smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(C[C@@H](O)C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2c(=O)n(C)c1=O ZINC000001321513 555690041 /nfs/dbraw/zinc/69/00/41/555690041.db2.gz XMPHMHFQDVBJPN-ZNMIVQPWSA-N 1 0 426.477 -0.924 40 0 IBABRO Cn1c2ncn(C[C@H](O)C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2c(=O)n(C)c1=O ZINC000002096517 555742370 /nfs/dbraw/zinc/74/23/70/555742370.db2.gz XMPHMHFQDVBJPN-RRFJBIMHSA-N 1 0 426.477 -0.924 40 0 IBABRO C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003840097 291305669 /nfs/dbraw/zinc/30/56/69/291305669.db2.gz VTEDDHHVICXIKN-OUUBHVDSSA-N 1 0 446.548 -0.630 40 0 biogenic,in-vitro IBABRO Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@H]([NH+](C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O ZINC000005028821 556028915 /nfs/dbraw/zinc/02/89/15/556028915.db2.gz SQFUCRKGHXROBP-FKTWKVNYSA-N 1 0 428.441 -0.379 40 0 IBABRO Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@H]([NH+](C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O ZINC000005028822 556028872 /nfs/dbraw/zinc/02/88/72/556028872.db2.gz SQFUCRKGHXROBP-PKQIFIBESA-N 1 0 428.441 -0.379 40 0 IBABRO Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@@H]([NH+](C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O ZINC000005028824 556028923 /nfs/dbraw/zinc/02/89/23/556028923.db2.gz SQFUCRKGHXROBP-QBGGIVCHSA-N 1 0 428.441 -0.379 40 0 IBABRO Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@@H]([NH+](C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O ZINC000005028825 556029304 /nfs/dbraw/zinc/02/93/04/556029304.db2.gz SQFUCRKGHXROBP-MDNJMMKTSA-N 1 0 428.441 -0.379 40 0 IBABRO O=C(N[C@H]1CCCNC1=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1cccs1 ZINC000008299485 291308994 /nfs/dbraw/zinc/30/89/94/291308994.db2.gz HZEQLDKNWDVGRV-JKSUJKDBSA-N 1 0 447.561 -0.205 40 0 biogenic,in-vitro IBABRO C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)nn1 ZINC000008627190 291305495 /nfs/dbraw/zinc/30/54/95/291305495.db2.gz WAGDNAZDVTWHKL-IZZBFERCSA-N 1 0 448.499 -0.635 40 0 biogenic,in-vitro IBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@@H]1O ZINC000008643571 556195608 /nfs/dbraw/zinc/19/56/08/556195608.db2.gz KSKFONBKSXHAGY-XOSAIJSUSA-N 1 0 435.930 -0.825 40 0 biogenic,in-vitro IBABRO C[NH+](C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O ZINC000012603858 521779347 /nfs/dbraw/zinc/77/93/47/521779347.db2.gz KSKFONBKSXHAGY-HDEZJCGLSA-N 1 0 435.930 -0.825 40 0 biogenic,in-vitro IBABRO [NH3+]CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000013521530 556512091 /nfs/dbraw/zinc/51/20/91/556512091.db2.gz VMILMCIMLLYNMB-BZSNNMDCSA-N 1 0 447.536 -0.720 40 0 IBABRO O=C(C[C@@H]1O[C@H](C[NH2+]Cc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCCN1CCOCC1 ZINC000015675202 560095865 /nfs/dbraw/zinc/09/58/65/560095865.db2.gz STKSNMWHBBVQIT-KVPLUYHFSA-N 1 0 427.929 -0.243 40 0 biogenic,in-vitro IBABRO COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)[C@@H](C)O