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)C(=[NH+]Cc1ccccc1CN1CC[C@H](O)C1)N(C)C ZINC000097237723 407289182 /nfs/dbraw/zinc/28/91/82/407289182.db2.gz KEPQXVMFUGVWTA-INIZCTEOSA-N 1 3 304.438 1.232 50 30 DDEAHO CC1CCN(C(=[NH2+])NCc2ccnc(OCCN(C)C)c2)CC1 ZINC000242263425 222213300 /nfs/dbraw/zinc/21/33/00/222213300.db2.gz XZBCASFZEWXWRW-UHFFFAOYSA-N 1 3 319.453 1.569 50 30 DDEAHO C[N@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1 ZINC000253420212 222249058 /nfs/dbraw/zinc/24/90/58/222249058.db2.gz GIPHUJDOEKWTJB-YESZJQIVSA-N 1 3 308.385 1.261 50 30 DDEAHO C[N@@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1 ZINC000253420212 222249059 /nfs/dbraw/zinc/24/90/59/222249059.db2.gz GIPHUJDOEKWTJB-YESZJQIVSA-N 1 3 308.385 1.261 50 30 DDEAHO CCCNC(=[NH2+])NCc1ccccc1CN1CCN(CC)CC1 ZINC000071847234 406852148 /nfs/dbraw/zinc/85/21/48/406852148.db2.gz ZKVHXTRMJCTQRN-UHFFFAOYSA-N 1 3 317.481 1.638 50 30 DDEAHO C#CCN1CCC(C(=O)NCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 ZINC000057172005 407213636 /nfs/dbraw/zinc/21/36/36/407213636.db2.gz RGFFBZSOCCTQCI-HOTGVXAUSA-N 1 3 305.466 1.426 50 30 DDEAHO C=CCN1CCC(NC(=O)NCC2([NH+](C)C)CCOCC2)CC1 ZINC000073216081 191293851 /nfs/dbraw/zinc/29/38/51/191293851.db2.gz RFMXAZIGWHLDSK-UHFFFAOYSA-N 1 3 324.469 1.047 50 30 DDEAHO COC(=O)C(CC#CCN1CCCC1)CC#CC[NH+]1CCCC1 ZINC000005526117 257265824 /nfs/dbraw/zinc/26/58/24/257265824.db2.gz MTNDBNIIWCAQPR-UHFFFAOYSA-N 1 3 316.445 1.754 50 30 DDEAHO CNC(NCCCOC1CCN(Cc2ccccc2)CC1)=[NH+]C ZINC000253432187 222248796 /nfs/dbraw/zinc/24/87/96/222248796.db2.gz WQRLLSUXZALMLR-UHFFFAOYSA-N 1 3 318.465 1.853 50 30 DDEAHO CN(C)C(=O)[C@H]1CCCN1CCCNC(=[NH2+])N1CCCCCC1 ZINC000097015409 289018377 /nfs/dbraw/zinc/01/83/77/289018377.db2.gz JFIKQTCLBJDAQY-OAHLLOKOSA-N 1 3 323.485 1.120 50 30 DDEAHO CN(CC#CC[N@H+](C)C[C@H]1CCCOC1)C[C@@H]1CCCOC1 ZINC000341895283 529823138 /nfs/dbraw/zinc/82/31/38/529823138.db2.gz LDZCCEYOAOKBNH-HDICACEKSA-N 1 3 308.466 1.707 50 30 DDEAHO CN(CC#CC[N@@H+](C)C[C@H]1CCCOC1)C[C@@H]1CCCOC1 ZINC000341895283 529823139 /nfs/dbraw/zinc/82/31/39/529823139.db2.gz LDZCCEYOAOKBNH-HDICACEKSA-N 1 3 308.466 1.707 50 30 DDEAHO CN(CC#CC[N@H+](C)C[C@@H]1CCCOC1)C[C@H]1CCCOC1 ZINC000341895283 529823142 /nfs/dbraw/zinc/82/31/42/529823142.db2.gz LDZCCEYOAOKBNH-HDICACEKSA-N 1 3 308.466 1.707 50 30 DDEAHO CN(CC#CC[N@@H+](C)C[C@@H]1CCCOC1)C[C@H]1CCCOC1 ZINC000341895283 529823144 /nfs/dbraw/zinc/82/31/44/529823144.db2.gz LDZCCEYOAOKBNH-HDICACEKSA-N 1 3 308.466 1.707 50 30 DDEAHO CN(CCCNC(=[NH2+])NC[C@@H]1CCCO1)Cc1ccccc1 ZINC000058157802 256538283 /nfs/dbraw/zinc/53/82/83/256538283.db2.gz