smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)S(=O)(=O)N1Cc2c[nH+]cn2[C@H](CC[NH+](C)C)C1 ZINC000306126782 231085598 /nfs/dbraw/zinc/08/55/98/231085598.db2.gz FFEXCTHCVYEESX-LLVKDONJSA-N 2 2 301.416 -0.002 40 0 DBABLP OC[C@@H]1O[C@H](C[NH2+]C2CCOCC2)[C@H]([NH+]2CCCCC2)[C@@H]1O ZINC000020465727 182220893 /nfs/dbraw/zinc/22/08/93/182220893.db2.gz CRZPOKMEBIHMSR-FXUDXRNXSA-N 2 2 314.426 -0.270 40 0 biogenic,in-vitro DBABLP C[NH+](C)CC(=O)N1Cc2ccnn2CC[C@H]1C[NH+]1CCOCC1 ZINC000585097332 374741155 /nfs/dbraw/zinc/74/11/55/374741155.db2.gz KGDOXFFXMNKKES-AWEZNQCLSA-N 2 2 321.425 -0.122 40 0 DBABLP Nc1nc(N)c2c([nH+]1)O[C@]1(CCN(C(=O)C3CC[NH2+]CC3)C1)C2 ZINC000257218212 377236162 /nfs/dbraw/zinc/23/61/62/377236162.db2.gz DCGQZRSBWQNUET-OAHLLOKOSA-N 2 2 318.381 -0.453 40 0 DBABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCN(C(=O)C3CC[NH2+]CC3)C1)O2 ZINC000257218212 377236169 /nfs/dbraw/zinc/23/61/69/377236169.db2.gz DCGQZRSBWQNUET-OAHLLOKOSA-N 2 2 318.381 -0.453 40 0 DBABLP Cc1[nH+]ccn1CCC(=O)N1CC[N@@H+](C(C)C)[C@H](C(N)=O)C1 ZINC000257243396 377237813 /nfs/dbraw/zinc/23/78/13/377237813.db2.gz IGUDSIGZIPFGPQ-ZDUSSCGKSA-N 2 2 307.398 -0.012 40 0 DBABLP Cc1[nH+]ccn1CCC(=O)N1CC[N@H+](C(C)C)[C@H](C(N)=O)C1 ZINC000257243396 377237822 /nfs/dbraw/zinc/23/78/22/377237822.db2.gz IGUDSIGZIPFGPQ-ZDUSSCGKSA-N 2 2 307.398 -0.012 40 0 DBABLP CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CC[NH+](C)CC2)[C@@H]1O ZINC000077265450 379828551 /nfs/dbraw/zinc/82/85/51/379828551.db2.gz JTVNSTMLJILXGM-MCIONIFRSA-N 2 2 314.430 -0.494 40 0 biogenic,in-vitro DBABLP CC[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)CC1 ZINC000257337016 279258717 /nfs/dbraw/zinc/25/87/17/279258717.db2.gz YQZOMICEIUWCFB-ZIAGYGMSSA-N 2 2 307.398 -0.331 40 0 DBABLP CC[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](NC(=O)c3ccn[nH]3)C2)CC1 ZINC000257337016 279258718 /nfs/dbraw/zinc/25/87/18/279258718.db2.gz YQZOMICEIUWCFB-ZIAGYGMSSA-N 2 2 307.398 -0.331 40 0 DBABLP Cc1cc(N2CCC(C(N)=O)([NH+]3CCOCC3)CC2)nc(N)[nH+]1 ZINC000019656917 374390004 /nfs/dbraw/zinc/39/00/04/374390004.db2.gz KMHXEUQLDCMTKV-UHFFFAOYSA-N 2 2 320.397 -0.476 40 0 DBABLP C[NH+](C)CCN1CCc2[nH+]cc(CNS(C)(=O)=O)n2CC1 ZINC000096197028 392490535 /nfs/dbraw/zinc/49/05/35/392490535.db2.gz ALBGTHVUVOVENS-UHFFFAOYSA-N 2 2 315.443 -0.648 40 0 DBABLP O=C(CCn1cc[nH+]c1)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257279327 377244420 /nfs/dbraw/zinc/24/44/20/377244420.db2.gz OGBVWKLEFDBHKL-UMVBOHGHSA-N 2 2 308.382 -0.387 40 0 DBABLP OCCNc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329067356 378411692 /nfs/dbraw/zinc/41/16/92/378411692.db2.gz YIFFXDBZXCZWSF-UHFFFAOYSA-N 2 2 307.398 -0.654 40 0 DBABLP O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2c[nH+]c[nH]2)[C@@H]1O)C1CCCC1 ZINC000077264068 379829481 /nfs/dbraw/zinc/82/94/81/379829481.db2.gz YPQVUGZBIROYOL-MCIONIFRSA-N 2 2 308.382 -0.066 40 0 biogenic,in-vitro DBABLP C[NH2+]CC(=O)N1CCC[C@@]2(Cc3c([nH+]c(N)nc3N)O2)CC1 ZINC000257336018 382542464 /nfs/dbraw/zinc/54/24/64/382542464.db2.gz YMUXKHLKDDXELS-AWEZNQCLSA-N 2 2 306.370 -0.453 40 0 DBABLP C[NH2+]CC(=O)N1CCC[C@@]2(Cc3c(nc(N)[nH+]c3N)O2)CC1 ZINC000257336018 382542469 /nfs/dbraw/zinc/54/24/69/382542469.db2.gz YMUXKHLKDDXELS-AWEZNQCLSA-N 2 2 306.370 -0.453 40 0 DBABLP C[NH+]1CCN([C@@H]2CN(C(=O)CCn3cc[nH+]c3)C[C@H]2O)CC1 ZINC000257241572 392895415 /nfs/dbraw/zinc/89/54/15/392895415.db2.gz HYOXLCWZCJLXQH-ZIAGYGMSSA-N 2 2 307.398 -0.908 40 0 DBABLP Cn1cc(C[NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cc[nH+]c3)[C@H]2O)cn1 ZINC000952844924 809005839 /nfs/dbraw/zinc/00/58/39/809005839.db2.gz UDJDIXMRKHAJKO-XGFWRYKXSA-N 2 2 305.338 -0.568 40 0 biogenic,in-vitro DBABLP C[N@H+](CC(=O)N1CC[NH+](C)C[C@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287454 203013681 /nfs/dbraw/zinc/01/36/81/203013681.db2.gz PQAXYHYGHUGLHK-AWEZNQCLSA-N 2 2 319.409 -0.611 40 0 DBABLP C[N@@H+](CC(=O)N1CC[NH+](C)C[C@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287454 203013684 /nfs/dbraw/zinc/01/36/84/203013684.db2.gz PQAXYHYGHUGLHK-AWEZNQCLSA-N 2 2 319.409 -0.611 40 0 DBABLP C[NH+](CC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287454 203013687 /nfs/dbraw/zinc/01/36/87/203013687.db2.gz PQAXYHYGHUGLHK-AWEZNQCLSA-N 2 2 319.409 -0.611 40 0 DBABLP C[NH+](CC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287454 203013690 /nfs/dbraw/zinc/01/36/90/203013690.db2.gz PQAXYHYGHUGLHK-AWEZNQCLSA-N 2 2 319.409 -0.611 40 0 DBABLP CNc1cc(N2CCC[C@](O)(CNC(=O)C[NH2+]C)C2)nc[nH+]1 ZINC000257289768 203015520 /nfs/dbraw/zinc/01/55/20/203015520.db2.gz QACHGUATTDTXSP-AWEZNQCLSA-N 2 2 308.386 -0.815 40 0 DBABLP CNc1cc(N2CCC[C@](O)(CNC(=O)C[NH2+]C)C2)[nH+]cn1 ZINC000257289768 203015522 /nfs/dbraw/zinc/01/55/22/203015522.db2.gz QACHGUATTDTXSP-AWEZNQCLSA-N 2 2 308.386 -0.815 40 0 DBABLP C[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)CC1 ZINC000257320648 203045297 /nfs/dbraw/zinc/04/52/97/203045297.db2.gz VXSVDUOHZSGQPI-HUUCEWRRSA-N 2 2 304.394 -0.049 40 0 DBABLP C[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)CC1 ZINC000257320648 203045301 /nfs/dbraw/zinc/04/53/01/203045301.db2.gz VXSVDUOHZSGQPI-HUUCEWRRSA-N 2 2 304.394 -0.049 40 0 DBABLP O[C@H](COCCOCC[NH+]1CCOCC1)C[NH+]1CCOCC1 ZINC000035061599 374469869 /nfs/dbraw/zinc/46/98/69/374469869.db2.gz TZZQGVUMVFEHSR-HNNXBMFYSA-N 2 2 318.414 -0.955 40 0 DBABLP O[C@@H](COCCOCC[NH+]1CCOCC1)C[NH+]1CCOCC1 ZINC000035061595 374470405 /nfs/dbraw/zinc/47/04/05/374470405.db2.gz TZZQGVUMVFEHSR-OAHLLOKOSA-N 2 2 318.414 -0.955 40 0 DBABLP Cc1[nH+]ccn1CCC(=O)N1CC[N@@H+](C(C)C)[C@@H](C(N)=O)C1 ZINC000257243395 377239121 /nfs/dbraw/zinc/23/91/21/377239121.db2.gz IGUDSIGZIPFGPQ-CYBMUJFWSA-N 2 2 307.398 -0.012 40 0 DBABLP Cc1[nH+]ccn1CCC(=O)N1CC[N@H+](C(C)C)[C@@H](C(N)=O)C1 ZINC000257243395 377239127 /nfs/dbraw/zinc/23/91/27/377239127.db2.gz IGUDSIGZIPFGPQ-CYBMUJFWSA-N 2 2 307.398 -0.012 40 0 DBABLP COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccncc2)[C@@H]1O ZINC000096533299 382612815 /nfs/dbraw/zinc/61/28/15/382612815.db2.gz SMLKJWMXUZPEPW-ARILJUKYSA-N 2 2 309.366 -0.740 40 0 biogenic,in-vitro DBABLP C[C@@H]1CC[NH2+]CC[C@@H]1[NH2+][C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000333757260 296576600 /nfs/dbraw/zinc/57/66/00/296576600.db2.gz AABUMKWWLFLUHI-PMPSAXMXSA-N 3 2 324.469 -0.103 40 0 DBABLP C[NH+]1CCC([NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cccn3)[C@H]2O)CC1 ZINC000952844625 809005874 /nfs/dbraw/zinc/00/58/74/809005874.db2.gz CEHDOSBEDBSUOX-ARILJUKYSA-N 2 2 308.382 -0.407 40 0 biogenic,in-vitro DBABLP CCc1[nH+]ccn1CC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257280296 203007581 /nfs/dbraw/zinc/00/75/81/203007581.db2.gz OKIJVKDPLDNPAK-XJKCOSOUSA-N 2 2 322.409 -0.214 40 0 DBABLP CC(=O)N[C@@]12C[N@H+](C)C[C@@H]1CC[NH+](Cc1c[nH]c(=O)[nH]c1=O)C2 ZINC000257337899 203060782 /nfs/dbraw/zinc/06/07/82/203060782.db2.gz YUYGALFZERJSRV-SWLSCSKDSA-N 2 2 321.381 -0.470 40 0 DBABLP CC(=O)N[C@@]12C[N@@H+](C)C[C@@H]1CC[NH+](Cc1c[nH]c(=O)[nH]c1=O)C2 ZINC000257337899 203060787 /nfs/dbraw/zinc/06/07/87/203060787.db2.gz YUYGALFZERJSRV-SWLSCSKDSA-N 2 2 321.381 -0.470 40 0 DBABLP CC(=O)N[C@@]12C[NH+](C)C[C@@H]1CC[N@H+](Cc1c[nH]c(=O)[nH]c1=O)C2 ZINC000257337899 203060792 /nfs/dbraw/zinc/06/07/92/203060792.db2.gz YUYGALFZERJSRV-SWLSCSKDSA-N 2 2 321.381 -0.470 40 0 DBABLP CC(=O)N[C@@]12C[NH+](C)C[C@@H]1CC[N@@H+](Cc1c[nH]c(=O)[nH]c1=O)C2 ZINC000257337899 203060794 /nfs/dbraw/zinc/06/07/94/203060794.db2.gz YUYGALFZERJSRV-SWLSCSKDSA-N 2 2 321.381 -0.470 40 0 DBABLP C[C@H]1OCC[NH2+][C@@H]1C(=O)Nc1ccc(N2CC[NH2+]CC2)cn1 ZINC000262246792 380178093 /nfs/dbraw/zinc/17/80/93/380178093.db2.gz SEUUEHOPKGECQK-RISCZKNCSA-N 2 2 305.382 -0.193 40 0 DBABLP COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)ccc1OCC(N)=O ZINC000022075337 533874734 /nfs/dbraw/zinc/87/47/34/533874734.db2.gz HVECMGCXQCZMTO-LLVKDONJSA-N 2 2 311.382 -0.381 40 0 DBABLP CN(C)S(=O)(=O)N1Cc2c[nH+]cn2[C@@H](CC[NH+](C)C)C1 ZINC000306126783 231086270 /nfs/dbraw/zinc/08/62/70/231086270.db2.gz FFEXCTHCVYEESX-NSHDSACASA-N 2 2 301.416 -0.002 40 0 DBABLP C[NH+](C)CC(=O)N1CCO[C@@H](c2nccc(C[NH+](C)C)n2)C1 ZINC000257325689 203049640 /nfs/dbraw/zinc/04/96/40/203049640.db2.gz WUBAJYPWGQHZOL-CYBMUJFWSA-N 2 2 307.398 0.000 40 0 DBABLP C[NH+]1CCN([C@@H]2CN(C(=O)CCCn3cc[nH+]c3)C[C@H]2O)CC1 ZINC000257246411 377241068 /nfs/dbraw/zinc/24/10/68/377241068.db2.gz ITZXBOKIVOAJRI-HUUCEWRRSA-N 2 2 321.425 -0.518 40 0 DBABLP