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(C)Cn1c2c([nH]c1=NN)n(C)c(=O)[nH]c2=O ZINC000000266880 351300438 /nfs/dbraw/zinc/30/04/38/351300438.db2.gz PKMQWHQHBLMYHB-UHFFFAOYSA-N 0 1 250.262 -0.715 50 30 CBEAMN O=C1O[C@H](Cc2ccccn2)C(=O)C1=C1NCCN1 ZINC000100494515 351780880 /nfs/dbraw/zinc/78/08/80/351780880.db2.gz NEVBPIWVNFVDBC-SECBINFHSA-N 0 1 259.265 -0.477 50 30 CBEAMN O=C1OC(Cc2ccccn2)C(=O)C1=C1NCCN1 ZINC000100494515 351780883 /nfs/dbraw/zinc/78/08/83/351780883.db2.gz NEVBPIWVNFVDBC-SECBINFHSA-N 0 1 259.265 -0.477 50 30 CBEAMN Cn1nncc1C(=O)N[C@H](CO)CN1CCCCC1 ZINC000328591621 352784293 /nfs/dbraw/zinc/78/42/93/352784293.db2.gz ALPYFTIDEHDWEW-JTQLQIEISA-N 0 1 267.333 -0.034 50 30 CBEAMN N#CCCN1CCN(S(=O)(=O)c2ncc[nH]2)CC1 ZINC000601536707 355602879 /nfs/dbraw/zinc/60/28/79/355602879.db2.gz VLRXAXGWUUEDTN-UHFFFAOYSA-N 0 1 269.330 -0.370 50 30 CBEAMN C=CCNC(=S)NNc1nc2[nH]ncc2c(=O)[nH]1 ZINC000035682010 411623559 /nfs/dbraw/zinc/62/35/59/411623559.db2.gz NUEAYEMRLHMYKQ-UHFFFAOYSA-N 0 1 265.302 -0.377 50 30 CBEAMN COC(=O)C1=C(O)C(=CNCCO)C(=O)CC1(C)C ZINC000100281845 351780805 /nfs/dbraw/zinc/78/08/05/351780805.db2.gz XAQTWBBODTXFQF-DMEOUFDRSA-N 0 1 269.297 -0.191 50 30 CBEAMN C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nnc[nH]1 ZINC000271139794 352508866 /nfs/dbraw/zinc/50/88/66/352508866.db2.gz BZCMVXIPHPEDLT-ZCFIWIBFSA-N 0 1 275.272 -0.753 50 30 CBEAMN C[C@H](O)CN1CCN(CC(=O)N(C)CCC#N)C[C@@H]1C ZINC000229544246 220236981 /nfs/dbraw/zinc/23/69/81/220236981.db2.gz YDSRRHZQXVCLPA-STQMWFEESA-N 0 1 282.388 -0.255 50 30 CBEAMN O=C[C@H](O)[C@@H](O)C(CO)NNc1ccccc1[N+](=O)[O-] ZINC000005273740 170081521 /nfs/dbraw/zinc/08/15/21/170081521.db2.gz BXKCHSGKQBDYBI-CHLKDNDDSA-N 0 1 285.256 -0.931 50 30 CBEAMN C=CCN1C(=O)NC(=O)C(=C(CC)NCCCO)C1=O ZINC000020292653 171134261 /nfs/dbraw/zinc/13/42/61/171134261.db2.gz HNQZRQXCABJSOE-MDZDMXLPSA-N 0 1 281.312 -0.113 50 30 CBEAMN C#CC(C)(C)NC(=O)[C@H]1CCCN(CC(N)=O)C1 ZINC000055393747 518238599 /nfs/dbraw/zinc/23/85/99/518238599.db2.gz BBUACCGBLKBESQ-JTQLQIEISA-N 0 1 251.330 -0.288 50 30 CBEAMN C=C[C@@](C)(O)C(=O)NC1CC([N@@H+](CC)CC(=O)[O-])C1 ZINC000888099047 584483389 /nfs/dbraw/zinc/48/33/89/584483389.db2.gz UFFJEIIEXUFFON-SRHKJQAYSA-N 