smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCSc1cc(OC)c(CCN(C)C)cc1OC ZINC000002049879 563419474 /nfs/dbraw/zinc/41/94/74/563419474.db2.gz UUPAPYGETUCQQY-UHFFFAOYSA-N 0 3 339.545 4.870 50 30 EJEAHN N#CC1CCN(C2CCN(c3cccc(-c4ccccc4)c3)CC2)CC1 ZINC000020992404 563860553 /nfs/dbraw/zinc/86/05/53/563860553.db2.gz HZFGXGCEQUJAFI-UHFFFAOYSA-N 0 3 345.490 4.558 50 30 EJEAHN N#CC(C(=O)Nc1cccc2ccccc21)c1nc2ccccc2s1 ZINC000058293368 563941867 /nfs/dbraw/zinc/94/18/67/563941867.db2.gz ZSFHGIMOSRQTKJ-OAHLLOKOSA-N 0 3 343.411 4.695 50 30 EJEAHN N#Cc1c(Cl)cccc1NC[C@H](c1cccs1)N1CCCC1 ZINC000014233231 563983598 /nfs/dbraw/zinc/98/35/98/563983598.db2.gz PEIOHYVQUKBIQU-MRXNPFEDSA-N 0 3 331.872 4.522 50 30 EJEAHN CCC1([C@@](O)(C#CCN2CCCCCC2)c2ccccc2)CCCC1 ZINC000001767744 564074719 /nfs/dbraw/zinc/07/47/19/564074719.db2.gz TZPYZVAVKFJQAT-HSZRJFAPSA-N 0 3 339.523 4.724 50 30 EJEAHN CC(C)N(CC#C[C@](O)(c1ccccc1)C1CCCCC1)C(C)C ZINC000001825614 564074756 /nfs/dbraw/zinc/07/47/56/564074756.db2.gz DSNLZFXGLZSOFH-QFIPXVFZSA-N 0 3 327.512 4.577 50 30 EJEAHN N#CC1(CCCN2CC=C(c3ccccc3Cl)CC2)CCOCC1 ZINC000252482723 564119209 /nfs/dbraw/zinc/11/92/09/564119209.db2.gz DMKRPKABIVJMLT-UHFFFAOYSA-N 0 3 344.886 4.530 50 30 EJEAHN C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587240 564136525 /nfs/dbraw/zinc/13/65/25/564136525.db2.gz LYGWBBBSKRRGCC-MRXNPFEDSA-N 0 3 347.462 4.585 50 30 EJEAHN N#Cc1ccccc1-c1ccc(CN2CCC(c3ccncc3)CC2)o1 ZINC000072418874 216208062 /nfs/dbraw/zinc/20/80/62/216208062.db2.gz GYLWNQHRHNPNFD-UHFFFAOYSA-N 0 3 343.430 4.593 50 30 EJEAHN CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N(C)C ZINC000103640448 204085224 /nfs/dbraw/zinc/08/52/24/204085224.db2.gz BYBHBTCYJMUUDZ-VQTJNVASSA-N 0 3 329.569 4.751 50 30 EJEAHN C=CCc1cc(CN[C@@H](C)c2ccccc2)cc(OC)c1OCC ZINC000013731155 258017204 /nfs/dbraw/zinc/01/72/04/258017204.db2.gz IMLDAYCQJOAZOS-INIZCTEOSA-N 0 3 325.452 4.673 50 30 EJEAHN C=C(C)[C@@H]1CC=C(CN2CCN(C/C=C/c3ccccc3)CC2)CC1 ZINC000020111996 518641758 /nfs/dbraw/zinc/64/17/58/518641758.db2.gz PLOVIPQADIIILX-MFJULSPGSA-N 0 3 336.523 4.620 50 30 biogenic EJEAHN N#Cc1c(Cl)cccc1NC[C@@H](c1cccs1)N1CCCC1 ZINC000014233235 563983584 /nfs/dbraw/zinc/98/35/84/563983584.db2.gz PEIOHYVQUKBIQU-INIZCTEOSA-N 0 3 331.872 4.522 50 30 EJEAHN C=CCN(CC=C)CCCOc1ccc(OCc2ccccc2)cc1 ZINC000002839417 564036432 /nfs/dbraw/zinc/03/64/32/564036432.db2.gz XEOAGCNNNMPKLF-UHFFFAOYSA-N 0 3 337.463 4.709 50 30 EJEAHN CC(C)N(CC#C[C@@](O)(c1ccccc1)C1CCCCC1)C(C)C ZINC000001825613 564074770 /nfs/dbraw/zinc/07/47/70/564074770.db2.gz DSNLZFXGLZSOFH-JOCHJYFZSA-N 0 3 327.512 4.577 50 