smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])Cc1nc(=O)n(C)[nH]1 ZINC001317480038 916307977 /nfs/dbraw/zinc/30/79/77/916307977.db2.gz NPHIZBUKEWJMKT-RKDXNWHRSA-N 1 2 312.330 -1.288 20 5 DABDLO CC[N@@H+](CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])Cc1nc(=O)n(C)[nH]1 ZINC001317480038 916307995 /nfs/dbraw/zinc/30/79/95/916307995.db2.gz NPHIZBUKEWJMKT-RKDXNWHRSA-N 1 2 312.330 -1.288 20 5 DABDLO NC(=O)C[N@@H+]1CCC[C@@H](NC(=O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC001318562015 916403424 /nfs/dbraw/zinc/40/34/24/916403424.db2.gz XXOZNPAUXXZQCM-SECBINFHSA-N 1 2 310.314 -1.143 20 5 DABDLO NC(=O)C[N@H+]1CCC[C@@H](NC(=O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC001318562015 916403433 /nfs/dbraw/zinc/40/34/33/916403433.db2.gz XXOZNPAUXXZQCM-SECBINFHSA-N 1 2 310.314 -1.143 20 5 DABDLO O=C1NC(=O)N2CC[N@@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)C[C@H]12 ZINC001319676589 916446361 /nfs/dbraw/zinc/44/63/61/916446361.db2.gz ZDRKMQLDKMVTBR-VHSXEESVSA-N 1 2 324.297 -1.612 20 5 DABDLO O=C1NC(=O)N2CC[N@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)C[C@H]12 ZINC001319676589 916446372 /nfs/dbraw/zinc/44/63/72/916446372.db2.gz ZDRKMQLDKMVTBR-VHSXEESVSA-N 1 2 324.297 -1.612 20 5 DABDLO CNC(=O)[C@H]1C[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1 ZINC001320254311 916486594 /nfs/dbraw/zinc/48/65/94/916486594.db2.gz HXFLXKRRSHJMPS-GHMZBOCLSA-N 1 2 313.314 -1.401 20 5 DABDLO CNC(=O)[C@H]1C[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1 ZINC001320254311 916486607 /nfs/dbraw/zinc/48/66/07/916486607.db2.gz HXFLXKRRSHJMPS-GHMZBOCLSA-N 1 2 313.314 -1.401 20 5 DABDLO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)Cn1cnc([N+](=O)[O-])n1 ZINC001326911102 916966788 /nfs/dbraw/zinc/96/67/88/916966788.db2.gz RUFFTJJDHUAPMJ-JTQLQIEISA-N 1 2 311.346 -1.062 20 5 DABDLO O=C1NC(=O)N2CC[N@@H+](CCn3cc([N+](=O)[O-])ccc3=O)C[C@@H]12 ZINC000352766404 409681279 /nfs/dbraw/zinc/68/12/79/409681279.db2.gz CERHGIAJGYLHHU-JTQLQIEISA-N 1 2 321.293 -1.008 20 5 DABDLO O=C1NC(=O)N2CC[N@H+](CCn3cc([N+](=O)[O-])ccc3=O)C[C@@H]12 ZINC000352766404 409681285 /nfs/dbraw/zinc/68/12/85/409681285.db2.gz CERHGIAJGYLHHU-JTQLQIEISA-N 1 2 321.293 -1.008 20 5 DABDLO O=C(C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])NC1CC1 ZINC001025776039 662531097 /nfs/dbraw/zinc/53/10/97/662531097.db2.gz URPYXKCYVZYUJF-HMUNZLOLSA-N 1 2 308.338 -1.023 20 5 DABDLO O=C(C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])NC1CC1 ZINC001025776039 662531098 /nfs/dbraw/zinc/53/10/98/662531098.db2.gz URPYXKCYVZYUJF-HMUNZLOLSA-N 1 2 308.338 -1.023 20 5 DABDLO Cn1cnc([N+](=O)[O-])c1C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(N)=O ZINC001025994085 662540808 /nfs/dbraw/zinc/54/08/08/662540808.db2.gz NAAFIRKZULENMZ-QMSLJYSESA-N 1 2 308.298 -1.640 