ZINC000015721616 523894582 /nfs/dbraw/zinc/89/45/82/523894582.db2.gz MFZRAYFMAYEDAV-XAJHFOFHSA-N 1 0 442.557 -0.551 40 0 IBABRO COc1cc(C[NH2+]CCNC(=O)c2nonc2N)cc(Br)c1OCC(N)=O ZINC000016195357 557470814 /nfs/dbraw/zinc/47/08/14/557470814.db2.gz BPTYAVYSPMITSZ-UHFFFAOYSA-N 1 0 443.258 -0.193 40 0 IBABRO COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CC[NH+](C)C)cc(OC)c1 ZINC000020464980 522695759 /nfs/dbraw/zinc/69/57/59/522695759.db2.gz FAJWOZPORXESRW-YDZRNGNQSA-N 1 0 426.514 -0.192 40 0 biogenic,in-vitro IBABRO COc1ccccc1N1CCN([C@H]2[C@@H](C[NH2+]C3CCN(C)CC3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465572 524561243 /nfs/dbraw/zinc/56/12/43/524561243.db2.gz XKHNZIAOSKIOPJ-WZYRSQIMSA-N 1 0 434.581 -0.010 40 0 biogenic,in-vitro IBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1 ZINC000022609760 521673582 /nfs/dbraw/zinc/67/35/82/521673582.db2.gz CBTXAAXLTXKQBC-SFHVURJKSA-N 1 0 447.536 -0.003 40 0 IBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1 ZINC000022609764 521674395 /nfs/dbraw/zinc/67/43/95/521674395.db2.gz CBTXAAXLTXKQBC-GOSISDBHSA-N 1 0 447.536 -0.003 40 0 IBABRO C[NH+]1CCN(CCCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1 ZINC000022829799 523896034 /nfs/dbraw/zinc/89/60/34/523896034.db2.gz MNHAHLWIQNQTPM-UHFFFAOYSA-N 1 0 426.539 -0.023 40 0 IBABRO COc1ccc(S(=O)(=O)NCCN2CC[NH+](C)CC2)cc1C(=O)N1CCOCC1 ZINC000022935138 525058687 /nfs/dbraw/zinc/05/86/87/525058687.db2.gz WEYHAKFXYDJAHC-UHFFFAOYSA-N 1 0 426.539 -0.307 40 0 IBABRO C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000031392922 568850834 /nfs/dbraw/zinc/85/08/34/568850834.db2.gz UIBASYXNWHWBOR-ZLIFDBKOSA-N 1 0 428.493 -0.865 40 0 IBABRO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000036092293 556271836 /nfs/dbraw/zinc/27/18/36/556271836.db2.gz XMQSOOJRRVEHRO-IXDOHACOSA-N 1 0 434.541 -0.080 40 0 IBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(NC(C)=O)cc2)CC1 ZINC000038784385 556619688 /nfs/dbraw/zinc/61/96/88/556619688.db2.gz NIAVPDSPSAKWCI-IBGZPJMESA-N 1 0 444.536 -0.062 40 0 IBABRO CC[NH+]1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(NC(C)=O)cc2)CC1 ZINC000038784388 556619672 /nfs/dbraw/zinc/61/96/72/556619672.db2.gz NIAVPDSPSAKWCI-LJQANCHMSA-N 1 0 444.536 -0.062 40 0 IBABRO COc1ccc(S(=O)(=O)NC2=NCN(CCC[NH+]3CCN(C)CC3)CN2)cc1OC ZINC000040387065 556636097 /nfs/dbraw/zinc/63/60/97/556636097.db2.gz AKIKCHYHEDPILZ-UHFFFAOYSA-N 1 0 440.570 -0.204 40 0 IBABRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000059889571 556805142 /nfs/dbraw/zinc/80/51/42/556805142.db2.gz FEARKJXFXOBPLB-BZSNNMDCSA-N 1 0 447.536 -0.615 40 0 IBABRO CNC(=O)CN1Cc2c(C(=O)N3CC[C@H]([NH+](C)C)C3)ncn2-c2ccccc2S1(=O)=O ZINC000096147476 557177303 /nfs/dbraw/zinc/17/73/03/557177303.db2.gz NKAZGSBBRGKKJP-AWEZNQCLSA-N 1 0 446.533 -0.101 40 0 IBABRO CNC(=O)CN1Cc2c(C(=O)N3CC[C@@H]([NH+](C)C)C3)ncn2-c2ccccc2S1(=O)=O ZINC000096147477 557177294 /nfs/dbraw/zinc/17/72/94/557177294.db2.gz NKAZGSBBRGKKJP-CQSZACIVSA-N 1 0 446.533 -0.101 