30 EJEAHN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C ZINC000036099007 564096002 /nfs/dbraw/zinc/09/60/02/564096002.db2.gz YYZDSJJJGKQNBG-JOCHJYFZSA-N 0 3 341.470 4.772 50 30 EJEAHN C=CCc1cc(CN[C@H](C)c2ccccc2)cc(OC)c1OCC ZINC000013731158 258017275 /nfs/dbraw/zinc/01/72/75/258017275.db2.gz IMLDAYCQJOAZOS-MRXNPFEDSA-N 0 3 325.452 4.673 50 30 EJEAHN C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587239 525918531 /nfs/dbraw/zinc/91/85/31/525918531.db2.gz LYGWBBBSKRRGCC-INIZCTEOSA-N 0 3 347.462 4.585 50 30 EJEAHN N#Cc1ccccc1-c1ccc(CN2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000014855774 564025002 /nfs/dbraw/zinc/02/50/02/564025002.db2.gz HXTMUXPUZGDDIW-GOSISDBHSA-N 0 3 344.380 5.000 50 30 EJEAHN C[C@@H](N[C@@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1 ZINC000595045956 564177012 /nfs/dbraw/zinc/17/70/12/564177012.db2.gz WQMBBTXTOMOUNU-SJKOYZFVSA-N 0 3 327.378 4.619 50 30 EJEAHN CCOc1ccc2nc3cc(/N=C/c4ccco4)ccc3c(N)c2c1 ZINC000036089811 213061748 /nfs/dbraw/zinc/06/17/48/213061748.db2.gz UBZYXGKCPPTJDU-WSDLNYQXSA-N 0 3 331.375 4.713 50 30 EJEAHN Cc1cccc2[nH]cc(CC(=O)C(C#N)c3nc4ccccc4s3)c21 ZINC000069701922 258063773 /nfs/dbraw/zinc/06/37/73/258063773.db2.gz PYHPPFIPMBCUOU-AWEZNQCLSA-N 0 3 345.427 4.505 50 30 EJEAHN N#CCC[C@@](C#N)(c1ccccc1)C1CCN(Cc2ccccc2)CC1 ZINC000033607451 563916252 /nfs/dbraw/zinc/91/62/52/563916252.db2.gz DYAREKOTPJQVFN-HSZRJFAPSA-N 0 3 343.474 4.664 50 30 EJEAHN Cn1cccc1[C@H]1CCCN1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198606 563983418 /nfs/dbraw/zinc/98/34/18/563983418.db2.gz ARRRGEDQKDXFEV-HSZRJFAPSA-N 0 3 341.458 4.901 50 30 EJEAHN CN(Cc1ccc(C#N)cc1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000057758756 564155722 /nfs/dbraw/zinc/15/57/22/564155722.db2.gz PZUCOWFPNCFPKU-JOCHJYFZSA-N 0 3 330.406 4.919 50 30 EJEAHN Cn1cccc1[C@@H]1CCCN1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198605 211709160 /nfs/dbraw/zinc/70/91/60/211709160.db2.gz ARRRGEDQKDXFEV-QHCPKHFHSA-N 0 3 341.458 4.901 50 30 EJEAHN C=C(C)[C@@H]1CC=C(CN2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000004980530 210348508 /nfs/dbraw/zinc/34/85/08/210348508.db2.gz VDEJSFDVGJNPGF-GOSISDBHSA-N 0 3 330.903 4.765 50 30 EJEAHN CC1(C)CCC[C@](C)(C#CCN2CCC(Cc3ccccc3)CC2)O1 ZINC000012402420 211369129 /nfs/dbraw/zinc/36/91/29/211369129.db2.gz KUCFNANUPHJRDX-HSZRJFAPSA-N 0 3 339.523 4.682 50 30 EJEAHN C=CC[N@H+](Cc1cccs1)Cc1c([O-])ccc2ccc(OC)cc21 ZINC000012979405 258017581 /nfs/dbraw/zinc/01/75/81/258017581.db2.gz JPEXVZLHEXNHQY-UHFFFAOYSA-N 0 3 339.460 4.804 50 30 EJEAHN C=CC[N@@H+](Cc1cccs1)Cc1c([O-])ccc2ccc(OC)cc21 