UVHVKIWAOOWMCZ-INIZCTEOSA-N 1 3 304.438 1.592 50 30 DDEAHO CCN(CC)Cc1ccccc1CNC(=[NH2+])N1CCOCC1 ZINC000069893341 406786419 /nfs/dbraw/zinc/78/64/19/406786419.db2.gz SNUMVMVHSNCJLU-UHFFFAOYSA-N 1 3 304.438 1.675 50 30 DDEAHO [NH2+]=C(NC[C@H]1CCCN(Cc2cccs2)C1)N1CCOCC1 ZINC000104180751 407348753 /nfs/dbraw/zinc/34/87/53/407348753.db2.gz TZWFGKCNOFJXCQ-CQSZACIVSA-N 1 3 322.478 1.607 50 30 DDEAHO C[N@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1 ZINC000253420214 222249253 /nfs/dbraw/zinc/24/92/53/222249253.db2.gz GIPHUJDOEKWTJB-ZACQAIPSSA-N 1 3 308.385 1.261 50 30 DDEAHO C[N@@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1 ZINC000253420214 222249257 /nfs/dbraw/zinc/24/92/57/222249257.db2.gz GIPHUJDOEKWTJB-ZACQAIPSSA-N 1 3 308.385 1.261 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)CC1 ZINC000229549731 407666121 /nfs/dbraw/zinc/66/61/21/407666121.db2.gz FUNAHENVBKLILD-IRXDYDNUSA-N 1 3 320.481 1.953 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@H+]3CCCC[C@@H]23)CC1 ZINC000229549731 407666124 /nfs/dbraw/zinc/66/61/24/407666124.db2.gz FUNAHENVBKLILD-IRXDYDNUSA-N 1 3 320.481 1.953 50 30 DDEAHO CCN(CC)Cc1ccccc1CNC(NCCOC)=[NH+]C ZINC000072271826 406877924 /nfs/dbraw/zinc/87/79/24/406877924.db2.gz XSNRLYWCCPSDES-UHFFFAOYSA-N 1 3 306.454 1.840 50 30 DDEAHO C=CCn1cc(CN(C)CC2CC[NH+](CCO)CC2)c(C)n1 ZINC000055254913 407199707 /nfs/dbraw/zinc/19/97/07/407199707.db2.gz FWMWXTZAOFRDHU-UHFFFAOYSA-N 1 3 306.454 1.514 50 30 DDEAHO C#CCN1CCC(C(=O)NCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000057172004 407213650 /nfs/dbraw/zinc/21/36/50/407213650.db2.gz RGFFBZSOCCTQCI-IYBDPMFKSA-N 1 3 305.466 1.426 50 30 DDEAHO C#CCN1CCC(C(=O)NCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1 ZINC000057172004 407213653 /nfs/dbraw/zinc/21/36/53/407213653.db2.gz RGFFBZSOCCTQCI-IYBDPMFKSA-N 1 3 305.466 1.426 50 30 DDEAHO C[NH+](C)CCn1cc(O)c(-c2nc3ccccc3s2)c1N ZINC000003281779 181000460 /nfs/dbraw/zinc/00/04/60/181000460.db2.gz PCSQSBPYSASLTO-UHFFFAOYSA-N 1 3 302.403 1.370 50 30 DDEAHO CCCN(CC#Cc1ccccc1)C(=O)[C@@H](N)CCCC[NH3+] ZINC000055099910 183964210 /nfs/dbraw/zinc/96/42/10/183964210.db2.gz FNSZDEMFKHMGON-KRWDZBQOSA-N 1 3 301.434 1.733 50 30 DDEAHO CCN1CCN(Cc2ccccc2CNC(=[NH2+])N(C)C)CC1 ZINC000072272458 191095880 /nfs/dbraw/zinc/09/58/80/191095880.db2.gz SBNQMAUBUDBYDU-UHFFFAOYSA-N 1 3 303.454 1.200 50 30 DDEAHO CN(CC#CC[N@H+](C)C[C@@H]1CCCOC1)C[C@@H]1CCCOC1 ZINC000341895285 529822826 /nfs/dbraw/zinc/82/28/26/529822826.db2.gz LDZCCEYOAOKBNH-ROUUACIJSA-N 1 3 308.466 1.707 50 30 DDEAHO CN(CC#CC[N@@H+](C)C[C@@H]1CCCOC1)C[C@@H]1CCCOC1 ZINC000341895285 529822827 /nfs/dbraw/zinc/82/28/27/529822827.db2.gz LDZCCEYOAOKBNH-ROUUACIJSA-N 1 3 308.466 1.707 50 30 DDEAHO C=CCNC(NCCCN(C)CCOC)=[NH+]CCSC ZINC000095397508 696603109 /nfs/dbraw/zinc/60/31/09/696603109.db2.gz YDSALSYOXYCTHJ-UHFFFAOYSA-N 1 3 302.488 1.039 50 30 DDEAHO Cc1cc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nc(N)n1 ZINC000054104336 407178371 /nfs/dbraw/zinc/17/83/71/407178371.db2.gz WQENVYSXLFDTPR-UHFFFAOYSA-N 1 3 322.416 1.951 50 30 DDEAHO Cc1cc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)nc(N)n1 ZINC000054104336 407178374 /nfs/dbraw/zinc/17/83/74/407178374.db2.gz WQENVYSXLFDTPR-UHFFFAOYSA-N 1 3 322.416 1.951 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@@H+]3CCCC[C@H]23)CC1 ZINC000071879896 406860312 /nfs/dbraw/zinc/86/03/12/406860312.db2.gz FUNAHENVBKLILD-DLBZAZTESA-N 1 3 320.481 1.953 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@H+]3CCCC[C@H]23)CC1 ZINC000071879896 406860315 /nfs/dbraw/zinc/86/03/15/406860315.db2.gz FUNAHENVBKLILD-DLBZAZTESA-N 1 3 320.481 1.953 50 30 DDEAHO CN(CCCNC(=[NH2+])NC[C@H]1CCCO1)Cc1ccccc1 ZINC000058157804 407219074 /nfs/dbraw/zinc/21/90/74/407219074.db2.gz UVHVKIWAOOWMCZ-MRXNPFEDSA-N 1 3 304.438 1.592 50 30 DDEAHO CN(CC#CC[N@H+](C)C[C@H]1CCCOC1)C[C@H]1CCCOC1 ZINC000341895284 529823386 /nfs/dbraw/zinc/82/33/86/529823386.db2.gz LDZCCEYOAOKBNH-QZTJIDSGSA-N 1 3 308.466 1.707 50 30 DDEAHO CN(CC#CC[N@@H+](C)C[C@H]1CCCOC1)C[C@H]1CCCOC1 ZINC000341895284 529823387 /nfs/dbraw/zinc/82/33/87/529823387.db2.gz LDZCCEYOAOKBNH-QZTJIDSGSA-N 1 3 308.466 1.707 50 30 DDEAHO COCCN1CC[C@H](CNC(=[NH2+])NCc2ccccc2OC)C1 ZINC000069708147 523869058 /nfs/dbraw/zinc/86/90/58/523869058.db2.gz IVRBQKDJXIYXIC-CQSZACIVSA-N 1 3 320.437 1.068 50 30 DDEAHO CN(C)C(=[NH2+])NCCCN1CCN(C)C[C@@H]1c1ccccc1 ZINC000245899571 408091106 /nfs/dbraw/zinc/09/11/06/408091106.db2.gz KCVDBEAKWOHXDS-MRXNPFEDSA-N 1 3 303.454 1.242 50 30 DDEAHO [NH2+]=C(NC[C@@H]1CCCN(Cc2cccs2)C1)N1CCOCC1 ZINC000104180754 407348504 /nfs/dbraw/zinc/34/85/04/407348504.db2.gz TZWFGKCNOFJXCQ-AWEZNQCLSA-N 1 3 322.478 1.607 50 30 DDEAHO c1ccc(C(NC2=[NH+]CCN2C2=NCCN2)c2ccccc2)cc1 ZINC000096028049 407224571 /nfs/dbraw/zinc/22/45/71/407224571.db2.gz NRBCHQININSVNW-UHFFFAOYSA-N 1 3 319.412 1.996 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)CC1 ZINC000229549721 407664288 /nfs/dbraw/zinc/66/42/88/407664288.db2.gz FUNAHENVBKLILD-SJORKVTESA-N 1 3 320.481 1.953 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@H+]3CCCC[C@@H]23)CC1 ZINC000229549721 407664294 /nfs/dbraw/zinc/66/42/94/407664294.db2.gz FUNAHENVBKLILD-SJORKVTESA-N 1 3 320.481 1.953 50 30 DDEAHO