0 1 270.329 -0.023 50 30 CBEAMN N#Cc1c[nH]c(C(=O)N2CCN(Cc3nnc[nH]3)CC2)c1 ZINC000426379984 354241699 /nfs/dbraw/zinc/24/16/99/354241699.db2.gz WWTCOMMHJWKOBA-UHFFFAOYSA-N 0 1 285.311 -0.038 50 30 CBEAMN C=CCN1C(=O)NC(=O)C(=C(C)NCCCO)C1=O ZINC000020290384 171134349 /nfs/dbraw/zinc/13/43/49/171134349.db2.gz DKZNADJMTHGNQW-CMDGGOBGSA-N 0 1 267.285 -0.503 50 30 CBEAMN C=C(C)Cn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O ZINC000000380575 526733352 /nfs/dbraw/zinc/73/33/52/526733352.db2.gz CUCLILAUVBUSGE-UHFFFAOYSA-N 0 1 264.289 -0.705 50 30 CBEAMN NC(=O)C(N=Nc1cccc([N+](=O)[O-])c1)C(N)=O ZINC000004477562 351318960 /nfs/dbraw/zinc/31/89/60/351318960.db2.gz 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/nfs/dbraw/zinc/57/04/09/354570409.db2.gz OACPDPLDKYKJEH-VIFPVBQESA-N 0 1 288.311 -0.447 50 30 CBEAMN O=C[C@H](O)[C@H](O)C(CO)NNc1ccccc1[N+](=O)[O-] ZINC000005273741 170081701 /nfs/dbraw/zinc/08/17/01/170081701.db2.gz BXKCHSGKQBDYBI-BOSVEMQVSA-N 0 1 285.256 -0.931 50 30 CBEAMN C[NH+](C)CCCNC(=O)/C(=N/[O-])c1csc(N)n1 ZINC000007367656 170279226 /nfs/dbraw/zinc/27/92/26/170279226.db2.gz JEBOTCKLQJOKBE-RIYZIHGNSA-N 0 1 271.346 -0.029 50 30 CBEAMN CC1(C)C(N=NC2NC(=N)N(O)C2(C)C)=NC(=N)N1O ZINC000198755558 570381933 /nfs/dbraw/zinc/38/19/33/570381933.db2.gz UCHBERJWHZABGS-UHFFFAOYSA-N 0 1 282.308 -0.705 50 30 CBEAMN N#Cc1nccnc1N1CCN(Cc2cnc[nH]2)C[C@H](O)C1 ZINC000219619094 790431050 /nfs/dbraw/zinc/43/10/50/790431050.db2.gz GNDFOOFTLFWSTB-LBPRGKRZSA-N 0 1 299.338 -0.246 50 30 CBEAMN Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@H]1O ZINC000220689256 352239289 /nfs/dbraw/zinc/23/92/89/352239289.db2.gz BZNSQQPJQMKSRL-GHMZBOCLSA-N 0 1 277.280 -0.565 50 30 CBEAMN N=C(NC(N)=[NH2+])Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000006023297 170169289 /nfs/dbraw/zinc/16/92/89/170169289.db2.gz MURZSIQUBHOHPQ-UHFFFAOYSA-N 0 1 257.275 -0.637 50 30 in-vitro CBEAMN N#Cc1cnc(N[C@H]2COC[C@@H]2N2CCCC2)nc1N ZINC000584891738 544605308 /nfs/dbraw/zinc/60/53/08/544605308.db2.gz USCNBOCQKWVCKS-QWRGUYRKSA-N 0 1 274.328 -0.373 50 30 CBEAMN Cn1cc[n+](C2=C([O-])N(c3ncccn3)C(=O)C2=O)c1 ZINC000026330913 279357086 /nfs/dbraw/zinc/35/70/86/279357086.db2.gz UOFVAHQUZCXNOL-UHFFFAOYSA-O 