ZINC000012979405 258017583 /nfs/dbraw/zinc/01/75/83/258017583.db2.gz JPEXVZLHEXNHQY-UHFFFAOYSA-N 0 3 339.460 4.804 50 30 EJEAHN CN(Cc1ccc(-c2ccccc2C#N)cc1)Cc1cccc(F)c1 ZINC000012912468 564077942 /nfs/dbraw/zinc/07/79/42/564077942.db2.gz UMYUUJBGOFJWHW-UHFFFAOYSA-N 0 3 330.406 4.996 50 30 EJEAHN CCCCN(CC#CC(O)(c1ccccc1)c1ccccc1)CCCC ZINC000001867267 564088971 /nfs/dbraw/zinc/08/89/71/564088971.db2.gz PWBWKWUJKUKSQG-UHFFFAOYSA-N 0 3 349.518 4.828 50 30 EJEAHN N#CCCCOc1cccc(CN[C@H]2CCSc3ccccc32)c1 ZINC000096403299 564147157 /nfs/dbraw/zinc/14/71/57/564147157.db2.gz RLSCRAVOYPNNHB-IBGZPJMESA-N 0 3 338.476 4.696 50 30 EJEAHN N#Cc1ccc(CN2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000008202037 564163537 /nfs/dbraw/zinc/16/35/37/564163537.db2.gz CLYQAAVTUBQNLX-UHFFFAOYSA-N 0 3 333.460 4.548 50 30 EJEAHN C[C@@H](N[C@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1 ZINC000595045954 564176999 /nfs/dbraw/zinc/17/69/99/564176999.db2.gz WQMBBTXTOMOUNU-PXAZEXFGSA-N 0 3 327.378 4.619 50 30 EJEAHN C[C@H](N[C@@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1 ZINC000595045957 564177018 /nfs/dbraw/zinc/17/70/18/564177018.db2.gz WQMBBTXTOMOUNU-YVEFUNNKSA-N 0 3 327.378 4.619 50 30 EJEAHN Cc1cccc2[nH]cc(CC(=O)C(C#N)c3nc4ccccc4s3)c21 ZINC000069701920 258063737 /nfs/dbraw/zinc/06/37/37/258063737.db2.gz PYHPPFIPMBCUOU-CQSZACIVSA-N 0 3 345.427 4.505 50 30 EJEAHN CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N(C)C ZINC000043706449 563925894 /nfs/dbraw/zinc/92/58/94/563925894.db2.gz YRXOQXUDKDCXME-QWKHPXNBSA-N 0 3 327.553 4.527 50 30 in-vivo EJEAHN N#Cc1ccccc1-c1ccc(CN2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000014855776 564025035 /nfs/dbraw/zinc/02/50/35/564025035.db2.gz HXTMUXPUZGDDIW-SFHVURJKSA-N 0 3 344.380 5.000 50 30 EJEAHN CCC(=Nc1c2c(nc3ccccc31)N(c1ccccc1)CC2)N(C)C ZINC000252622944 564122938 /nfs/dbraw/zinc/12/29/38/564122938.db2.gz OGGNOUWXOINZAF-UHFFFAOYSA-N 0 3 344.462 4.931 50 30 EJEAHN C=C(C)[C@H]1CC=C(CN2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000004980866 210347961 /nfs/dbraw/zinc/34/79/61/210347961.db2.gz STSIEDVNACLJME-SFHVURJKSA-N 0 3 330.903 4.765 50 30 EJEAHN C=CCOc1ccc(CNCc2ccc(C)cc2)cc1Br ZINC000006600515 258044999 /nfs/dbraw/zinc/04/49/99/258044999.db2.gz DRLWVTUWFKDGAD-UHFFFAOYSA-N 0 3 346.268 4.612 50 30 EJEAHN COc1ccc(NC(=Nc2ccccc2)Nc2ccc(OC)cc2)cc1 ZINC000002173517 258049428 /nfs/dbraw/zinc/04/94/28/258049428.db2.gz NQXCFTUPABDXEO-UHFFFAOYSA-N 0 3 347.418 4.916 50 30 EJEAHN N#CCCCOc1cccc(CN[C@@H]2CCSc3ccccc32)c1 ZINC000096403298 518196313 /nfs/dbraw/zinc/19/63/13/518196313.db2.gz