smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ccnc1C[NH2+][C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1 ZINC001549161414 930051041 /nfs/dbraw/zinc/05/10/41/930051041.db2.gz KVGMZBXXBOGTAH-DMDPSCGWSA-N 1 1 308.342 -1.578 40 0 DAABMO CC(=O)N1CCC(O)(C[N@H+]2C[C@@H]3OCC(=O)N(C)[C@H]3C2)CC1 ZINC000585262799 372848143 /nfs/dbraw/zinc/84/81/43/372848143.db2.gz HCPLFDRSKGQRCW-STQMWFEESA-N 1 1 311.382 -1.099 40 0 DAABMO C[NH+]1CCN([C@@H]2CN(C(=O)CCn3cnnn3)C[C@H]2O)CC1 ZINC000257221847 373151142 /nfs/dbraw/zinc/15/11/42/373151142.db2.gz DQUGKNLXEFJIHZ-VXGBXAGGSA-N 1 1 309.374 -2.118 40 0 DAABMO CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)ccc2=O)CC[N@@H+](C)C1 ZINC000257268018 373151987 /nfs/dbraw/zinc/15/19/87/373151987.db2.gz MJXCMOHWOORLKV-GFCCVEGCSA-N 1 1 321.381 -1.312 40 0 DAABMO CNC(=O)[C@H]1CN(C(=O)Cn2cccnc2=O)CC[N@@H+](C)C1 ZINC000257232345 373152396 /nfs/dbraw/zinc/15/23/96/373152396.db2.gz GKMSLENSKISTPE-LLVKDONJSA-N 1 1 307.354 -1.621 40 0 DAABMO Cc1nn(C)cc1S(=O)(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257258971 373153035 /nfs/dbraw/zinc/15/30/35/373153035.db2.gz KWGSDVYOIGKEDR-SNVBAGLBSA-N 1 1 315.399 -1.234 40 0 DAABMO Cc1nn(C)cc1S(=O)(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257258971 373153045 /nfs/dbraw/zinc/15/30/45/373153045.db2.gz KWGSDVYOIGKEDR-SNVBAGLBSA-N 1 1 315.399 -1.234 40 0 DAABMO COCC[N@H+]1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1 ZINC000257319337 373156223 /nfs/dbraw/zinc/15/62/23/373156223.db2.gz VRYCHTYXYYHMSG-NSHDSACASA-N 1 1 307.416 -1.086 40 0 DAABMO O=C(NC[C@H]1OC[C@@H]([NH2+]C2COC2)[C@@H]1O)N1CCOCC1 ZINC000077265458 373308231 /nfs/dbraw/zinc/30/82/31/373308231.db2.gz CDLLURRAPPVRQG-UTUOFQBUSA-N 1 1 301.343 -1.855 40 0 biogenic,in-vitro DAABMO CS(=O)(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccn2)[C@@H]1O ZINC000077264514 373309798 /nfs/dbraw/zinc/30/97/98/373309798.db2.gz VHQDIVJIXPQZBY-UTUOFQBUSA-N 1 1 301.368 -1.151 40 0 biogenic,in-vitro DAABMO O=C(C[NH2+][C@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000039287081 183016670 /nfs/dbraw/zinc/01/66/70/183016670.db2.gz BLQYCVRFYJHMMF-DTWKUNHWSA-N 1 1 310.397 -1.934 40 0 DAABMO COC[C@H]1CCC[N@H+]1C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O ZINC000514289081 257216023 /nfs/dbraw/zinc/21/60/23/257216023.db2.gz SNBJSZWTHJQWKS-NOOOWODRSA-N 1 1 308.400 -1.225 40 0 biogenic,in-vitro DAABMO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C)C2)C1 ZINC000514289133 257216586 /nfs/dbraw/zinc/21/65/86/257216586.db2.gz IGVPTILYPUTRAB-QWHCGFSZSA-N 1 1 310.398 -1.526 40 0 biogenic,in-vitro DAABMO CC(=O)NCCC(=O)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C)C2)C1 ZINC000514289133 257216587 /nfs/dbraw/zinc/21/65/87/257216587.db2.gz IGVPTILYPUTRAB-QWHCGFSZSA-N 1 1 310.398 -1.526 40 0 biogenic,in-vitro DAABMO C[N@@H+]1CCO[C@@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1 ZINC000257246519 409398487 /nfs/dbraw/zinc/39/84/87/409398487.db2.gz IUMAAIAFNGVDRE-GFCCVEGCSA-N 1 1 305.400 -1.189 40 0 DAABMO C[N@H+]1CCO[C@@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1 ZINC000257246519 409398493 /nfs/dbraw/zinc/39/84/93/409398493.db2.gz IUMAAIAFNGVDRE-GFCCVEGCSA-N 1 1 305.400 -1.189 40 0 DAABMO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(C)C2)C1 ZINC000514289131 278097627 /nfs/dbraw/zinc/09/76/27/278097627.db2.gz IGVPTILYPUTRAB-CHWSQXEVSA-N 1 1 310.398 -1.526 40 0 biogenic,in-vitro DAABMO CC(=O)NCCC(=O)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(C)C2)C1 ZINC000514289131 278097628 /nfs/dbraw/zinc/09/76/28/278097628.db2.gz IGVPTILYPUTRAB-CHWSQXEVSA-N 1 1 310.398 -1.526 40 0 biogenic,in-vitro DAABMO C[N@@H+](CCO)[C@@H]1[C@@H](O)[C@H](Oc2cccnc2)C[C@H]1NC(N)=O ZINC000257287168 203013924 /nfs/dbraw/zinc/01/39/24/203013924.db2.gz POULULNHRSPXNT-NDBYEHHHSA-N 1 1 310.354 -1.077 40 0 DAABMO C[C@@]1(O)C[N@@H+](CC(N)=O)CC[C@H]1n1cnc2c1ncnc2N ZINC000257341141 203062366 /nfs/dbraw/zinc/06/23/66/203062366.db2.gz ZIZNSMPJIHVLCG-AMIZOPFISA-N 1 1 305.342 -1.108 40 0 DAABMO C[NH+]1CCN(c2nc3c(nc[nH]c3=O)n2C[C@@H](O)CO)CC1 ZINC000006564874 372769297 /nfs/dbraw/zinc/76/92/97/372769297.db2.gz FJNVGMNGKSWXNQ-SECBINFHSA-N 1 1 308.342 -1.775 40 0 DAABMO NC(=O)C[C@H]([NH3+])C(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1 ZINC000585283773 372847887 /nfs/dbraw/zinc/84/78/87/372847887.db2.gz DPJOJDUFULQYSV-COPLHBTASA-N 1 1 320.349 -1.438 40 0 DAABMO CN(C)C(=O)CN1CCC([N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585292121 372849133 /nfs/dbraw/zinc/84/91/33/372849133.db2.gz YIWJKKDIEYURMZ-NFAWXSAZSA-N 1 1 315.414 -1.409 40 0 DAABMO CN1CCCN(C(=O)[C@H]2O[C@@H](C[NH3+])[C@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000585286778 372850908 /nfs/dbraw/zinc/85/09/08/372850908.db2.gz UTZKCONVHOZPNJ-HGCLJGPKSA-N 1 1 303.359 -3.041 40 0 DAABMO CS(=O)(=O)NCC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257235239 373152032 /nfs/dbraw/zinc/15/20/32/373152032.db2.gz GWZYRMPHRDNTHV-LBPRGKRZSA-N 1 1 321.399 -2.169 40 0 DAABMO CC(=O)N1CC[N@H+](CC(=O)N2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257266012 373153070 /nfs/dbraw/zinc/15/30/70/373153070.db2.gz MBFQNVZTENUHMN-LBPRGKRZSA-N 1 1 312.370 -1.889 40 0 DAABMO CC(=O)N1CC[N@@H+](CC(=O)N2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257266012 373153078 /nfs/dbraw/zinc/15/30/78/373153078.db2.gz MBFQNVZTENUHMN-LBPRGKRZSA-N 1 1 312.370 -1.889 40 0 DAABMO