smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3 ZINC000085594152 291348118 /nfs/dbraw/zinc/34/81/18/291348118.db2.gz WSPXTELNVHBSFN-YHXZVLJRSA-N 0 1 443.496 2.589 1 30 biogenic,in-vitro IFEFMN Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@]1(C)O[C@@H]1C)C3 ZINC000085594152 291348121 /nfs/dbraw/zinc/34/81/21/291348121.db2.gz WSPXTELNVHBSFN-YHXZVLJRSA-N 0 1 443.496 2.589 1 30 biogenic,in-vitro IFEFMN CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccc3[N+](=O)[O-])n2)o1 ZINC000013557273 562993267 /nfs/dbraw/zinc/99/32/67/562993267.db2.gz REKANCUZFBVUJV-UHFFFAOYSA-N 0 1 428.474 2.726 1 30 IFEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000072173042 563165092 /nfs/dbraw/zinc/16/50/92/563165092.db2.gz VKCDPCCERFVJMZ-OAQYLSRUSA-N 0 1 433.899 2.987 1 30 IFEFMN N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CC3)c(=O)n3ccccc23)CC1 ZINC000095563393 563182933 /nfs/dbraw/zinc/18/29/33/563182933.db2.gz VQOODHMEHSFDIY-UHFFFAOYSA-N 0 1 427.508 2.644 1 30 IFEFMN CCN(CC)CCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1 ZINC000066079794 563157872 /nfs/dbraw/zinc/15/78/72/563157872.db2.gz NVNHXHHENPVCRD-UHFFFAOYSA-N 0 1 441.363 2.826 1 30 IFEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000072173043 563165149 /nfs/dbraw/zinc/16/51/49/563165149.db2.gz VKCDPCCERFVJMZ-NRFANRHFSA-N 0 1 433.899 2.987 1 30 IFEFMN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)CC#CCO)CC2 ZINC000020805153 563025134 /nfs/dbraw/zinc/02/51/34/563025134.db2.gz GCPWRAPSDFLJDR-IBGZPJMESA-N 0 1 439.508 2.663 3 30 IFEFMN C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC ZINC000028876493 563067650 /nfs/dbraw/zinc/06/76/50/563067650.db2.gz YSQJEBUGELTUQM-ZDUSSCGKSA-N 0 1 430.286 2.689 1 30 IFEFMN Cc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCN(C)CC1 ZINC000053064448 563140954 /nfs/dbraw/zinc/14/09/54/563140954.db2.gz WHORZAKGCVZZJV-UHFFFAOYSA-N 0 1 442.527 2.995 1 30 IFEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1 ZINC000096283306 563197174 /nfs/dbraw/zinc/19/71/74/563197174.db2.gz ITGGEZBXZCTHDU-RXVVDRJESA-N 0 1 436.466 2.656 1 30 IFEFMN COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c(O)c1 ZINC000012491010 562982508 /nfs/dbraw/zinc/98/25/08/562982508.db2.gz ZBEOXDOMNQUUKS-TZZQJPOUSA-N 0 1 444.528 2.596 3 30 IFEFMN CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2 ZINC000013728488 563001533 /nfs/dbraw/zinc/00/15/33/563001533.db2.gz SSMILKNOIRFJFA-UHFFFAOYSA-N 0 1 439.537 2.972 1 30 IFEFMN CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1 ZINC000014972093 563016653 /nfs/dbraw/zinc/01/66/53/563016653.db2.gz RZGXNMYCQHETTM-UHFFFAOYSA-N 0 1 435.576 2.531 1 30 IFEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 ZINC000040420338 563102039 /nfs/dbraw/zinc/10/20/39/563102039.db2.gz KYPUJSDJTKKTQO-NRFANRHFSA-N 0 1 433.899 2.987 1 30 IFEFMN C=CCN(Cc1ccc(C(=O)OC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070550 563118111 /nfs/dbraw/zinc/11/81/11/563118111.db2.gz OKFCXJQKVWKHNU-HSZRJFAPSA-N 0 1 442.466 2.919 1 30 IFEFMN CCCN1C(=O)NC2(CCN(Cc3cc4cnc(C#N)nc4n3CC(C)(C)C)CC2)C1=O ZINC000045495382 563134347 /nfs/dbraw/zinc/13/43/47/563134347.db2.gz ROOAZSFNNONQFB-UHFFFAOYSA-N 0 1 437.548 2.645 1 30 IFEFMN C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O ZINC000061922525 563149374 /nfs/dbraw/zinc/14/93/74/563149374.db2.gz PZOVVHZKRXAXNY-GLDPYIMESA-N 0 1 448.567 2.590 3 30 IFEFMN CC1CCN(c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 ZINC000029039431 563071933 /nfs/dbraw/zinc/07/19/33/563071933.db2.gz PRJJSPJHNDTYFZ-UHFFFAOYSA-N 0 1 437.544 2.754 1 30 IFEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1 ZINC000040420340 563102034 /nfs/dbraw/zinc/10/20/34/563102034.db2.gz KYPUJSDJTKKTQO-OAQYLSRUSA-N 0 1 433.899 2.987 1 30 IFEFMN CS(=O)(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2cccc3nc[nH]c32)cc1 ZINC000003938377 562939498 /nfs/dbraw/zinc/93/94/98/562939498.db2.gz BTEDJGZRXQWYSZ-YCPBAFNGSA-N 0 1 432.469 2.541 1 30 IFEFMN C=CCN(Cc1ccc(C(=O)OC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043070554 563118106 /nfs/dbraw/zinc/11/81/06/563118106.db2.gz OKFCXJQKVWKHNU-QHCPKHFHSA-N 0 1 442.466 2.919 1 30 IFEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000072174989 563165318 /nfs/dbraw/zinc/16/53/18/563165318.db2.gz HPSGNYRPLZTKLH-NRFANRHFSA-N 0 1 433.899 2.987 1 30 IFEFMN C=CCNCCS(=O)(=O)c1cccc(Nc2ncc(-c3ccc(OC)nc3)cn2)c1 ZINC000084731368 563178661 /nfs/dbraw/zinc/17/86/61/563178661.db2.gz RDOYVTMEYOPQJI-UHFFFAOYSA-N 0 1 425.514 2.840 1 30 IFEFMN N#Cc1ccc(-c2[nH]nc3c2Cc2ccc(OCCOCCN4CCOCC4)cc2-3)cn1 ZINC000028951621 563069715 /nfs/dbraw/zinc/06/97/15/563069715.db2.gz BJJMRIXZKWADIS-UHFFFAOYSA-N 0 1 431.496 2.642 1 30 IFEFMN O=C1NC(=O)[C@@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000040465047 563103901 /nfs/dbraw/zinc/10/39/01/563103901.db2.gz KSBCQRGNGOKXNK-GOSISDBHSA-N 0 1 425.409 2.999 1 30 IFEFMN COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c(O)c1 ZINC000012491005 562982524 /nfs/dbraw/zinc/98/25/24/562982524.db2.gz ZBEOXDOMNQUUKS-CVTTXWKISA-N 0 1 444.528 2.596 3 30 IFEFMN C=CCNC(=O)C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746910 563004175 /nfs/dbraw/zinc/00/41/75/563004175.db2.gz PCNDSKZUQDVAGU-OFAXGOBFSA-N 0 1 438.480 2.567 1 30 IFEFMN N#Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000029125950 563074455 /nfs/dbraw/zinc/07/44/55/563074455.db2.gz GHNMANZUSKEQAU-LJQANCHMSA-N 0 1 430.430 2.698 1 30 IFEFMN COC(=O)C=C1C(=O)NC(=S)N1N=Cc1c[nH]nc1-c1cc(Cl)sc1Cl ZINC000072179639 563166555 /nfs/dbraw/zinc/16/65/55/563166555.db2.gz JPIIYFHCDRRCJG-ZKHFANETSA-N 0 1 430.298 2.553 1 30 IFEFMN Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587730 562995798 /nfs/dbraw/zinc/99/57/98/562995798.db2.gz JNLVNYQWIZOKGL-UNMCSNQZSA-N 0 1 434.496 2.934 1 30 IFEFMN C=CCOc1cc(C)c(C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 ZINC000013735520 563002323 /nfs/dbraw/zinc/00/23/23/563002323.db2.gz CUHPPIMVEZCFHU-YKSBVNFPSA-N 0 1 437.584 2.992 1 30 IFEFMN O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000013835744 563012213 /nfs/dbraw/zinc/01/22/13/563012213.db2.gz KJBQTISDZZFFDE-LAUBAEHRSA-N 0 1 445.541 2.602 1 30 IFEFMN N[C@@H](CS)C(=O)Nc1ccc(NC(=O)C(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863778 563013486 /nfs/dbraw/zinc/01/34/86/563013486.db2.gz PWZGAZSWAVWKTN-IBGZPJMESA-N 0 1 447.516 2.935 1 30 IFEFMN CN1CCN(c2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1 ZINC000053213695 563141258 /nfs/dbraw/zinc/14/12/58/563141258.db2.gz JWNVJLOTJWLIAA-UHFFFAOYSA-N 0 1 427.512 2.892 1 30 IFEFMN N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N3CCCC3)c(=O)n3ccccc23)CC1 ZINC000095563694 563183016 /nfs/dbraw/zinc/18/30/16/563183016.db2.gz ASAKPTPDFNXOQN-UHFFFAOYSA-N 0 1 441.535 2.988 1 30 IFEFMN CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1 ZINC000014972098 563016620 /nfs/dbraw/zinc/01/66/20/563016620.db2.gz LCGRTAPRJZMTIT-UHFFFAOYSA-N 0 1 435.576 2.531 1 30 IFEFMN CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1 ZINC000014972076 563016633 /nfs/dbraw/zinc/01/66/33/563016633.db2.gz DNXUCHBIMIYWNQ-UHFFFAOYSA-N 0 1 447.587 2.817 1 30 IFEFMN CO[C@@H]1[C@H](OC(=O)N[C@H]2CN3CCC2CC3)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045302105 563129396 /nfs/dbraw/zinc/12/93/96/563129396.db2.gz MPKPPKTWWFWSBA-WUAZERAISA-N 0 1 434.577 2.883 1 30 IFEFMN Cc1cc(=O)c2c([O-])c3c(cc2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3 ZINC000085594150 291348162 /nfs/dbraw/zinc/34/81/62/291348162.db2.gz WSPXTELNVHBSFN-ZLWWUYCKSA-N 0 1 443.496 2.589 1 30 biogenic,in-vitro IFEFMN Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@@](C)(C1CC[NH2+]CC1)[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C3 ZINC000085594150 291348165 /nfs/dbraw/zinc/34/81/65/291348165.db2.gz WSPXTELNVHBSFN-ZLWWUYCKSA-N 0 1 443.496 2.589 1 30 biogenic,in-vitro IFEFMN N#Cc1c2ncnc(N3CCN(CCc4cccc([N+](=O)[O-])c4)CC3)c2n2c1CCCC2 ZINC000013559630 562993956 /nfs/dbraw/zinc/99/39/56/562993956.db2.gz JONDDYSAXIINNC-UHFFFAOYSA-N 0 1 431.500 2.912 