50 30 DIEAHN CC(C)=C[C@@H]1[C@@H](C(=O)C(C#N)c2nc3ccccc3o2)C1(C)C ZINC000041541981 519443239 /nfs/dbraw/zinc/44/32/39/519443239.db2.gz AGINNEDFWGIGPB-IOASZLSFSA-N 0 3 308.381 4.242 50 30 DIEAHN N#CC(C(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000078979050 526490260 /nfs/dbraw/zinc/49/02/60/526490260.db2.gz VOKQJCGDZMITLC-GFCCVEGCSA-N 0 3 319.191 4.197 50 30 DIEAHN N#Cc1ccc(CN2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000013985505 563536407 /nfs/dbraw/zinc/53/64/07/563536407.db2.gz LWSQUDUNSIPLHB-UHFFFAOYSA-N 0 3 317.392 4.079 50 30 DIEAHN C=CC[C@@]1(O)C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1C ZINC000002379772 563842574 /nfs/dbraw/zinc/84/25/74/563842574.db2.gz IDGPQMVIEZTKQS-MBPVOVBZSA-N 0 3 307.437 4.406 50 30 DIEAHN N#CC(C(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000089851278 563911710 /nfs/dbraw/zinc/91/17/10/563911710.db2.gz ZIKUZLKAXYUTHD-OAHLLOKOSA-N 0 3 319.389 4.056 50 30 DIEAHN CN(CCC[C@@H]1CCCO1)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215578891 563939155 /nfs/dbraw/zinc/93/91/55/563939155.db2.gz ZSNAOYMJGBVLIB-QGZVFWFLSA-N 0 3 324.424 4.209 50 30 DIEAHN C=CCNCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000003051219 563941764 /nfs/dbraw/zinc/94/17/64/563941764.db2.gz NGVWRWNEQHLYRD-UHFFFAOYSA-N 0 3 322.235 4.005 50 30 DIEAHN C(#CCN1CCCCC1)CN(c1ccccc1)c1ccccc1 ZINC000005027216 181192307 /nfs/dbraw/zinc/19/23/07/181192307.db2.gz JJRKRURAGVALCY-UHFFFAOYSA-N 0 3 304.437 4.314 50 30 DIEAHN N#Cc1ccc(CN2CCC[C@H](c3nc4ccccc4o3)C2)cc1 ZINC000024662659 182386992 /nfs/dbraw/zinc/38/69/92/182386992.db2.gz GBQQBZWMDRDPQR-KRWDZBQOSA-N 0 3 317.392 4.079 50 30 DIEAHN C=CC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000328599945 257265290 /nfs/dbraw/zinc/26/52/90/257265290.db2.gz USDSCUSIEVTAGC-MRXNPFEDSA-N 0 3 308.372 4.023 50 30 DIEAHN C=CC(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 ZINC000328599944 257265410 /nfs/dbraw/zinc/26/54/10/257265410.db2.gz USDSCUSIEVTAGC-INIZCTEOSA-N 0 3 308.372 4.023 50 30 DIEAHN CC(C)(C)OCc1cccc(CNCc2cccc(C#N)c2)c1 ZINC000071854224 184869759 /nfs/dbraw/zinc/86/97/59/184869759.db2.gz XWSYBGGXMFLMTH-UHFFFAOYSA-N 0 3 308.425 4.163 50 30 DIEAHN C=CCC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101759 518719424 /nfs/dbraw/zinc/71/94/24/518719424.db2.gz MSDXDMRVWKWTOG-OAQYLSRUSA-N 0 3 309.453 4.324 50 30 DIEAHN CC(C)[C@@H](NCc1ccc(OCC#N)cc1)c1cccs1 ZINC000035017458 519799121 /nfs/dbraw/zinc/79/91/21/519799121.db2.gz LWROFGTUMWSVOQ-QGZVFWFLSA-N 0 3 300.427 4.137 50 30 DIEAHN CC(C)[C@H](NCc1ccc(OCC#N)cc1)c1cccs1 ZINC000035017456 519820986 /nfs/dbraw/zinc/82/09/86/519820986.db2.gz LWROFGTUMWSVOQ-KRWDZBQOSA-N 0 3 300.427 4.137 50 30 DIEAHN Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1 ZINC000002709861 524304417 /nfs/dbraw/zinc/30/44/17/524304417.db2.gz UTRDNYXWSOEGSI-ZDUSSCGKSA-N 0 3 310.378 4.007 50 30 DIEAHN CCC(C#CC(O)(c1ccccc1)c1ccccc1)(CC)N(C)C ZINC000001234564 563841387 /nfs/dbraw/zinc/84/13/87/563841387.db2.gz HJHCCOXNDCLOKK-UHFFFAOYSA-N 0 3 