20 5 DABDLO Cn1cnc([N+](=O)[O-])c1C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(N)=O ZINC001025994085 662540809 /nfs/dbraw/zinc/54/08/09/662540809.db2.gz NAAFIRKZULENMZ-QMSLJYSESA-N 1 2 308.298 -1.640 20 5 DABDLO Cn1cnc([N+](=O)[O-])c1C[N@@H+]1CCC2(CN(C(=O)C(N)=O)C2)C1 ZINC001072934458 678166636 /nfs/dbraw/zinc/16/66/36/678166636.db2.gz FOCAENWKEYECCS-UHFFFAOYSA-N 1 2 322.325 -1.152 20 5 DABDLO Cn1cnc([N+](=O)[O-])c1C[N@H+]1CCC2(CN(C(=O)C(N)=O)C2)C1 ZINC001072934458 678166638 /nfs/dbraw/zinc/16/66/38/678166638.db2.gz FOCAENWKEYECCS-UHFFFAOYSA-N 1 2 322.325 -1.152 20 5 DABDLO O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC(=O)NCC[N@@H+](CCO)CC1 ZINC001070963314 678878534 /nfs/dbraw/zinc/87/85/34/678878534.db2.gz LKZPDUSXSUWAHP-GHMZBOCLSA-N 1 2 314.342 -1.706 20 5 DABDLO O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC(=O)NCC[N@H+](CCO)CC1 ZINC001070963314 678878537 /nfs/dbraw/zinc/87/85/37/678878537.db2.gz LKZPDUSXSUWAHP-GHMZBOCLSA-N 1 2 314.342 -1.706 20 5 DABDLO O=C(NCCCN1CC[NH+](CCO)CC1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001266262114 775119741 /nfs/dbraw/zinc/11/97/41/775119741.db2.gz DAZMFIVDCVCETC-VXGBXAGGSA-N 1 2 300.359 -1.232 20 5 DABDLO O=C(NCCC[NH+]1CCN(CCO)CC1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001266262114 775119749 /nfs/dbraw/zinc/11/97/49/775119749.db2.gz DAZMFIVDCVCETC-VXGBXAGGSA-N 1 2 300.359 -1.232 20 5 DABDLO O=C(NCC[NH2+]Cc1cc(=O)n2[nH]ccc2n1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001126936888 775666668 /nfs/dbraw/zinc/66/66/68/775666668.db2.gz WFHZQCHLWDFMOP-NXEZZACHSA-N 1 2 320.309 -1.106 20 5 DABDLO NC(=O)NC(=O)C[NH+]1CCC(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 ZINC001227251085 780340327 /nfs/dbraw/zinc/34/03/27/780340327.db2.gz BFGDJHAIEDXNDY-RKDXNWHRSA-N 1 2 313.314 -1.573 20 5 DABDLO O=C(CO)N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000340375739 372862103 /nfs/dbraw/zinc/86/21/03/372862103.db2.gz ZOZQROKRBOZZAM-LLVKDONJSA-N 1 2 313.314 -1.711 20 5 DABDLO Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@@H]2COCC[NH2+]2)n1 ZINC000599104538 373034349 /nfs/dbraw/zinc/03/43/49/373034349.db2.gz CZZOYISDRKYEOG-SSDOTTSWSA-N 1 2 305.316 -1.405 20 5 DABDLO Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@@]2(O)CC[N@H+](C)C2)n1 ZINC000599276744 373039959 /nfs/dbraw/zinc/03/99/59/373039959.db2.gz BONHWZVATPQOAG-JTQLQIEISA-N 1 2 319.343 -1.327 20 5 DABDLO Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@@]2(O)CC[N@@H+](C)C2)n1 ZINC000599276744 373039962 /nfs/dbraw/zinc/03/99/62/373039962.db2.gz BONHWZVATPQOAG-JTQLQIEISA-N 1 2 319.343 -1.327 20 5 DABDLO O=C1NC(=O)N2CC[N@@H+](CCn3cc([N+](=O)[O-])ccc3=O)C[C@H]12 ZINC000352766412 409681213 /nfs/dbraw/zinc/68/12/13/409681213.db2.gz CERHGIAJGYLHHU-SNVBAGLBSA-N 1 2 321.293 -1.008 20 5 DABDLO