CS(=O)(=O)N1CC[N@H+](C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257273961 373153398 /nfs/dbraw/zinc/15/33/98/373153398.db2.gz NIXOCHWGUAHPAY-SNVBAGLBSA-N 1 1 305.400 -1.156 40 0 DAABMO COCC(=O)NC[C@H]1OC[C@@H](NC2CC[NH+](C)CC2)[C@@H]1O ZINC000096296137 373668694 /nfs/dbraw/zinc/66/86/94/373668694.db2.gz BAMIMZJJGNFRSB-BZPMIXESSA-N 1 1 301.387 -1.439 40 0 biogenic,in-vitro DAABMO C[N@H+]1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@H](C(N)=O)C1 ZINC000257208065 409397466 /nfs/dbraw/zinc/39/74/66/409397466.db2.gz BKNXZEVAPBAGIB-NSHDSACASA-N 1 1 318.443 -1.241 40 0 DAABMO CN1CC[N@H+](C2CCN(S(C)(=O)=O)CC2)C[C@@H](C(N)=O)C1 ZINC000257208065 409397476 /nfs/dbraw/zinc/39/74/76/409397476.db2.gz BKNXZEVAPBAGIB-NSHDSACASA-N 1 1 318.443 -1.241 40 0 DAABMO C[NH+]1CCN([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)C[C@H]2O)CC1 ZINC000257274645 409398608 /nfs/dbraw/zinc/39/86/08/409398608.db2.gz NLYUQLCCOWCQFL-VXGBXAGGSA-N 1 1 315.399 -1.609 40 0 DAABMO CNC(=O)[C@@H]1CN(S(=O)(=O)N2CCOCC2)CC[N@@H+](C)C1 ZINC000257240264 277013864 /nfs/dbraw/zinc/01/38/64/277013864.db2.gz HSUBDPAWRXAXIR-NSHDSACASA-N 1 1 320.415 -1.827 40 0 DAABMO O=C(Cn1cccnc1=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257267427 279803054 /nfs/dbraw/zinc/80/30/54/279803054.db2.gz MHGXQULBFCAXQN-HNNXBMFYSA-N 1 1 322.365 -1.461 40 0 DAABMO Cn1ccnc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O ZINC001534639846 929968036 /nfs/dbraw/zinc/96/80/36/929968036.db2.gz KYYWAXLGJQUBIZ-ZGYLKHSLSA-N 1 1 306.326 -1.173 40 0 DAABMO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000002554967 372764466 /nfs/dbraw/zinc/76/44/66/372764466.db2.gz CQZWLVDDIOZTJI-RYUDHWBXSA-N 1 1 320.397 -1.210 40 0 DAABMO CNC(=O)CN1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585291266 372850860 /nfs/dbraw/zinc/85/08/60/372850860.db2.gz OBXYBNJUPRWEHF-NFAWXSAZSA-N 1 1 315.414 -1.503 40 0 DAABMO CNC(=O)CN1CCC(C[N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585291266 372850866 /nfs/dbraw/zinc/85/08/66/372850866.db2.gz OBXYBNJUPRWEHF-NFAWXSAZSA-N 1 1 315.414 -1.503 40 0 DAABMO Cc1nn(C)cc1S(=O)(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257258970 373151089 /nfs/dbraw/zinc/15/10/89/373151089.db2.gz KWGSDVYOIGKEDR-JTQLQIEISA-N 1 1 315.399 -1.234 40 0 DAABMO Cc1nn(C)cc1S(=O)(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257258970 373151104 /nfs/dbraw/zinc/15/11/04/373151104.db2.gz KWGSDVYOIGKEDR-JTQLQIEISA-N 1 1 315.399 -1.234 40 0 DAABMO NC(=O)CC[N@H+]1CCOC[C@](O)(CNC(=O)c2cnco2)C1 ZINC000257269657 373151430 /nfs/dbraw/zinc/15/14/30/373151430.db2.gz MQVFWNROWNHHSA-ZDUSSCGKSA-N 1 1 312.326 -1.657 40 0 DAABMO C[NH+]1CCN(C[C@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1 ZINC000257267290 