C#CCN1CCC(C(=O)NCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000057172006 407213874 /nfs/dbraw/zinc/21/38/74/407213874.db2.gz RGFFBZSOCCTQCI-HZPDHXFCSA-N 1 3 305.466 1.426 50 30 DDEAHO C[C@H](CCNC(=[NH2+])N1CCOCC1)N(C)Cc1ccccc1 ZINC000097011038 407274872 /nfs/dbraw/zinc/27/48/72/407274872.db2.gz WWBSUHHMKQIBQG-OAHLLOKOSA-N 1 3 304.438 1.544 50 30 DDEAHO CCN(CC)C(=[NH2+])NCC1(N2CCCCC2)CCN(C)CC1 ZINC000253432792 222248788 /nfs/dbraw/zinc/24/87/88/222248788.db2.gz OCPKUBXGUWKRAK-UHFFFAOYSA-N 1 3 309.502 1.593 50 30 DDEAHO c1[nH]c2ccccc2c1CCCNC1=[NH+]CCN1C1=NCCN1 ZINC000096028007 407224322 /nfs/dbraw/zinc/22/43/22/407224322.db2.gz BXSIFOJCIAAUCS-UHFFFAOYSA-N 1 3 310.405 1.321 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)CC1 ZINC000071879895 406859418 /nfs/dbraw/zinc/85/94/18/406859418.db2.gz FUNAHENVBKLILD-IAGOWNOFSA-N 1 3 320.481 1.953 50 30 DDEAHO C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@H+]3CCCC[C@H]23)CC1 ZINC000071879895 406859420 /nfs/dbraw/zinc/85/94/20/406859420.db2.gz FUNAHENVBKLILD-IAGOWNOFSA-N 1 3 320.481 1.953 50 30 DDEAHO OCC#Cc1csc(CN2CCC3(CC2)C[NH2+]CCO3)c1 ZINC000828644675 759716024 /nfs/dbraw/zinc/71/60/24/759716024.db2.gz YJVRVQQGGPUGCE-UHFFFAOYSA-N 1 3 306.431 1.046 50 30 DDEAHO C[C@@H](CCNC(=[NH2+])N1CCOCC1)N(C)Cc1ccccc1 ZINC000097011035 407275170 /nfs/dbraw/zinc/27/51/70/407275170.db2.gz WWBSUHHMKQIBQG-HNNXBMFYSA-N 1 3 304.438 1.544 50 30 DDEAHO CN(C)C(=[NH2+])NCCCN1CCN(C)C[C@H]1c1ccccc1 ZINC000170913740 407555326 /nfs/dbraw/zinc/55/53/26/407555326.db2.gz KCVDBEAKWOHXDS-INIZCTEOSA-N 1 3 303.454 1.242 50 30 DDEAHO CN(C)C(=O)[C@@H]1CCCN1CCCNC(=[NH2+])N1CCCCCC1 ZINC000097015405 407275005 /nfs/dbraw/zinc/27/50/05/407275005.db2.gz JFIKQTCLBJDAQY-HNNXBMFYSA-N 1 3 323.485 1.120 50 30 DDEAHO CNC(=[NH2+])NCCCCN1CCN(c2cccc(C)c2)CC1 ZINC000072280342 191102055 /nfs/dbraw/zinc/10/20/55/191102055.db2.gz DOXDSCWMBKUAMH-UHFFFAOYSA-N 1 3 303.454 1.431 50 30 DDEAHO C=CCC(O)(CC=C)CNC[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063857566 407236531 /nfs/dbraw/zinc/23/65/31/407236531.db2.gz BHOKIBANGMZNGA-SJLPKXTDSA-N 1 3 308.466 1.839 50 30 DDEAHO C=CCC(O)(CC=C)CNC[C@]1(O)CCC[N@H+]2CCCC[C@@H]21 ZINC000063857566 407236532 /nfs/dbraw/zinc/23/65/32/407236532.db2.gz BHOKIBANGMZNGA-SJLPKXTDSA-N 1 3 308.466 1.839 50 30 DDEAHO COCCN1CC[C@@H](CNC(=[NH2+])NCc2ccccc2OC)C1 ZINC000069708152 523859911 /nfs/dbraw/zinc/85/99/11/523859911.db2.gz IVRBQKDJXIYXIC-AWEZNQCLSA-N 1 3 320.437 1.068 50 30 DDEAHO CN(C)C(=[NH+]Cc1ccccc1CN1CC[C@@H](O)C1)N(C)C ZINC000097237725 407289094 /nfs/dbraw/zinc/28/90/94/407289094.db2.gz KEPQXVMFUGVWTA-MRXNPFEDSA-N 1 3 304.438 1.232 50 30 DDEAHO