O=C1NC(=O)N2CC[N@H+](CCn3cc([N+](=O)[O-])ccc3=O)C[C@H]12 ZINC000352766412 409681220 /nfs/dbraw/zinc/68/12/20/409681220.db2.gz CERHGIAJGYLHHU-SNVBAGLBSA-N 1 2 321.293 -1.008 20 5 DABDLO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000352044688 409681845 /nfs/dbraw/zinc/68/18/45/409681845.db2.gz JYTSDYHUUQFUDL-DCAQKATOSA-N 1 2 314.298 -1.240 20 5 DABDLO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000352044688 409681851 /nfs/dbraw/zinc/68/18/51/409681851.db2.gz JYTSDYHUUQFUDL-DCAQKATOSA-N 1 2 314.298 -1.240 20 5 DABDLO NS(=O)(=O)N1CC[NH+](CCn2cc([N+](=O)[O-])cn2)CC1 ZINC000157548063 527298455 /nfs/dbraw/zinc/29/84/55/527298455.db2.gz FENZPVHVVYUJMI-UHFFFAOYSA-N 1 2 304.332 -1.388 20 5 DABDLO Cn1[nH]c(C[NH2+][C@H]2C[C@H](NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C2)nc1=O ZINC001020139143 664609890 /nfs/dbraw/zinc/60/98/90/664609890.db2.gz SPBMZCJGERBXAH-FNCVBFRFSA-N 1 2 310.314 -1.490 20 5 DABDLO Cn1cnc([N+](=O)[O-])c1C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CC(N)=O ZINC001266900011 775186560 /nfs/dbraw/zinc/18/65/60/775186560.db2.gz IKPKLUHMGYCKDK-JDICNCQASA-N 1 2 322.325 -1.250 20 5 DABDLO Cn1cnc([N+](=O)[O-])c1C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CC(N)=O ZINC001266900011 775186567 /nfs/dbraw/zinc/18/65/67/775186567.db2.gz IKPKLUHMGYCKDK-JDICNCQASA-N 1 2 322.325 -1.250 20 5 DABDLO O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CC(n2cc(C[NH2+]CCO)nn2)C1 ZINC001105235349 775295509 /nfs/dbraw/zinc/29/55/09/775295509.db2.gz ARWDZTIMBVHTBA-GHMZBOCLSA-N 1 2 310.314 -1.592 20 5 DABDLO Cn1ccnc1C[NH2+]CCN(CCO)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001279710759 780625628 /nfs/dbraw/zinc/62/56/28/780625628.db2.gz CEYFJZYRZKPMFQ-GHMZBOCLSA-N 1 2 311.342 -1.004 20 5 DABDLO O=[N+]([O-])c1cnn(CC[N@@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1 ZINC001176411653 781619963 /nfs/dbraw/zinc/61/99/63/781619963.db2.gz LRSOMIJHQAOBOV-VIFPVBQESA-N 1 2 316.343 -1.375 20 5 DABDLO O=[N+]([O-])c1cnn(CC[N@H+]2CCN3[C@@H](CNS3(=O)=O)C2)c1 ZINC001176411653 781619967 /nfs/dbraw/zinc/61/99/67/781619967.db2.gz LRSOMIJHQAOBOV-VIFPVBQESA-N 1 2 316.343 -1.375 20 5 DABDLO CNC(=O)[C@@H]1C[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1 ZINC001320254312 916487264 /nfs/dbraw/zinc/48/72/64/916487264.db2.gz HXFLXKRRSHJMPS-MNOVXSKESA-N 1 2 313.314 -1.401 20 5 DABDLO CNC(=O)[C@@H]1C[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CCO1 ZINC001320254312 916487278 /nfs/dbraw/zinc/48/72/78/916487278.db2.gz HXFLXKRRSHJMPS-MNOVXSKESA-N 1 2 313.314 -1.401 20 5 DABDLO Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC[C@H]2COCC[NH2+]2)n1 ZINC000599104539 373034247 /nfs/dbraw/zinc/03/42/47/373034247.db2.gz CZZOYISDRKYEOG-ZETCQYMHSA-N 1 2 305.316 -1.405 20 5 DABDLO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000352044690 