smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccncc1O ZINC000218286933 359049202 /nfs/dbraw/zinc/04/92/02/359049202.db2.gz SAWKJFBZDOZCRQ-JTQLQIEISA-N 1 2 260.297 1.192 50 70 CDIALO Cc1[nH]c2ccc(CNC(=O)CCCn3cncn3)cc2[nH+]1 ZINC000217018424 358974900 /nfs/dbraw/zinc/97/49/00/358974900.db2.gz POODINPAZZDGSW-UHFFFAOYSA-N 1 2 298.350 1.559 50 70 CDIALO Cc1[nH]c2cc(CNC(=O)CCCn3cncn3)ccc2[nH+]1 ZINC000217018424 358974903 /nfs/dbraw/zinc/97/49/03/358974903.db2.gz POODINPAZZDGSW-UHFFFAOYSA-N 1 2 298.350 1.559 50 70 CDIALO Cc1n[nH]c(C)c1CNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000217690431 359020081 /nfs/dbraw/zinc/02/00/81/359020081.db2.gz NIEINQGZQASILU-UHFFFAOYSA-N 1 2 287.367 1.170 50 70 CDIALO Cc1n[nH]c(C)c1CNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000217690431 359020085 /nfs/dbraw/zinc/02/00/85/359020085.db2.gz NIEINQGZQASILU-UHFFFAOYSA-N 1 2 287.367 1.170 50 70 CDIALO Cc1n[nH]c(C[N@@H+]2CCCn3nc(CO)cc3C2)c1Cl ZINC000217917340 359031515 /nfs/dbraw/zinc/03/15/15/359031515.db2.gz VUGMMFJPPDHTMO-UHFFFAOYSA-N 1 2 295.774 1.466 50 70 CDIALO Cc1n[nH]c(C[N@H+]2CCCn3nc(CO)cc3C2)c1Cl ZINC000217917340 359031517 /nfs/dbraw/zinc/03/15/17/359031517.db2.gz VUGMMFJPPDHTMO-UHFFFAOYSA-N 1 2 295.774 1.466 50 70 CDIALO Cn1cncc1C[NH+]1CCN(c2cccnc2)CC1 ZINC000217605964 359013470 /nfs/dbraw/zinc/01/34/70/359013470.db2.gz YPCZSDKXESELDB-UHFFFAOYSA-N 1 2 257.341 1.137 50 70 CDIALO CSCC[C@H](O)C(=O)NCc1cn2ccc(C)cc2[nH+]1 ZINC000217738144 359024633 /nfs/dbraw/zinc/02/46/33/359024633.db2.gz PDBGBKSENLGHLK-LBPRGKRZSA-N 1 2 293.392 1.373 50 70 CDIALO CN(CCC1CCOCC1)C(=O)Cn1cc[nH+]c1 ZINC000218370590 359051007 /nfs/dbraw/zinc/05/10/07/359051007.db2.gz ATCAGHMMPKLPFB-UHFFFAOYSA-N 1 2 251.330 1.158 50 70 CDIALO COc1ccc2[nH]c(CCNC(=O)c3ccnnc3)[nH+]c2c1 ZINC000217203862 358985037 /nfs/dbraw/zinc/98/50/37/358985037.db2.gz KERKKUMHWQFCDB-UHFFFAOYSA-N 1 2 297.318 1.334 50 70 CDIALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1ccncc1O ZINC000218286984 359049648 /nfs/dbraw/zinc/04/96/48/359049648.db2.gz SAWKJFBZDOZCRQ-SNVBAGLBSA-N 1 2 260.297 1.192 50 70 CDIALO C[C@@H](CCNC(=O)Cc1cccnc1)n1cc[nH+]c1 ZINC000218469164 359054385 /nfs/dbraw/zinc/05/43/85/359054385.db2.gz LWXLDRKHCPVULU-LBPRGKRZSA-N 1 2 258.325 1.588 50 70 CDIALO Cc1cc(CN(C)C(=O)C[N@H+](C)Cc2ccncc2)on1 