O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2c[nH+]c[nH]2)[C@@H]1O)c1ccncc1 ZINC000077265284 379829286 /nfs/dbraw/zinc/82/92/86/379829286.db2.gz JAWBBKQNGVRXEU-MCIONIFRSA-N 2 2 317.349 -0.547 40 0 biogenic,in-vitro DBABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)C2C[NH2+]C2)CC1 ZINC000257321846 295369158 /nfs/dbraw/zinc/36/91/58/295369158.db2.gz WDMYDPXSUKIQGD-UHFFFAOYSA-N 2 2 304.354 -0.844 40 0 DBABLP Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)C3C[NH2+]C3)CC1)O2 ZINC000257321846 295369160 /nfs/dbraw/zinc/36/91/60/295369160.db2.gz WDMYDPXSUKIQGD-UHFFFAOYSA-N 2 2 304.354 -0.844 40 0 DBABLP Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]C3CC[NH+](C)CC3)[C@@H]2O)c1 ZINC000952844990 809006136 /nfs/dbraw/zinc/00/61/36/809006136.db2.gz XPGWILKIFBIPAB-DGXTUMSLSA-N 2 2 322.409 -0.099 40 0 biogenic,in-vitro DBABLP Cc1[nH+]ccn1CC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257327201 203051350 /nfs/dbraw/zinc/05/13/50/203051350.db2.gz XAKYXWSWNYLFCB-HNNXBMFYSA-N 2 2 308.382 -0.513 40 0 DBABLP Cc1[nH+]ccn1CC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257335117 203057872 /nfs/dbraw/zinc/05/78/72/203057872.db2.gz YISOFOMKBGHDPR-UMVBOHGHSA-N 2 2 308.382 -0.468 40 0 DBABLP C[N@H+](CC(=O)N1CC[NH+](C)C[C@@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287455 203014392 /nfs/dbraw/zinc/01/43/92/203014392.db2.gz PQAXYHYGHUGLHK-CQSZACIVSA-N 2 2 319.409 -0.611 40 0 DBABLP C[N@@H+](CC(=O)N1CC[NH+](C)C[C@@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287455 203014393 /nfs/dbraw/zinc/01/43/93/203014393.db2.gz PQAXYHYGHUGLHK-CQSZACIVSA-N 2 2 319.409 -0.611 40 0 DBABLP C[NH+](CC(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287455 203014396 /nfs/dbraw/zinc/01/43/96/203014396.db2.gz PQAXYHYGHUGLHK-CQSZACIVSA-N 2 2 319.409 -0.611 40 0 DBABLP C[NH+](CC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1)Cc1cccnc1 ZINC000257287455 203014399 /nfs/dbraw/zinc/01/43/99/203014399.db2.gz PQAXYHYGHUGLHK-CQSZACIVSA-N 2 2 319.409 -0.611 40 0 DBABLP CNc1cc(N2CCC[C@@](O)(CNC(=O)C[NH2+]C)C2)nc[nH+]1 ZINC000257289769 203016347 /nfs/dbraw/zinc/01/63/47/203016347.db2.gz QACHGUATTDTXSP-CQSZACIVSA-N 2 2 308.386 -0.815 40 0 DBABLP CNc1cc(N2CCC[C@@](O)(CNC(=O)C[NH2+]C)C2)[nH+]cn1 ZINC000257289769 203016349 /nfs/dbraw/zinc/01/63/49/203016349.db2.gz QACHGUATTDTXSP-CQSZACIVSA-N 2 2 308.386 -0.815 40 0 DBABLP C[NH+](C)CC(=O)N1CCO[C@H](c2nccc(C[NH+](C)C)n2)C1 ZINC000257325690 203048700 /nfs/dbraw/zinc/04/87/00/203048700.db2.gz WUBAJYPWGQHZOL-ZDUSSCGKSA-N 2 2 307.398 0.000 40 0 DBABLP CCc1[nH+]ccn1CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000585182240 374801022 /nfs/dbraw/zinc/80/10/22/374801022.db2.gz ZSLKQBGIFZNEAM-CHWSQXEVSA-N 2 2 308.382 -0.651 40 0 DBABLP CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3[nH+]ccn3C)CC[N@@H+]2C1 