0 1 272.244 -0.597 50 30 CBEAMN C#CCNCC(=O)NCCN1CCOC(C)(C)C1 ZINC000888096567 584483078 /nfs/dbraw/zinc/48/30/78/584483078.db2.gz KFCVRZQQIADGHB-UHFFFAOYSA-N 0 1 253.346 -0.564 50 30 CBEAMN N#C[C@H]1CNC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000725374176 790819807 /nfs/dbraw/zinc/81/98/07/790819807.db2.gz ISUDDDVAQMZUJR-GZMMTYOYSA-N 0 1 296.308 -0.015 50 30 CBEAMN CN(C)c1ccc(C=[NH+]Nc2n[nH]c(=O)[n-]c2=O)cc1 ZINC000004421524 351318773 /nfs/dbraw/zinc/31/87/73/351318773.db2.gz SJDUNTSWDWNWAT-NTUHNPAUSA-N 0 1 274.284 -0.030 50 30 CBEAMN C=CCN1C(=O)NC(=O)C(=C(CC)NCCO)C1=O ZINC000006186929 170181616 /nfs/dbraw/zinc/18/16/16/170181616.db2.gz RCMJAKDTKPZYMQ-CMDGGOBGSA-N 0 1 267.285 -0.503 50 30 CBEAMN Cc1cc(C)nc(NC(=N)N2CCN(C=O)CC2)n1 ZINC000006281448 170188424 /nfs/dbraw/zinc/18/84/24/170188424.db2.gz HHTGXXWQBBWXPJ-UHFFFAOYSA-N 0 1 262.317 -0.186 50 30 CBEAMN C=CCN1C(=O)NC(=O)C(=CNN2CCOCC2)C1=O ZINC000006780770 170243038 /nfs/dbraw/zinc/24/30/38/170243038.db2.gz QWOBSMUZRGBNAJ-HJWRWDBZSA-N 0 1 280.284 -0.188 50 30 CBEAMN COC(=O)C1=C(O)C(=CNCCO)C(=O)CC1(C)C ZINC000100281846 351780979 /nfs/dbraw/zinc/78/09/79/351780979.db2.gz XAQTWBBODTXFQF-JARNTUPDSA-N 0 1 269.297 -0.191 50 30 CBEAMN C[C@@H](O)CN1CCN(CC(=O)N(C)CCC#N)C[C@H]1C ZINC000071864335 372767120 /nfs/dbraw/zinc/76/71/20/372767120.db2.gz YDSRRHZQXVCLPA-CHWSQXEVSA-N 0 1 282.388 -0.255 50 30 CBEAMN CNC(=O)c1[nH]cnc1N=NC(C(C)=O)C(C)=O ZINC000006692473 170226391 /nfs/dbraw/zinc/22/63/91/170226391.db2.gz RFNJOHNYSMQOBN-UHFFFAOYSA-N 0 1 251.246 -0.285 50 30 CBEAMN N#C[C@H]1CNC[C@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000725376522 790820109 /nfs/dbraw/zinc/82/01/09/790820109.db2.gz XNKPCYHHSXKCKG-DTWKUNHWSA-N 0 1 296.308 -0.015 50 30 CBEAMN C#CC1CN(C(=O)CN(C)c2ncnc3[nH]cnc32)C1 ZINC000585117873 884565058 /nfs/dbraw/zinc/56/50/58/884565058.db2.gz NAYPFVJVYBBCNN-UHFFFAOYSA-N 0 1 270.296 -0.119 50 30 CBEAMN Cc1nn(CCC#N)cc1C=C1C(=O)NC(=O)NC1=O ZINC000003182906 351313324 /nfs/dbraw/zinc/31/33/24/351313324.db2.gz IKISQYZHYJZWCE-UHFFFAOYSA-N 0 1 273.252 -0.145 50 30 CBEAMN C=CC(C)(C)OC[C@H](O)CN1CCN(CCO)CC1 ZINC000022916900 351357108 /nfs/dbraw/zinc/35/71/08/351357108.db2.gz OJKGRVZCBHVJJK-CYBMUJFWSA-N 0 1 272.389 -0.062 50 30 CBEAMN Cn1cc(C#N)cc1C(=O)NCC(=O)N1CCNCC1 ZINC000097711628 351779199 /nfs/dbraw/zinc/77/91/99/351779199.db2.gz VKOSYDSJDIYAOD-UHFFFAOYSA-N 0 1 275.312 -0.942 50 30 CBEAMN CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1cnn[nH]1 ZINC000330389000 220351561 /nfs/dbraw/zinc/35/15/61/220351561.db2.gz DDWXGYSZAXIUNG-YUMQZZPRSA-N 0 1 287.345 -0.173 50 30 CBEAMN C=CCNC(=O)CCN1CCN(c2ncc[nH]c2=O)CC1 ZINC000253537028 131144201 /nfs/dbraw/zinc/14/42/01/131144201.db2.gz UJWJYNMQIXFNTJ-UHFFFAOYSA-N 0 1 291.355 -0.004 50 30 CBEAMN COc1cccc(NN=C2C(=O)NC(=S)NC2=O)c1 ZINC000005687046 170128683 /nfs/dbraw/zinc/12/86/83/170128683.db2.gz HOLUFHGQBNCYJW-UHFFFAOYSA-N 0 1 278.293 -0.006 50 30 CBEAMN O=C(ONc1nc2no[nH]c-2nc1=O)C(F)(F)F ZINC000098086429 419477644 /nfs/dbraw/zinc/47/76/44/419477644.db2.gz OXHABPISFQVZFT-UHFFFAOYSA-N 0 1 265.107 -0.262 50 30 CBEAMN COC(=O)C1=C(O)C(=CNCCO)C(=O)CC1(C)C ZINC000100281848 351780752 /nfs/dbraw/zinc/78/07/52/351780752.db2.gz XAQTWBBODTXFQF-GQYWMQPJSA-N 0 1 269.297 -0.191 50 30 CBEAMN CN(C)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1O ZINC000601416474 355595512 /nfs/dbraw/zinc/59/55/12/355595512.db2.gz VHOJBKICCNDDAU-STQMWFEESA-N 0 1 295.364 -0.146 50 30 CBEAMN C=CCNC(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000071864194 372767096 /nfs/dbraw/zinc/76/70/96/372767096.db2.gz GRLQATNACOUSSY-VXGBXAGGSA-N 0 1 255.362 -0.325 50 30 CBEAMN O=C[C@@H](O)[C@H](O)C(CO)NNc1ccccc1[N+](=O)[O-] ZINC000005273739 285162734 /nfs/dbraw/zinc/16/27/34/285162734.db2.gz BXKCHSGKQBDYBI-BOXMQNKESA-N 0 1 285.256 -0.931 50 30 CBEAMN O=C[C@@H](O)[C@@H](O)C(CO)NNc1ccccc1[N+](=O)[O-] ZINC000005273738 170081656 /nfs/dbraw/zinc/08/16/56/170081656.db2.gz BXKCHSGKQBDYBI-LBSFFPRJSA-N 0 1 285.256 -0.931 50 30 CBEAMN COc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 ZINC000005687021 170128947 /nfs/dbraw/zinc/12/89/47/170128947.db2.gz GMLIUVPWAYTZNW-UHFFFAOYSA-N 0 1 278.293 -0.006 50 30 CBEAMN C[NH+](C)CCNC(=O)/C(=N/[O-])c1csc(N)n1 ZINC000006719085 170231957 /nfs/dbraw/zinc/23/19/57/170231957.db2.gz BMRRTRSVHLXFIG-NTUHNPAUSA-N 0 1 257.319 -0.419 50 30 CBEAMN CCOC(=O)c1[nH]cnc1NN=C1C(=N)NN(C)C1=N ZINC000004391708 419405939 /nfs/dbraw/zinc/40/59/39/419405939.db2.gz