ZINC000217072612 358978563 /nfs/dbraw/zinc/97/85/63/358978563.db2.gz HUKMLMJBXMRQDZ-UHFFFAOYSA-N 1 2 288.351 1.468 50 70 CDIALO Cc1cc(CN(C)C(=O)C[N@@H+](C)Cc2ccncc2)on1 ZINC000217072612 358978565 /nfs/dbraw/zinc/97/85/65/358978565.db2.gz HUKMLMJBXMRQDZ-UHFFFAOYSA-N 1 2 288.351 1.468 50 70 CDIALO CCO[C@H]1C[N@H+](Cc2csc(C(C)=O)c2)C[C@@H]1O ZINC000218272254 359048472 /nfs/dbraw/zinc/04/84/72/359048472.db2.gz LTGCIEUNJWSOHK-RYUDHWBXSA-N 1 2 269.366 1.532 50 70 CDIALO CCO[C@H]1C[N@@H+](Cc2csc(C(C)=O)c2)C[C@@H]1O ZINC000218272254 359048479 /nfs/dbraw/zinc/04/84/79/359048479.db2.gz LTGCIEUNJWSOHK-RYUDHWBXSA-N 1 2 269.366 1.532 50 70 CDIALO Cc1nonc1CC(=O)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000217615051 359014446 /nfs/dbraw/zinc/01/44/46/359014446.db2.gz JIJKOTZOJSDXIE-GFCCVEGCSA-N 1 2 289.339 1.056 50 70 CDIALO C[N@H+](CC(=O)NCC[C@@H]1CCCCO1)Cc1ccncc1 ZINC000217046891 358976685 /nfs/dbraw/zinc/97/66/85/358976685.db2.gz QBALKJMGAFHRAV-HNNXBMFYSA-N 1 2 291.395 1.589 50 70 CDIALO C[N@@H+](CC(=O)NCC[C@@H]1CCCCO1)Cc1ccncc1 ZINC000217046891 358976689 /nfs/dbraw/zinc/97/66/89/358976689.db2.gz QBALKJMGAFHRAV-HNNXBMFYSA-N 1 2 291.395 1.589 50 70 CDIALO C[N@H+](CC(=O)N1CC[C@@H](C(C)(C)O)C1)Cc1ccncc1 ZINC000217760143 262344303 /nfs/dbraw/zinc/34/43/03/262344303.db2.gz SDZNBVRSDXUAOW-CQSZACIVSA-N 1 2 291.395 1.133 50 70 CDIALO C[N@@H+](CC(=O)N1CC[C@@H](C(C)(C)O)C1)Cc1ccncc1 ZINC000217760143 262344307 /nfs/dbraw/zinc/34/43/07/262344307.db2.gz SDZNBVRSDXUAOW-CQSZACIVSA-N 1 2 291.395 1.133 50 70 CDIALO CCc1[nH+]ccn1CCNC(=O)c1ccc(F)cc1O ZINC000218334219 359050078 /nfs/dbraw/zinc/05/00/78/359050078.db2.gz 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/nfs/dbraw/zinc/02/42/56/359024256.db2.gz PDBGBKSENLGHLK-GFCCVEGCSA-N 1 2 293.392 1.373 50 70 CDIALO O=C(c1cc[nH]n1)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000217931029 359032369 /nfs/dbraw/zinc/03/23/69/359032369.db2.gz OEDRUAAHROSSHS-LLVKDONJSA-N 1 2 259.313 1.159 50 70 CDIALO O=C(c1ccn[nH]1)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000217931029 359032377 /nfs/dbraw/zinc/03/23/77/359032377.db2.gz OEDRUAAHROSSHS-LLVKDONJSA-N 1 2 259.313 1.159 50 70 CDIALO CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(N(C)CCO)cc1 ZINC000217171551 189708719 /nfs/dbraw/zinc/70/87/19/189708719.db2.gz