ZINC000096183261 374849176 /nfs/dbraw/zinc/84/91/76/374849176.db2.gz IAXPPZDIOVNXCM-UONOGXRCSA-N 2 2 321.425 -0.217 40 0 DBABLP CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3[nH+]ccn3C)CC[N@H+]2C1 ZINC000096183261 374849184 /nfs/dbraw/zinc/84/91/84/374849184.db2.gz IAXPPZDIOVNXCM-UONOGXRCSA-N 2 2 321.425 -0.217 40 0 DBABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)C[NH3+])C2)nc[nH+]1 ZINC000257243320 377237980 /nfs/dbraw/zinc/23/79/80/377237980.db2.gz IGJUVEVYOKRPFE-CQSZACIVSA-N 2 2 308.386 -0.733 40 0 DBABLP CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)C[NH3+])C2)[nH+]cn1 ZINC000257243320 377237987 /nfs/dbraw/zinc/23/79/87/377237987.db2.gz IGJUVEVYOKRPFE-CQSZACIVSA-N 2 2 308.386 -0.733 40 0 DBABLP C[C@@H]1CC[NH2+]CC[C@@H]1[NH2+][C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000333757257 378565867 /nfs/dbraw/zinc/56/58/67/378565867.db2.gz AABUMKWWLFLUHI-OAGGEKHMSA-N 3 2 324.469 -0.103 40 0 DBABLP C[NH+]1CCC([NH2+][C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(C3CC3)nn2)CC1 ZINC001549161916 1015706881 /nfs/dbraw/zinc/70/68/81/1015706881.db2.gz QGZNXOCDYPYYMA-ARFHVFGLSA-N 2 2 321.425 -0.032 40 0 DBABLP NC(=O)[C@@H]1CN(Cc2c[nH]c[nH+]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257302391 203028337 /nfs/dbraw/zinc/02/83/37/203028337.db2.gz SCTGCUKOSUBERJ-GFCCVEGCSA-N 2 2 307.398 -0.192 40 0 DBABLP NC(=O)[C@@H]1CN(Cc2c[nH]c[nH+]2)CC[N@H+](C2CCOCC2)C1 ZINC000257302391 203028340 /nfs/dbraw/zinc/02/83/40/203028340.db2.gz SCTGCUKOSUBERJ-GFCCVEGCSA-N 2 2 307.398 -0.192 40 0 DBABLP NC(=O)[C@@H]1CN(Cc2c[nH+]c[nH]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257302391 203028343 /nfs/dbraw/zinc/02/83/43/203028343.db2.gz SCTGCUKOSUBERJ-GFCCVEGCSA-N 2 2 307.398 -0.192 40 0 DBABLP NC(=O)[C@@H]1CN(Cc2c[nH+]c[nH]2)CC[N@H+](C2CCOCC2)C1 ZINC000257302391 203028347 /nfs/dbraw/zinc/02/83/47/203028347.db2.gz SCTGCUKOSUBERJ-GFCCVEGCSA-N 2 2 307.398 -0.192 40 0 DBABLP OC[C@@H]1O[C@H](C[NH2+]C2CCOCC2)[C@H]([NH+]2CCCC2)[C@@H]1O ZINC000020465048 182220643 /nfs/dbraw/zinc/22/06/43/182220643.db2.gz YKRMJWQUUVCFRP-CBBWQLFWSA-N 2 2 300.399 -0.660 40 0 biogenic,in-vitro DBABLP OCCCNc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000328965945 378411393 /nfs/dbraw/zinc/41/13/93/378411393.db2.gz CGXGROWWRVKCHK-UHFFFAOYSA-N 2 2 321.425 -0.264 40 0 DBABLP C[C@@H](CO)Nc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000328967240 378411409 /nfs/dbraw/zinc/41/14/09/378411409.db2.gz CRXCBDVGMMBPBE-LBPRGKRZSA-N 2 2 321.425 -0.265 40 0 DBABLP Cc1[nH+]ccn1CC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257327202 203051388 /nfs/dbraw/zinc/05/13/88/203051388.db2.gz XAKYXWSWNYLFCB-OAHLLOKOSA-N 2 2 308.382 -0.513 40 0 DBABLP O=C(C[NH+]1CCCCCC1)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257320199 203044950 /nfs/dbraw/zinc/04/49/50/203044950.db2.gz