373152631 /nfs/dbraw/zinc/15/26/31/373152631.db2.gz MGQAOUXAXMKNLM-CQSZACIVSA-N 1 1 323.401 -1.726 40 0 DAABMO CCN1CCN(CC(=O)N2CC[N@H+](C)C[C@@H](C(N)=O)C2)CC1 ZINC000257223421 373153224 /nfs/dbraw/zinc/15/32/24/373153224.db2.gz DXHKOAODPUOQDM-CYBMUJFWSA-N 1 1 311.430 -1.501 40 0 DAABMO CCN1CCN(CC(=O)N2CC[N@@H+](C)C[C@@H](C(N)=O)C2)CC1 ZINC000257223421 373153232 /nfs/dbraw/zinc/15/32/32/373153232.db2.gz DXHKOAODPUOQDM-CYBMUJFWSA-N 1 1 311.430 -1.501 40 0 DAABMO CS(=O)(=O)N1CC[N@H+](C2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257273960 373153270 /nfs/dbraw/zinc/15/32/70/373153270.db2.gz NIXOCHWGUAHPAY-JTQLQIEISA-N 1 1 305.400 -1.156 40 0 DAABMO COCC(=O)N[C@H]1CO[C@@H](C[N@@H+]2CCC[C@@H]2COC)[C@@H]1O ZINC000514288751 257216494 /nfs/dbraw/zinc/21/64/94/257216494.db2.gz BWRJJRTZAAROCF-OWTLIXCDSA-N 1 1 302.371 -1.012 40 0 biogenic,in-vitro DAABMO CCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC(N)=O)n(C)c1=O ZINC000010329105 545641089 /nfs/dbraw/zinc/64/10/89/545641089.db2.gz NTWZVZQKNVXJTI-UHFFFAOYSA-N 1 1 319.325 -1.402 40 0 DAABMO COC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C)CC1 ZINC000020800260 545643232 /nfs/dbraw/zinc/64/32/32/545643232.db2.gz CHSSFIDBOPMZFL-NSHDSACASA-N 1 1 312.370 -1.876 40 0 DAABMO COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](C)CC1 ZINC000020800264 545643751 /nfs/dbraw/zinc/64/37/51/545643751.db2.gz CHSSFIDBOPMZFL-LLVKDONJSA-N 1 1 312.370 -1.876 40 0 DAABMO O=C(c1ccc(=O)[nH]n1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257327021 203050924 /nfs/dbraw/zinc/05/09/24/203050924.db2.gz WZOCUOGTIYJIPX-AWEZNQCLSA-N 1 1 308.338 -1.321 40 0 DAABMO CNC(=O)CN1CCC([N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585291510 372850955 /nfs/dbraw/zinc/85/09/55/372850955.db2.gz PPMRUEKMSXWVHZ-BZPMIXESSA-N 1 1 301.387 -1.751 40 0 DAABMO CN1CCN(Cc2nnc(CN3CC[NH+](C)CC3)n2N)CC1 ZINC000225149067 373087911 /nfs/dbraw/zinc/08/79/11/373087911.db2.gz MNSRTJIGQLPPOM-UHFFFAOYSA-N 1 1 308.434 -1.513 40 0 DAABMO CC(=O)N1CC[N@H+](CC(=O)N2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257266011 373151917 /nfs/dbraw/zinc/15/19/17/373151917.db2.gz MBFQNVZTENUHMN-GFCCVEGCSA-N 1 1 312.370 -1.889 40 0 DAABMO CC(=O)N1CC[N@@H+](CC(=O)N2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257266011 373151923 /nfs/dbraw/zinc/15/19/23/373151923.db2.gz MBFQNVZTENUHMN-GFCCVEGCSA-N 1 1 312.370 -1.889 40 0 DAABMO CCN1CCN(CC(=O)N2CC[N@H+](C)C[C@H](C(N)=O)C2)CC1 ZINC000257223422 373152580 /nfs/dbraw/zinc/15/25/80/373152580.db2.gz DXHKOAODPUOQDM-ZDUSSCGKSA-N 1 1 311.430 -1.501 40 0 DAABMO CCN1CCN(CC(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)CC1 ZINC000257223422 373152586 /nfs/dbraw/zinc/15/25/86/373152586.db2.gz