40 0 IBABRO CN(C)C(=O)CN1Cc2c(C(=O)NCC[NH+](C)C)ncn2-c2ccccc2S1(=O)=O ZINC000096147541 557177569 /nfs/dbraw/zinc/17/75/69/557177569.db2.gz OIPVJKAQPNTJRT-UHFFFAOYSA-N 1 0 434.522 -0.244 40 0 IBABRO CNC(=O)CN1Cc2c(C(=O)N(C)CC[NH+](C)C)ncn2-c2ccccc2S1(=O)=O ZINC000096266240 557192521 /nfs/dbraw/zinc/19/25/21/557192521.db2.gz OZTZQOYICOAJPN-UHFFFAOYSA-N 1 0 434.522 -0.244 40 0 IBABRO CN1CCN(S(C)(=O)=O)C[C@H]1c1nnc2ccc(C(=O)N3CCC[N@H+](C)CC3)cn21 ZINC000096267992 557193627 /nfs/dbraw/zinc/19/36/27/557193627.db2.gz CQMJYILDXNYNKU-INIZCTEOSA-N 1 0 435.554 -0.245 40 0 IBABRO CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)N3CCC[N@H+](C)CC3)cn21 ZINC000096267993 557193587 /nfs/dbraw/zinc/19/35/87/557193587.db2.gz CQMJYILDXNYNKU-MRXNPFEDSA-N 1 0 435.554 -0.245 40 0 IBABRO CN(C)S(=O)(=O)c1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(C)(=O)=O)cc1 ZINC000219148262 557227898 /nfs/dbraw/zinc/22/78/98/557227898.db2.gz FGCRAMJVAFEJLF-UHFFFAOYSA-N 1 0 432.568 -0.087 40 0 IBABRO CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(N4CCOCC4)cn[nH+]3)CC2)CC1 ZINC000224321399 568918453 /nfs/dbraw/zinc/91/84/53/568918453.db2.gz GXNCOGBXULBQCY-UHFFFAOYSA-N 1 0 438.554 -0.367 40 0 IBABRO CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cn[nH+]c(N4CCOCC4)c3)CC2)CC1 ZINC000224330575 568920965 /nfs/dbraw/zinc/92/09/65/568920965.db2.gz OGMMMNRNLUCYBQ-UHFFFAOYSA-N 1 0 438.554 -0.367 40 0 IBABRO COc1ncccc1C[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O ZINC000225516838 291306708 /nfs/dbraw/zinc/30/67/08/291306708.db2.gz FRVJRNIDFPUQSA-PNDFQMOFSA-N 1 0 431.493 -0.094 40 0 biogenic,in-vitro IBABRO CC(=O)N1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4cnn(C)c4)O[C@@H]3[C@@H]2O)CC1 ZINC000225517374 291304873 /nfs/dbraw/zinc/30/48/73/291304873.db2.gz WLAFATOKJMSPCL-VXXGZENSSA-N 1 0 435.525 -0.687 40 0 biogenic,in-vitro IBABRO COc1ncccc1C[NH2+]C[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O ZINC000225519818 291306758 /nfs/dbraw/zinc/30/67/58/291306758.db2.gz QNZVBCNLIUYGIK-AFJOWOCMSA-N 1 0 431.493 -0.094 40 0 biogenic,in-vitro IBABRO CC(=O)N1CCC([NH2+]C[C@H]2O[C@@H]3C[C@@H](CC(=O)NCc4nccn4C)O[C@@H]3[C@@H]2O)CC1 ZINC000225520462 291304876 /nfs/dbraw/zinc/30/48/76/291304876.db2.gz KSQYAMUIYXPZFR-RMEVAOCFSA-N 1 0 435.525 -0.687 40 0 biogenic,in-vitro IBABRO O=S1(=O)NC[C@H](O)C[N@H+](CC2CC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21 ZINC000253401901 569264957 /nfs/dbraw/zinc/26/49/57/569264957.db2.gz NRPBOUNKLPIWQZ-LJCCNALRSA-N 1 0 426.535 -0.068 40 0 IBABRO Cc1cn([C@H]2CN(C(=O)c3cccc(OCC[NH3+])c3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257204465 568667380 /nfs/dbraw/zinc/66/73/80/568667380.db2.gz AUSMPIGPYQWPFJ-KUDFPVQQSA-N 1 0 432.477 -0.206 40 0 IBABRO Cc1cn([C@H]2CN(C(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O ZINC000257216448 568672714 /nfs/dbraw/zinc/67/27/14/568672714.db2.gz CUNXTJJRAPYVHL-JJDSTIRJSA-N 1 0 432.477 -0.582 40 0 IBABRO [NH3+]CCCOc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)cc1 