VVSPLCLOYXTPLH-HUUCEWRRSA-N 2 2 311.426 -0.234 40 0 DBABLP O=S(=O)(N1CC[NH2+]CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000064875656 257128072 /nfs/dbraw/zinc/12/80/72/257128072.db2.gz NCDUGDAPONNFTA-UHFFFAOYSA-N 2 2 324.450 -0.046 40 0 DBABLP Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)CCCN(C(=O)CC[NH3+])CC1 ZINC000257291767 392897306 /nfs/dbraw/zinc/89/73/06/392897306.db2.gz QINUAOQQXDKVJJ-AWEZNQCLSA-N 2 2 306.370 -0.324 40 0 DBABLP Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCCN(C(=O)CC[NH3+])CC1)O2 ZINC000257291767 392897309 /nfs/dbraw/zinc/89/73/09/392897309.db2.gz QINUAOQQXDKVJJ-AWEZNQCLSA-N 2 2 306.370 -0.324 40 0 DBABLP COCC(=O)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCOCC1 ZINC000020503793 182224777 /nfs/dbraw/zinc/22/47/77/182224777.db2.gz IVQNNBUAHNOOPB-SOUVJXGZSA-N 2 2 311.426 -0.208 40 0 biogenic,in-vitro DBABLP C[NH+](C)CC(=O)N1Cc2ccnn2CC[C@@H]1C[NH+]1CCOCC1 ZINC000585097336 374741296 /nfs/dbraw/zinc/74/12/96/374741296.db2.gz KGDOXFFXMNKKES-CQSZACIVSA-N 2 2 321.425 -0.122 40 0 DBABLP O=C(/C=C/C[NH+]1CCOCC1)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000585291274 374882509 /nfs/dbraw/zinc/88/25/09/374882509.db2.gz OIRWLHCPBBEJRM-OVKMHZHDSA-N 2 2 323.437 -0.021 40 0 DBABLP O=C(CCCn1cc[nH+]c1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257223610 377238130 /nfs/dbraw/zinc/23/81/30/377238130.db2.gz DYCODODLORPWDF-INIZCTEOSA-N 2 2 322.409 -0.041 40 0 DBABLP CN1[C@@H]2C[N@@H+](C3CC[NH+](C)CC3)C[C@@H]2OCCS1(=O)=O ZINC001534639773 1015258780 /nfs/dbraw/zinc/25/87/80/1015258780.db2.gz CAAFACNBDGXBPG-OLZOCXBDSA-N 2 2 303.428 -0.575 40 0 DBABLP CN1[C@@H]2C[N@H+](C3CC[NH+](C)CC3)C[C@@H]2OCCS1(=O)=O ZINC001534639773 1015258786 /nfs/dbraw/zinc/25/87/86/1015258786.db2.gz CAAFACNBDGXBPG-OLZOCXBDSA-N 2 2 303.428 -0.575 40 0 DBABLP NC(=O)[C@H]1CN(Cc2c[nH]c[nH+]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257302392 203027767 /nfs/dbraw/zinc/02/77/67/203027767.db2.gz SCTGCUKOSUBERJ-LBPRGKRZSA-N 2 2 307.398 -0.192 40 0 DBABLP NC(=O)[C@H]1CN(Cc2c[nH]c[nH+]2)CC[N@H+](C2CCOCC2)C1 ZINC000257302392 203027769 /nfs/dbraw/zinc/02/77/69/203027769.db2.gz SCTGCUKOSUBERJ-LBPRGKRZSA-N 2 2 307.398 -0.192 40 0 DBABLP NC(=O)[C@H]1CN(Cc2c[nH+]c[nH]2)CC[N@@H+](C2CCOCC2)C1 ZINC000257302392 203027773 /nfs/dbraw/zinc/02/77/73/203027773.db2.gz SCTGCUKOSUBERJ-LBPRGKRZSA-N 2 2 307.398 -0.192 40 0 DBABLP NC(=O)[C@H]1CN(Cc2c[nH+]c[nH]2)CC[N@H+](C2CCOCC2)C1 ZINC000257302392 203027777 /nfs/dbraw/zinc/02/77/77/203027777.db2.gz SCTGCUKOSUBERJ-LBPRGKRZSA-N 2 2 307.398 -0.192 40 0 DBABLP O=C(CC[NH+]1CCOCC1)N[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257334582 203055817 /nfs/dbraw/zinc/05/58/17/203055817.db2.gz YGNUYXWVYMAOMK-UMVBOHGHSA-N 2 2 308.382 -0.214 40 0 DBABLP CC(=O)N1CCC([NH+]2CC3(C2)C[N@H+](C)C[C@@H]2COCCN23)CC1 