RLSCRAVOYPNNHB-LJQANCHMSA-N 0 3 338.476 4.696 50 30 EJEAHN C=C(C)CN(C)Cc1ccc(C(=O)Nc2ccccc2Cl)cc1 ZINC000065462799 564066832 /nfs/dbraw/zinc/06/68/32/564066832.db2.gz PWSCZBBRMVRGNK-UHFFFAOYSA-N 0 3 328.843 4.600 50 30 EJEAHN Cc1ccc2c(CC(=O)C(C#N)c3nc4ccccc4s3)c[nH]c2c1 ZINC000069565358 564170553 /nfs/dbraw/zinc/17/05/53/564170553.db2.gz BZXBACSMNCDZLY-OAHLLOKOSA-N 0 3 345.427 4.505 50 30 EJEAHN C=CCC[C@H](O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C ZINC000036103976 518726595 /nfs/dbraw/zinc/72/65/95/518726595.db2.gz FYBBEDSQYHPCAM-QFIPXVFZSA-N 0 3 341.470 4.772 50 30 EJEAHN C=CCC[C@H](O)CN(Cc1ccc(F)cc1)Cc1ccc(C)cc1C ZINC000036099009 564095971 /nfs/dbraw/zinc/09/59/71/564095971.db2.gz YYZDSJJJGKQNBG-QFIPXVFZSA-N 0 3 341.470 4.772 50 30 EJEAHN C[C@H](N[C@H]1CCCc2cc(C#N)ccc21)c1ccc(C(F)F)nc1 ZINC000595045955 564176997 /nfs/dbraw/zinc/17/69/97/564176997.db2.gz WQMBBTXTOMOUNU-SJCJKPOMSA-N 0 3 327.378 4.619 50 30 EJEAHN CCC1([C@](O)(C#CCN2CCCCCC2)c2ccccc2)CCCC1 ZINC000001767747 209791268 /nfs/dbraw/zinc/79/12/68/209791268.db2.gz TZPYZVAVKFJQAT-QHCPKHFHSA-N 0 3 339.523 4.724 50 30 EJEAHN C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000004980868 210347850 /nfs/dbraw/zinc/34/78/50/210347850.db2.gz STSIEDVNACLJME-GOSISDBHSA-N 0 3 330.903 4.765 50 30 EJEAHN Cc1ccc(N=NC2CCN(Cc3ccccc3)CC2)cc1Cl ZINC000004934155 210328376 /nfs/dbraw/zinc/32/83/76/210328376.db2.gz VVTTYMVUUATUKG-UHFFFAOYSA-N 0 3 327.859 4.712 50 30 EJEAHN CCN1CCN(c2ccc(/N=C/c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000003140182 135659322 /nfs/dbraw/zinc/65/93/22/135659322.db2.gz QOHBACPMCDOPNI-HKOYGPOVSA-N 0 3 349.522 4.877 50 30 EJEAHN C=CCN(CC=C)CCCOc1c(C)cc(C)cc1Br ZINC000002839349 564036554 /nfs/dbraw/zinc/03/65/54/564036554.db2.gz YMJLQUFNQOKQLW-UHFFFAOYSA-N 0 3 338.289 4.509 50 30 EJEAHN CN(Cc1ccc(C#N)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000057758752 564155731 /nfs/dbraw/zinc/15/57/31/564155731.db2.gz PZUCOWFPNCFPKU-QFIPXVFZSA-N 0 3 330.406 4.919 50 30 EJEAHN Cc1ccc2c(CC(=O)C(C#N)c3nc4ccccc4s3)c[nH]c2c1 ZINC000069565362 564170514 /nfs/dbraw/zinc/17/05/14/564170514.db2.gz BZXBACSMNCDZLY-HNNXBMFYSA-N 0 3 345.427 4.505 50 30 EJEAHN CCOc1ccc2nc3cc(/N=C\c4ccco4)ccc3c(N)c2c1 ZINC000004811350 210284066 /nfs/dbraw/zinc/28/40/66/210284066.db2.gz UBZYXGKCPPTJDU-UUYOSTAYSA-N 0 3 331.375 4.713 50 30 EJEAHN C=CCC[C@@H](O)CN(Cc1ccc(C)s1)Cc1ccc(F)cc1 ZINC000036101557 518717688 /nfs/dbraw/zinc/71/76/88/518717688.db2.gz HZHZORYZBDBZFS-GOSISDBHSA-N 0 3 333.472 4.525 50 30 EJEAHN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1cc(C)ccc1C ZINC000036103975 518718213 /nfs/dbraw/zinc/71/82/13/518718213.db2.gz FYBBEDSQYHPCAM-JOCHJYFZSA-N 0 3 341.470 4.772 50 30 EJEAHN C=CCC[C@H](O)CN(Cc1ccc(C)s1)Cc1ccc(F)cc1 ZINC000036101559 518726493 /nfs/dbraw/zinc/72/64/93/518726493.db2.gz HZHZORYZBDBZFS-SFHVURJKSA-N 0 3 333.472 4.525 50 30 EJEAHN C=CCC1(CC=C)CCCCN1Cc1nc(-c2cccs2)no1 ZINC000012429706 211377343 /nfs/dbraw/zinc/37/73/43/211377343.db2.gz GFLLVGLTCQGRGV-UHFFFAOYSA-N 0 3 329.469 4.675 50 30 EJEAHN C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1 ZINC000055042658 258014956 /nfs/dbraw/zinc/01/49/56/258014956.db2.gz KUGCXENANDGBQT-UHFFFAOYSA-N 0 3 331.872 4.535 50 30 EJEAHN CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C ZINC000008437621 563630043 /nfs/dbraw/zinc/63/00/43/563630043.db2.gz YRXOQXUDKDCXME-YIVRLKKSSA-N 0 3 327.553 4.527 50 30 endogenous,in-man EJEAHN N#CCC[C@](C#N)(c1ccccc1)C1CCN(Cc2ccccc2)CC1 ZINC000033607449 563916284 /nfs/dbraw/zinc/91/62/84/563916284.db2.gz DYAREKOTPJQVFN-QHCPKHFHSA-N 0 3 343.474 4.664 50 30 EJEAHN N#CC(C(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000082071981 564056068 /nfs/dbraw/zinc/05/60/68/564056068.db2.gz HSODHSICZRGEGT-CYBMUJFWSA-N 0 3 347.201 4.533 50 30 EJEAHN CC1(C)CCC[C@@](C)(C#CCN2CCC(Cc3ccccc3)CC2)O1 ZINC000012402419 211369064 /nfs/dbraw/zinc/36/90/64/211369064.db2.gz KUCFNANUPHJRDX-QHCPKHFHSA-N 0 3 339.523 4.682 50 30 EJEAHN C=C(C)[C@H]1CC=C(CN2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000004980528 206122111 /nfs/dbraw/zinc/12/21/11/206122111.db2.gz VDEJSFDVGJNPGF-SFHVURJKSA-N 0 3 330.903 4.765 50 30 EJEAHN C=CCN(CC=C)CCCOc1ccc(Br)cc1Cl ZINC000002839666 258047035 /nfs/dbraw/zinc/04/70/35/258047035.db2.gz PXRCALSAQGFTNU-UHFFFAOYSA-N 0 3 344.680 4.545 50 30 EJEAHN COc1ccc(CC/N=C(\C)c2ccc3ccccc3c2)cc1OC ZINC000000099159 258047300 /nfs/dbraw/zinc/04/73/00/258047300.db2.gz AGMMAWCJXOMFKS-XQNSMLJCSA-N 0 3 333.431 4.909 50 30 EJEAHN N#CC(C(=O)Cc1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl ZINC000058285432 563941774 /nfs/dbraw/zinc/94/17/74/563941774.db2.gz HSODHSICZRGEGT-ZDUSSCGKSA-N 0 3 347.201 4.533 50 30 EJEAHN N#CC(C(=O)Nc1cccc2ccccc21)c1nc2ccccc2s1 ZINC000058293369 563941858 /nfs/dbraw/zinc/94/18/58/563941858.db2.gz ZSFHGIMOSRQTKJ-HNNXBMFYSA-N 0 3 343.411 4.695 50 30 EJEAHN Cc1csc[n+]1CC(=O)c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1 ZINC000139243023 564130146 /nfs/dbraw/zinc/13/01/46/564130146.db2.gz YAQVRYWYSYZPIP-UHFFFAOYSA-O 0 3 346.516 4.528 50 30 EJEAHN Cc1ccc(C)c(C(=O)C=CNc2cccc(CN3CCCC3)c2)c1 ZINC000044844406 564027462 /nfs/dbraw/zinc/02/74/62/564027462.db2.gz QZNBFJRQZQTGBJ-ZHACJKMWSA-N 0 3 334.463 4.708 50 30 EJEAHN