VWCJZTDATKPAOG-FABXVBQHSA-N 0 1 278.276 -0.241 50 30 CBEAMN O=C1OC(Cc2ccccn2)C(=O)C1=C1NCCCN1 ZINC000101000142 280312493 /nfs/dbraw/zinc/31/24/93/280312493.db2.gz ZUFQHHCJQGKRMS-SNVBAGLBSA-N 0 1 273.292 -0.087 50 30 CBEAMN N#C[C@@H]1CNC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000220652591 582128433 /nfs/dbraw/zinc/12/84/33/582128433.db2.gz ISUDDDVAQMZUJR-LDYMZIIASA-N 0 1 296.308 -0.015 50 30 CBEAMN N#C[C@H]1CNC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000725374180 790820339 /nfs/dbraw/zinc/82/03/39/790820339.db2.gz ISUDDDVAQMZUJR-KWQFWETISA-N 0 1 296.308 -0.015 50 30 CBEAMN N#Cc1nccnc1N1CCN(Cc2cnc[nH]2)C[C@@H](O)C1 ZINC000826804650 790865116 /nfs/dbraw/zinc/86/51/16/790865116.db2.gz GNDFOOFTLFWSTB-GFCCVEGCSA-N 0 1 299.338 -0.246 50 30 CBEAMN C=CC[N@H+]1C[C@@H](C)N(C(=O)Cn2[n-]nnc2=N)C[C@H]1C ZINC001506412751 921577637 /nfs/dbraw/zinc/57/76/37/921577637.db2.gz NYJUHAPWTLIKBU-NXEZZACHSA-N 0 1 279.348 -0.807 50 30 CBEAMN C=CC[N@@H+]1C[C@@H](C)N(C(=O)Cn2[n-]nnc2=N)C[C@H]1C ZINC001506412751 921577646 /nfs/dbraw/zinc/57/76/46/921577646.db2.gz NYJUHAPWTLIKBU-NXEZZACHSA-N 0 1 279.348 -0.807 50 30 CBEAMN C=CCNS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000036182515 351389007 /nfs/dbraw/zinc/38/90/07/351389007.db2.gz ZWGVAGPEYDIGCJ-UHFFFAOYSA-N 0 1 262.316 -0.039 50 30 CBEAMN C=CCC[C@@H](O)CN1CCN(CC(=O)NCCOC)CC1 ZINC000095966176 351772225 /nfs/dbraw/zinc/77/22/25/351772225.db2.gz MAIBDOGKDXUIAB-CQSZACIVSA-N 0 1 299.415 -0.306 50 30 CBEAMN C=CCNC(=O)CN1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000247075456 352342387 /nfs/dbraw/zinc/34/23/87/352342387.db2.gz GRLQATNACOUSSY-RYUDHWBXSA-N 0 1 255.362 -0.325 50 30 CBEAMN CCOC(=O)C(N=Nc1[nH]cnc1C(N)=O)C(C)=O ZINC000252612658 352378687 /nfs/dbraw/zinc/37/86/87/352378687.db2.gz IUJNVMBLXOOOKS-UHFFFAOYSA-N 0 1 267.245 -0.571 50 30 CBEAMN Cn1nncc1C(=O)N[C@@H](CO)CN1CCCCC1 ZINC000328591622 352784062 /nfs/dbraw/zinc/78/40/62/352784062.db2.gz ALPYFTIDEHDWEW-SNVBAGLBSA-N 0 1 267.333 -0.034 50 30 CBEAMN C=CCN1C(=O)NC(=O)/C(=C(/C)NN2CCOCC2)C1=O ZINC000005025394 170057373 /nfs/dbraw/zinc/05/73/73/170057373.db2.gz OELRRQHACSRVCM-MDZDMXLPSA-N 0 1 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