ZINC000604381826 376621718 /nfs/dbraw/zinc/62/17/18/376621718.db2.gz QJAYUVNCHPRGFW-MRXNPFEDSA-N 2 2 322.453 -0.302 40 0 biogenic,in-vitro DBABLP CC(=O)N1CCC([NH+]2CC3(C2)C[N@@H+](C)C[C@@H]2COCCN23)CC1 ZINC000604381826 376621724 /nfs/dbraw/zinc/62/17/24/376621724.db2.gz QJAYUVNCHPRGFW-MRXNPFEDSA-N 2 2 322.453 -0.302 40 0 biogenic,in-vitro DBABLP O=C(CCCn1cc[nH+]c1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257223611 377237516 /nfs/dbraw/zinc/23/75/16/377237516.db2.gz DYCODODLORPWDF-MRXNPFEDSA-N 2 2 322.409 -0.041 40 0 DBABLP CCc1[nH+]ccn1CC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257258390 377240860 /nfs/dbraw/zinc/24/08/60/377240860.db2.gz KTRDKSOIGBKSJY-INIZCTEOSA-N 2 2 322.409 -0.259 40 0 DBABLP C[C@H](CO)Nc1nc(NCC[NH+]2CCOCC2)cc(C2CC2)[nH+]1 ZINC000328967239 378412046 /nfs/dbraw/zinc/41/20/46/378412046.db2.gz CRXCBDVGMMBPBE-GFCCVEGCSA-N 2 2 321.425 -0.265 40 0 DBABLP C[NH2+]CC(=O)N1CCC[C@]2(Cc3c([nH+]c(N)nc3N)O2)CC1 ZINC000257336019 392897166 /nfs/dbraw/zinc/89/71/66/392897166.db2.gz YMUXKHLKDDXELS-CQSZACIVSA-N 2 2 306.370 -0.453 40 0 DBABLP C[NH2+]CC(=O)N1CCC[C@]2(Cc3c(nc(N)[nH+]c3N)O2)CC1 ZINC000257336019 392897171 /nfs/dbraw/zinc/89/71/71/392897171.db2.gz YMUXKHLKDDXELS-CQSZACIVSA-N 2 2 306.370 -0.453 40 0 DBABLP Nc1nc(N)c2c([nH+]1)O[C@]1(C2)CCCN(C(=O)CC[NH3+])CC1 ZINC000257291768 392897269 /nfs/dbraw/zinc/89/72/69/392897269.db2.gz QINUAOQQXDKVJJ-CQSZACIVSA-N 2 2 306.370 -0.324 40 0 DBABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CCCN(C(=O)CC[NH3+])CC1)O2 ZINC000257291768 392897279 /nfs/dbraw/zinc/89/72/79/392897279.db2.gz QINUAOQQXDKVJJ-CQSZACIVSA-N 2 2 306.370 -0.324 40 0 DBABLP CC(C)([NH3+])C(=O)N1CCC2(Cc3c([nH+]c(N)nc3N)O2)CC1 ZINC000257336774 203058465 /nfs/dbraw/zinc/05/84/65/203058465.db2.gz YPZIBEPBJXTTFA-UHFFFAOYSA-N 2 2 306.370 -0.326 40 0 DBABLP CC(C)([NH3+])C(=O)N1CCC2(Cc3c(nc(N)[nH+]c3N)O2)CC1 ZINC000257336774 203058469 /nfs/dbraw/zinc/05/84/69/203058469.db2.gz YPZIBEPBJXTTFA-UHFFFAOYSA-N 2 2 306.370 -0.326 40 0 DBABLP CNC(=O)CN1CCOCC12CC[NH+](Cc1c[nH+]c[nH]1)CC2 ZINC000096074661 374846474 /nfs/dbraw/zinc/84/64/74/374846474.db2.gz KHOYAIFHCBKCOE-UHFFFAOYSA-N 2 2 307.398 -0.178 40 0 DBABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)C[NH3+])C2)nc[nH+]1 ZINC000257243319 377238464 /nfs/dbraw/zinc/23/84/64/377238464.db2.gz IGJUVEVYOKRPFE-AWEZNQCLSA-N 2 2 308.386 -0.733 40 0 DBABLP CNc1cc(N2CCC[C@](O)(CN(C)C(=O)C[NH3+])C2)[nH+]cn1 ZINC000257243319 377238474 /nfs/dbraw/zinc/23/84/74/377238474.db2.gz IGJUVEVYOKRPFE-AWEZNQCLSA-N 2 2 308.386 -0.733 40 0 DBABLP O[C@@H]1[C@@H](n2cc[nH+]c2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]Cc1cncnc1 ZINC000952844831 809005973 /nfs/dbraw/zinc/00/59/73/809005973.db2.gz MLKVEALCYVMQPE-XGFWRYKXSA-N 2 2 303.322 -0.511 40 0 biogenic,in-vitro DBABLP