BOTWVOAOISJZKI-UHFFFAOYSA-N 1 2 288.351 1.110 50 70 CDIALO O=C(NCCCc1[nH]cc[nH+]1)[C@H](O)c1ccccc1Cl ZINC000218288043 359049262 /nfs/dbraw/zinc/04/92/62/359049262.db2.gz PCHXIGRBDDQRGI-CYBMUJFWSA-N 1 2 293.754 1.846 50 70 CDIALO Cc1ccn2cc(CNC(=O)C(=O)c3cccn3C)[nH+]c2c1 ZINC000216964575 358972770 /nfs/dbraw/zinc/97/27/70/358972770.db2.gz MRWHFGBVZYPZGM-UHFFFAOYSA-N 1 2 296.330 1.480 50 70 CDIALO Cc1nc([C@H]2CCCN2C(=O)C[NH+]2CCCCCC2)n[nH]1 ZINC000216914678 230396528 /nfs/dbraw/zinc/39/65/28/230396528.db2.gz JWZVCUYJAVSGEQ-CYBMUJFWSA-N 1 2 291.399 1.653 50 70 CDIALO COC[C@H]1CCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C1 ZINC000218181670 359045163 /nfs/dbraw/zinc/04/51/63/359045163.db2.gz JPKOGUNKNPVRAJ-LBPRGKRZSA-N 1 2 263.341 1.158 50 70 CDIALO O=C(Cc1c[nH+]c[nH]1)N1CCC[C@@H]1c1ccccn1 ZINC000217066936 358978647 /nfs/dbraw/zinc/97/86/47/358978647.db2.gz BOFVJRGDIWEKFK-CYBMUJFWSA-N 1 2 256.309 1.711 50 70 CDIALO CC(=O)Nc1cccc(C(=O)NCCc2[nH+]ccn2C)c1 ZINC000218711669 359062235 /nfs/dbraw/zinc/06/22/35/359062235.db2.gz HGHOEERLBCBCOB-UHFFFAOYSA-N 1 2 286.335 1.351 50 70 CDIALO C[C@@H](C(=O)N(C)Cc1[nH]cc[nH+]1)c1ccc(O)cc1 ZINC000217687832 359018960 /nfs/dbraw/zinc/01/89/60/359018960.db2.gz LTANMSRDMKCZLG-SNVBAGLBSA-N 1 2 259.309 1.877 50 70 CDIALO COC(=O)N[C@H](C)C(=O)NCc1c[nH+]c(C)cc1C ZINC000218386226 359052270 /nfs/dbraw/zinc/05/22/70/359052270.db2.gz OUQUSAHROGQUEA-SNVBAGLBSA-N 1 2 265.313 1.059 50 70 CDIALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1c(C)cc(C)[nH]c1=O ZINC000217927819 359032743 /nfs/dbraw/zinc/03/27/43/359032743.db2.gz KVOCHSBGMKBJSW-LBPRGKRZSA-N 1 2 288.351 1.397 50 70 CDIALO O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1ccc(-n2cc[nH+]c2)cc1 ZINC000218143068 359043191 /nfs/dbraw/zinc/04/31/91/359043191.db2.gz GAHLLZKCGVDJJZ-ILXRZTDVSA-N 1 2 283.331 1.780 50 70 CDIALO Cc1ncccc1C[N@@H+]1CCn2nc(CO)cc2C1 ZINC000217858555 391029984 /nfs/dbraw/zinc/02/99/84/391029984.db2.gz PSIDJUCHNSFRDO-UHFFFAOYSA-N 1 2 258.325 1.095 50 70 CDIALO Cc1ncccc1C[N@H+]1CCn2nc(CO)cc2C1 ZINC000217858555 391029988 /nfs/dbraw/zinc/02/99/88/391029988.db2.gz PSIDJUCHNSFRDO-UHFFFAOYSA-N 1 2 258.325 1.095 50 70 CDIALO CCc1ccc(CN(CCO)Cc2[nH+]ccn2C)nc1 ZINC000217990028 359034234 /nfs/dbraw/zinc/03/42/34/359034234.db2.gz SQKPBKMUVRFZNO-UHFFFAOYSA-N 1 2 274.368 1.372 