1 30 IFEFMN CC(=O)NCc1ccc(-c2csc(NC(=N)NCCc3ccccc3NC(C)=O)n2)o1 ZINC000026734816 563036134 /nfs/dbraw/zinc/03/61/34/563036134.db2.gz MRSHJFIKDRGPSC-UHFFFAOYSA-N 0 1 440.529 2.776 1 30 IFEFMN C[C@@]1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O ZINC000029249250 563077322 /nfs/dbraw/zinc/07/73/22/563077322.db2.gz NSYFXMURKJWXBZ-VWLOTQADSA-N 0 1 449.530 2.711 1 30 IFEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000072174990 563165309 /nfs/dbraw/zinc/16/53/09/563165309.db2.gz HPSGNYRPLZTKLH-OAQYLSRUSA-N 0 1 433.899 2.987 1 30 IFEFMN COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCOCC2)c1 ZINC000095584957 563188739 /nfs/dbraw/zinc/18/87/39/563188739.db2.gz JEFKGXHALLRVBO-IBGZPJMESA-N 0 1 431.496 2.789 1 30 IFEFMN COCCCn1c(CN2c3ccccc3/C(=N\OCCN(C)C)C2=O)nc2ccccc21 ZINC000043059515 563117541 /nfs/dbraw/zinc/11/75/41/563117541.db2.gz CTFQBXHJZNQZSG-WNAAXNPUSA-N 0 1 435.528 2.902 1 30 IFEFMN CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1 ZINC000052996403 563140930 /nfs/dbraw/zinc/14/09/30/563140930.db2.gz CMHUUCSQZYWFET-UHFFFAOYSA-N 0 1 428.500 2.686 1 30 IFEFMN CN(O)C(=O)c1cc2c(CCCN3CCOCC3)cn(Cc3ccc(F)cc3)c2cn1 ZINC000064549636 563155748 /nfs/dbraw/zinc/15/57/48/563155748.db2.gz XLPCZIBBSFMJSC-UHFFFAOYSA-N 0 1 426.492 2.950 1 30 IFEFMN C=CCOc1cc(C)c(C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 ZINC000028002433 563049274 /nfs/dbraw/zinc/04/92/74/563049274.db2.gz CUHPPIMVEZCFHU-HYBUGGRVSA-N 0 1 437.584 2.992 1 30 IFEFMN COc1ccccc1CCNC(=N)Nc1nc(-c2csc(CNC(C)=O)n2)cs1 ZINC000013558607 562993607 /nfs/dbraw/zinc/99/36/07/562993607.db2.gz QUEFOCYBVWWTRE-UHFFFAOYSA-N 0 1 430.559 2.881 1 30 IFEFMN C[C@]1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O ZINC000029249257 563077319 /nfs/dbraw/zinc/07/73/19/563077319.db2.gz NSYFXMURKJWXBZ-RUZDIDTESA-N 0 1 449.530 2.711 1 30 IFEFMN COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCOCC2)c1 ZINC000095584958 563188708 /nfs/dbraw/zinc/18/87/08/563188708.db2.gz JEFKGXHALLRVBO-LJQANCHMSA-N 0 1 431.496 2.789 1 30 IFEFMN C=C(C)[C@@H](O)CC[C@]1(C)[C@@H](/C=C/OC(=O)C=C(C)C)/C(=C\C(C)=O)C(=O)C(CO)=C[C@@H]1O ZINC000095919359 291339822 /nfs/dbraw/zinc/33/98/22/291339822.db2.gz IPRGISIXZIYESP-BNFKCXERSA-N 0 1 446.540 2.727 1 30 biogenic,in-vitro IFEFMN N#Cc1c2ncnc(N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)c2n2c1CCCC2 ZINC000013559631 562993999 /nfs/dbraw/zinc/99/39/99/562993999.db2.gz NWDZIFVRECEPHK-UHFFFAOYSA-N 0 1 431.500 2.912 1 30 IFEFMN O=C1NC(=O)[C@](CC#Cc2ccc(F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000040465048 563103884 /nfs/dbraw/zinc/10/38/84/563103884.db2.gz KSBCQRGNGOKXNK-SFHVURJKSA-N 0 1 425.409 2.999 1 30 IFEFMN