ZINC000257224853 568676294 /nfs/dbraw/zinc/67/62/94/568676294.db2.gz FDRPLHFEYIICTC-QBPKDAKJSA-N 1 0 436.440 -0.329 40 0 IBABRO [NH3+]CCCOc1cccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)c1 ZINC000257224964 568676431 /nfs/dbraw/zinc/67/64/31/568676431.db2.gz FEDUYENJKJBYGR-QBPKDAKJSA-N 1 0 436.440 -0.329 40 0 IBABRO COCC(=O)NC[C@]1(O)C[N@H+](Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O ZINC000257226559 556708642 /nfs/dbraw/zinc/70/86/42/556708642.db2.gz FLDOZIVXSARSGA-KNQAVFIVSA-N 1 0 435.521 -0.252 40 0 IBABRO CN(C(=O)c1cccc(OCC[NH3+])c1)[C@H]1CC[C@@](O)(Cn2ccc(=O)[nH]c2=O)[C@H](O)C1 ZINC000257234208 568681003 /nfs/dbraw/zinc/68/10/03/568681003.db2.gz GSOSGZZDAHCRIE-LUQKVYGDSA-N 1 0 432.477 -0.297 40 0 IBABRO O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257236784 568682106 /nfs/dbraw/zinc/68/21/06/568682106.db2.gz HDTVCCWKBSAUNB-IIDMSEBBSA-N 1 0 435.525 -0.539 40 0 IBABRO C[C@@]1(O)C[C@H](O)CN(C(=O)c2cccc(OCC[NH3+])c2)C[C@H]1n1cnc2c1ncnc2N ZINC000257243082 568685194 /nfs/dbraw/zinc/68/51/94/568685194.db2.gz IFKAJLIXOKUXRZ-CMPZQBNXSA-N 1 0 441.492 -0.055 40 0 IBABRO C[C@]1(O)C[C@@H](O)CN(C(=O)c2cccc(OCC[NH3+])c2)C[C@@H]1n1cnc2c1ncnc2N ZINC000257243083 568685266 /nfs/dbraw/zinc/68/52/66/568685266.db2.gz IFKAJLIXOKUXRZ-ZJTDPSCFSA-N 1 0 441.492 -0.055 40 0 IBABRO C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(OCC[NH3+])cc2)C[C@H]1n1cnc2c1ncnc2N ZINC000257243131 568685234 /nfs/dbraw/zinc/68/52/34/568685234.db2.gz IFOWYYKZFDMAQT-CMPZQBNXSA-N 1 0 441.492 -0.055 40 0 IBABRO C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(OCC[NH3+])cc2)C[C@@H]1n1cnc2c1ncnc2N ZINC000257243132 568685237 /nfs/dbraw/zinc/68/52/37/568685237.db2.gz IFOWYYKZFDMAQT-ZJTDPSCFSA-N 1 0 441.492 -0.055 40 0 IBABRO C[C@]1(O)C[C@@H](O)CN(C(=O)c2ccc(C[NH3+])cc2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000257244849 568686187 /nfs/dbraw/zinc/68/61/87/568686187.db2.gz INBGXZQHWZZQDQ-CKNLXJGOSA-N 1 0 426.481 -0.352 40 0 IBABRO C[C@@]1(O)C[C@H](O)CN(C(=O)c2ccc(C[NH3+])cc2)C[C@H]1n1cnc2c1nc(N)nc2N ZINC000257244850 568686190 /nfs/dbraw/zinc/68/61/90/568686190.db2.gz INBGXZQHWZZQDQ-LRDNONRASA-N 1 0 426.481 -0.352 40 0 IBABRO Nc1ncnc2c1ncn2[C@@H]1C[C@H](NC(=O)c2ccc(OCCC[NH3+])cc2)[C@H](O)[C@@H]1O ZINC000257246675 568686979 /nfs/dbraw/zinc/68/69/79/568686979.db2.gz IVFSITPLTRNLPS-HDEZJCGLSA-N 1 0 427.465 -0.399 40 0 IBABRO Nc1ncnc2c1ncn2[C@H]1C[C@@H](NC(=O)c2ccc(OCCC[NH3+])cc2)[C@@H](O)[C@H]1O ZINC000257246676 568687025 /nfs/dbraw/zinc/68/70/25/568687025.db2.gz IVFSITPLTRNLPS-WTTBNOFXSA-N 1 0 427.465 -0.399 40 0 IBABRO Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](NC(=O)c2cccc(OCC[NH3+])c2)[C@@H](O)[C@@H]1O ZINC000257258763 568692568 /nfs/dbraw/zinc/69/25/68/568692568.db2.gz KVLAMRFGEZHEAE-MUIFIZLQSA-N 1 0 427.465 -0.399 40 0 IBABRO O=C(NC[C@]1(O)CC[N@@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cnc[nH]1 ZINC000257258882 556712269 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