50 70 CDIALO O=C(NCCCc1[nH]cc[nH+]1)[C@@H](O)c1ccccc1Cl ZINC000218287984 359049493 /nfs/dbraw/zinc/04/94/93/359049493.db2.gz PCHXIGRBDDQRGI-ZDUSSCGKSA-N 1 2 293.754 1.846 50 70 CDIALO CCc1nc(CN2CC[N@H+](C)C[C@@H]2c2ccccc2)n[nH]1 ZINC000159586094 364237924 /nfs/dbraw/zinc/23/79/24/364237924.db2.gz VLCGQTNDNJYKNU-CQSZACIVSA-N 1 2 285.395 1.856 50 70 CDIALO CCc1nc(CN2CC[N@@H+](C)C[C@@H]2c2ccccc2)n[nH]1 ZINC000159586094 364237930 /nfs/dbraw/zinc/23/79/30/364237930.db2.gz VLCGQTNDNJYKNU-CQSZACIVSA-N 1 2 285.395 1.856 50 70 CDIALO O=C(NCCc1nc(C2CC2)no1)c1ccc2[nH+]ccn2c1 ZINC000218685960 359062489 /nfs/dbraw/zinc/06/24/89/359062489.db2.gz UWBWPXDHBLYGPW-UHFFFAOYSA-N 1 2 297.318 1.567 50 70 CDIALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1c(C)cc(C)[nH]c1=O ZINC000217927915 359032902 /nfs/dbraw/zinc/03/29/02/359032902.db2.gz KVOCHSBGMKBJSW-GFCCVEGCSA-N 1 2 288.351 1.397 50 70 CDIALO O=C(c1ccncc1O)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000218671609 359061063 /nfs/dbraw/zinc/06/10/63/359061063.db2.gz UJBDTPKAHPDGJW-GFCCVEGCSA-N 1 2 286.335 1.536 50 70 CDIALO C[N@@H+]1CCN(C(=O)c2ccnnc2)C[C@@H]1c1ccccc1 ZINC000217201774 358984580 /nfs/dbraw/zinc/98/45/80/358984580.db2.gz 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C[N@@H+](CC(=O)NCC[C@H]1CCCCO1)Cc1ccncc1 ZINC000217046937 358977177 /nfs/dbraw/zinc/97/71/77/358977177.db2.gz QBALKJMGAFHRAV-OAHLLOKOSA-N 1 2 291.395 1.589 50 70 CDIALO OC1CC(c2cc(NCCCn3cc[nH+]c3)ncn2)C1 ZINC000218447066 398209301 /nfs/dbraw/zinc/20/93/01/398209301.db2.gz XEDPOBHDZPYXGT-UHFFFAOYSA-N 1 2 273.340 1.414 50 70 CDIALO COc1ccccc1OC(C)(C)C(=O)NCc1[nH]cc[nH+]1 ZINC000217414378 359000326 /nfs/dbraw/zinc/00/03/26/359000326.db2.gz WUFVCAQBXQIFJN-UHFFFAOYSA-N 1 2 289.335 1.892 50 70 CDIALO C[C@H](Cc1cnccn1)NC(=O)C[NH+]1Cc2ccccc2C1 ZINC000218460915 359054859 /nfs/dbraw/zinc/05/48/59/359054859.db2.gz OAKDBBVOJLWMJW-CYBMUJFWSA-N 1 2 296.374 1.540 50 70 CDIALO CN1CC[NH+]([C@H]2CCN(C(=O)c3ccsc3)C2)CC1 ZINC000217703463 277111669 /nfs/dbraw/zinc/11/16/69/277111669.db2.gz UKQZMOOYAGZRST-ZDUSSCGKSA-N 1 2 279.409 1.210 50 70 CDIALO Cc1nc(NCCc2cc[nH]n2)cc(C2CC(O)C2)[nH+]1 ZINC000218279534 359048495 /nfs/dbraw/zinc/04/84/95/359048495.db2.gz UDKZXRKDLRDYRF-UHFFFAOYSA-N 1 2 273.340 1.401 50 70 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