CCc1[nH+]ccn1CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCOCC2)C1 ZINC000257345000 203066955 /nfs/dbraw/zinc/06/69/55/203066955.db2.gz ZZNILSVYYMNCEX-ZIAGYGMSSA-N 2 2 322.409 -0.261 40 0 DBABLP Cc1[nH+]ccn1CCC(=O)N1CC(C(=O)N2CC[NH+](C)CC2)C1 ZINC000019747453 182142663 /nfs/dbraw/zinc/14/26/63/182142663.db2.gz WBCLSJDPVXTIHA-UHFFFAOYSA-N 2 2 319.409 -0.186 40 0 DBABLP CCc1[nH+]ccn1CC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257258391 377240726 /nfs/dbraw/zinc/24/07/26/377240726.db2.gz KTRDKSOIGBKSJY-MRXNPFEDSA-N 2 2 322.409 -0.259 40 0 DBABLP COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)ccc1OCC(N)=O ZINC000022075339 533875301 /nfs/dbraw/zinc/87/53/01/533875301.db2.gz HVECMGCXQCZMTO-NSHDSACASA-N 2 2 311.382 -0.381 40 0 DBABLP Cc1[nH+]ccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2nccn2C)[C@@H]1O ZINC000952844642 809006173 /nfs/dbraw/zinc/00/61/73/809006173.db2.gz DSRQDBGGQCXFBO-DVLUHMITSA-N 2 2 319.365 -0.259 40 0 biogenic,in-vitro DBABLP CC[NH+]1CCC([N@@H+]2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257268539 377244707 /nfs/dbraw/zinc/24/47/07/377244707.db2.gz MMDZILOSIHVKMW-ZIAGYGMSSA-N 2 2 307.398 -0.331 40 0 DBABLP CC[NH+]1CCC([N@H+]2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257268539 377244709 /nfs/dbraw/zinc/24/47/09/377244709.db2.gz MMDZILOSIHVKMW-ZIAGYGMSSA-N 2 2 307.398 -0.331 40 0 DBABLP C[C@@H]1CC[NH2+]CC[C@H]1[NH2+][C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000333757246 378566158 /nfs/dbraw/zinc/56/61/58/378566158.db2.gz AABUMKWWLFLUHI-BZUAXINKSA-N 3 2 324.469 -0.103 40 0 DBABLP COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H]([NH2+]Cc2nccn2C)[C@H]1O ZINC000514288749 257216084 /nfs/dbraw/zinc/21/60/84/257216084.db2.gz BRIWQFVZXFZKIO-ORIJERBGSA-N 2 2 324.425 -0.251 40 0 biogenic,in-vitro DBABLP COC[C@H]1CCC[N@H+]1C[C@@H]1OC[C@H]([NH2+]Cc2nccn2C)[C@H]1O ZINC000514288749 257216085 /nfs/dbraw/zinc/21/60/85/257216085.db2.gz BRIWQFVZXFZKIO-ORIJERBGSA-N 2 2 324.425 -0.251 40 0 biogenic,in-vitro DBABLP C[C@@H]1CC[NH2+]CC[C@H]1[NH2+][C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000333757259 296577241 /nfs/dbraw/zinc/57/72/41/296577241.db2.gz AABUMKWWLFLUHI-OWCLPIDISA-N 3 2 324.469 -0.103 40 0 DBABLP COCC[NH2+][C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccccc2)[C@@H]1O ZINC000020463784 182221082 /nfs/dbraw/zinc/22/10/82/182221082.db2.gz KTRIJBHKQFSWJE-DGXTUMSLSA-N 2 2 308.378 -0.135 40 0 biogenic,in-vitro DBABLP Nc1nc(N)c2c([nH+]1)O[C@@]1(CCN(C(=O)C3CC[NH2+]CC3)C1)C2 ZINC000257218211 295369841 /nfs/dbraw/zinc/36/98/41/295369841.db2.gz DCGQZRSBWQNUET-HNNXBMFYSA-N 2 2 318.381 -0.453 40 0 DBABLP Nc1nc2c(c(N)[nH+]1)C[C@]1(CCN(C(=O)C3CC[NH2+]CC3)C1)O2 ZINC000257218211 295369845 /nfs/dbraw/zinc/36/98/45/295369845.db2.gz DCGQZRSBWQNUET-HNNXBMFYSA-N 2 2 318.381 -0.453 40 0 DBABLP