DXHKOAODPUOQDM-ZDUSSCGKSA-N 1 1 311.430 -1.501 40 0 DAABMO COCC[N@H+]1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1 ZINC000257319336 373155332 /nfs/dbraw/zinc/15/53/32/373155332.db2.gz VRYCHTYXYYHMSG-LLVKDONJSA-N 1 1 307.416 -1.086 40 0 DAABMO C[NH+]1CCC(N[C@@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2O)CC1 ZINC000077265409 373310309 /nfs/dbraw/zinc/31/03/09/373310309.db2.gz LLCNGROOFCEEOZ-UTUOFQBUSA-N 1 1 307.416 -1.652 40 0 biogenic,in-vitro DAABMO O=C(C[NH2+][C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000039287080 183016738 /nfs/dbraw/zinc/01/67/38/183016738.db2.gz BLQYCVRFYJHMMF-RKDXNWHRSA-N 1 1 310.397 -1.934 40 0 DAABMO CC(=O)N1CCC([N@H+]2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1 ZINC000257305156 409399638 /nfs/dbraw/zinc/39/96/38/409399638.db2.gz SORBSWSIPJZTKS-VXGBXAGGSA-N 1 1 305.400 -1.408 40 0 DAABMO CNC(=O)[C@H]1CN(S(=O)(=O)c2cn[nH]c2)CC[N@H+](C)C1 ZINC000257220478 277009617 /nfs/dbraw/zinc/00/96/17/277009617.db2.gz DKZXUOOZRPHMBP-SECBINFHSA-N 1 1 301.372 -1.292 40 0 DAABMO CNC(=O)[C@H]1CN(S(=O)(=O)c2cn[nH]c2)CC[N@@H+](C)C1 ZINC000257220478 277009618 /nfs/dbraw/zinc/00/96/18/277009618.db2.gz DKZXUOOZRPHMBP-SECBINFHSA-N 1 1 301.372 -1.292 40 0 DAABMO C[NH+]1CCC(N[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)CC1 ZINC000952844774 781533258 /nfs/dbraw/zinc/53/32/58/781533258.db2.gz YSLFPKQSVHVMET-XGFWRYKXSA-N 1 1 309.370 -1.012 40 0 biogenic,in-vitro DAABMO C[N@@H+]1CCO[C@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1 ZINC000257246520 283036882 /nfs/dbraw/zinc/03/68/82/283036882.db2.gz IUMAAIAFNGVDRE-LBPRGKRZSA-N 1 1 305.400 -1.189 40 0 DAABMO C[N@H+]1CCO[C@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1 ZINC000257246520 283036887 /nfs/dbraw/zinc/03/68/87/283036887.db2.gz IUMAAIAFNGVDRE-LBPRGKRZSA-N 1 1 305.400 -1.189 40 0 DAABMO O=C(c1c[nH]c(=O)[nH]c1=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257299845 203023463 /nfs/dbraw/zinc/02/34/63/203023463.db2.gz RRVKGICXQKUIIS-CQSZACIVSA-N 1 1 324.337 -1.203 40 0 DAABMO O=C(N[C@@H]1C[N@H+](CC2(O)CCOCC2)C[C@H]1O)c1ccn[nH]1 ZINC000257244666 284123838 /nfs/dbraw/zinc/12/38/38/284123838.db2.gz IMHRKUJTQYWCNU-VXGBXAGGSA-N 1 1 310.354 -1.274 40 0 DAABMO O=C1CO[C@]2(CN1c1cncnc1)COCC[N@@H+](CCO)C2 ZINC000096240247 372846744 /nfs/dbraw/zinc/84/67/44/372846744.db2.gz FKDNOPWEIZLZTD-CQSZACIVSA-N 1 1 308.338 -1.097 40 0 DAABMO O=C1CO[C@]2(CN1c1cncnc1)COCC[N@H+](CCO)C2 ZINC000096240247 372846748 /nfs/dbraw/zinc/84/67/48/372846748.db2.gz FKDNOPWEIZLZTD-CQSZACIVSA-N 1 1 308.338 -1.097 40 0 DAABMO CN(C)CC(=O)N1CCC([N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585288184 372849477 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