321.464 4.046 50 30 DIEAHN N#C[C@@H]1CCC[C@H](N[C@@H]2CCc3cc(Br)ccc32)C1 ZINC000221847376 563869587 /nfs/dbraw/zinc/86/95/87/563869587.db2.gz DGKMEQLSBINKFE-DIOULYMOSA-N 0 3 319.246 4.108 50 30 DIEAHN CCN(CC)CCON=C1CCCc2sc3c(c21)CCCC3 ZINC000252606035 563917529 /nfs/dbraw/zinc/91/75/29/563917529.db2.gz GOVDEDAZOPLEHS-UHFFFAOYSA-N 0 3 320.502 4.026 50 30 DIEAHN Cc1csc(C(C#N)C(=O)CSc2cc(C)ccc2C)n1 ZINC000008074010 563946465 /nfs/dbraw/zinc/94/64/65/563946465.db2.gz QRTLCFMSFGBELJ-CYBMUJFWSA-N 0 3 316.451 4.037 50 30 DIEAHN CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(CC)CC ZINC000004109590 181074712 /nfs/dbraw/zinc/07/47/12/181074712.db2.gz VCYRYMXWJOLNTF-CPNJWEJPSA-N 0 3 315.417 4.045 50 30 DIEAHN C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1C ZINC000015938877 182026029 /nfs/dbraw/zinc/02/60/29/182026029.db2.gz IDGPQMVIEZTKQS-CZGNIMDHSA-N 0 3 307.437 4.406 50 30 DIEAHN C=CCC[C@H](O)CN(Cc1ccc(C)s1)Cc1ccccc1 ZINC000036101173 518726462 /nfs/dbraw/zinc/72/64/62/518726462.db2.gz VPONCARDUQUKJQ-SFHVURJKSA-N 0 3 315.482 4.386 50 30 DIEAHN N#CC(c1cccs1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385477 563281478 /nfs/dbraw/zinc/28/14/78/563281478.db2.gz MRGVWGYPMQITRX-MRVPVSSYSA-N 0 3 302.708 4.471 50 30 DIEAHN CCCCCCCCC[C@H](C)N(CC)C(=O)CN1CCCC1 ZINC000101014514 563555939 /nfs/dbraw/zinc/55/59/39/563555939.db2.gz AQYCRYCATHBSHP-SFHVURJKSA-N 0 3 310.526 4.460 50 30 DIEAHN N#CC(c1ccsc1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385460 563814686 /nfs/dbraw/zinc/81/46/86/563814686.db2.gz GARJBAYFPJBDRD-VIFPVBQESA-N 0 3 302.708 4.471 50 30 DIEAHN CCOc1ccc([C@@H]2CCCN2Cc2cccc(C#N)c2)cc1 ZINC000012818223 563837601 /nfs/dbraw/zinc/83/76/01/563837601.db2.gz ZFGUQPZXNIYORP-FQEVSTJZSA-N 0 3 306.409 4.294 50 30 DIEAHN C=C(C)CN(CC)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000000214738 563840705 /nfs/dbraw/zinc/84/07/05/563840705.db2.gz UAYFHKQCAOYVKF-UHFFFAOYSA-N 0 3 300.358 4.253 50 30 DIEAHN COC(C#C[C@@H](C(C)C)N(C)C)(c1ccccc1)c1ccccc1 ZINC000001835376 563841923 /nfs/dbraw/zinc/84/19/23/563841923.db2.gz XWFQEJIXGGKSKU-NRFANRHFSA-N 0 3 321.464 4.166 50 30 DIEAHN COc1ccc(CCN=C2CCCc3ccccc3N2)cc1OC ZINC000000210089 563886871 /nfs/dbraw/zinc/88/68/71/563886871.db2.gz ONQIBOYAILECNM-UHFFFAOYSA-N 0 3 324.424 4.093 50 30 biogenic DIEAHN N#Cc1c(CN2CCC[C@]3(CC=CCC3)C2)cn2ccccc12 ZINC000170626888 563908784 /nfs/dbraw/zinc/90/87/84/563908784.db2.gz KDCFRCHMXDPMNE-HXUWFJFHSA-N 0 3 305.425 4.133 50 30 DIEAHN N#CC(C(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000089851277 563911774 /nfs/dbraw/zinc/91/17/74/563911774.db2.gz ZIKUZLKAXYUTHD-HNNXBMFYSA-N 0 3 319.389 4.056 50 30 DIEAHN N#Cc1ccc(CSC2=NCCCN2C2CCCCC2)cc1 ZINC000000144920 563926620 /nfs/dbraw/zinc/92/66/20/563926620.db2.gz XMPYQNDAKQKLKS-UHFFFAOYSA-N 0 3 313.470 4.186 50 30 DIEAHN C[C@@H](NCc1cccc(C#N)c1)c1cccc(Br)c1 ZINC000028925724 563940977 /nfs/dbraw/zinc/94/09/77/563940977.db2.gz MBXGGAHSFBHWBV-GFCCVEGCSA-N 0 3 315.214 4.172 50 30 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