409682867 /nfs/dbraw/zinc/68/28/67/409682867.db2.gz JYTSDYHUUQFUDL-VWYCJHECSA-N 1 2 314.298 -1.240 20 5 DABDLO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000352044690 409682875 /nfs/dbraw/zinc/68/28/75/409682875.db2.gz JYTSDYHUUQFUDL-VWYCJHECSA-N 1 2 314.298 -1.240 20 5 DABDLO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000352044687 263265357 /nfs/dbraw/zinc/26/53/57/263265357.db2.gz JYTSDYHUUQFUDL-AXFHLTTASA-N 1 2 314.298 -1.240 20 5 DABDLO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000352044687 263265359 /nfs/dbraw/zinc/26/53/59/263265359.db2.gz JYTSDYHUUQFUDL-AXFHLTTASA-N 1 2 314.298 -1.240 20 5 DABDLO O=C1NC[C@@H]2C[N@H+](CCn3ccc([N+](=O)[O-])n3)CCN2C1=O ZINC000152793318 527073807 /nfs/dbraw/zinc/07/38/07/527073807.db2.gz YIPFGPLJNUIGDP-SECBINFHSA-N 1 2 308.298 -1.566 20 5 DABDLO O=C1NC[C@@H]2C[N@@H+](CCn3ccc([N+](=O)[O-])n3)CCN2C1=O ZINC000152793318 527073816 /nfs/dbraw/zinc/07/38/16/527073816.db2.gz YIPFGPLJNUIGDP-SECBINFHSA-N 1 2 308.298 -1.566 20 5 DABDLO CS(=O)(=O)CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001025776117 662531345 /nfs/dbraw/zinc/53/13/45/662531345.db2.gz ZADHLNUAYXKHKA-NZFPMDFQSA-N 1 2 317.367 -1.257 20 5 DABDLO CS(=O)(=O)CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001025776117 662531346 /nfs/dbraw/zinc/53/13/46/662531346.db2.gz ZADHLNUAYXKHKA-NZFPMDFQSA-N 1 2 317.367 -1.257 20 5 DABDLO Cn1c[nH+]cc1CC(=O)N1CC(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 ZINC000991299118 663136279 /nfs/dbraw/zinc/13/62/79/663136279.db2.gz ROBHLXXCFAOELG-GHMZBOCLSA-N 1 2 307.310 -1.045 20 5 DABDLO O=C(NCC[NH2+]Cc1nnc2n1CCOC2)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC001126932342 775665516 /nfs/dbraw/zinc/66/55/16/775665516.db2.gz SXTWKEXFXAPKAT-RKDXNWHRSA-N 1 2 310.314 -1.321 20 5 DABDLO Cn1nnc(C[NH2+][C@H]2C[C@@H](CNC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])C2)n1 ZINC001086083085 776240375 /nfs/dbraw/zinc/24/03/75/776240375.db2.gz NJKWPYGNWHOQAV-UTINFBMNSA-N 1 2 309.330 -1.140 20 5 DABDLO O=C1NC(=O)N2CC[N@@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]12 ZINC001319676587 916447502 /nfs/dbraw/zinc/44/75/02/916447502.db2.gz ZDRKMQLDKMVTBR-UWVGGRQHSA-N 1 2 324.297 -1.612 20 5 DABDLO O=C1NC(=O)N2CC[N@H+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)C[C@@H]12 ZINC001319676587 916447510 /nfs/dbraw/zinc/44/75/10/916447510.db2.gz ZDRKMQLDKMVTBR-UWVGGRQHSA-N 1 2 324.297 -1.612 20 5 DABDLO Cn1c[nH+]cc1CN1CC(O)(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 ZINC001325214843 916831256 /nfs/dbraw/zinc/83/12/56/916831256.db2.gz UMILKERHTNTNTG-GHMZBOCLSA-N 1 2 309.326 -1.252 20 5 DABDLO O=C(Cn1ccc([N+](=O)[O-])n1)N[C@H](CO)C[NH+]1CCOCC1 ZINC000619871081 373651271 /nfs/dbraw/zinc/65/12/71/373651271.db2.gz 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