smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CCN1C[C@]2(CCCN(Cc3cnc[nH]3)C2)CCC1=O ZINC000082096589 192354910 /nfs/dbraw/zinc/35/49/10/192354910.db2.gz BRCXEXOZXNXNID-GOSISDBHSA-N 0 3 318.465 2.660 30 0 DFACHN O=C1CCCN1[C@@H]1CCCN(CCc2c[nH]c3ccccc23)C1 ZINC000071712126 191010830 /nfs/dbraw/zinc/01/08/30/191010830.db2.gz HJXUGNWNIASPBA-MRXNPFEDSA-N 0 3 311.429 2.797 30 0 DFACHN c1c(CN2CCC[C@@H](c3ccccc3)CC2)nn2c1CNCC2 ZINC000072171716 191069106 /nfs/dbraw/zinc/06/91/06/191069106.db2.gz KGUCVGHVBPIMSR-QGZVFWFLSA-N 0 3 310.445 2.756 30 0 DFACHN c1c(CC2(NC3CCCCC3)COC2)noc1-c1ccccn1 ZINC000067898246 425914465 /nfs/dbraw/zinc/91/44/65/425914465.db2.gz JYHAFUCAMMDXKB-UHFFFAOYSA-N 0 3 313.401 2.970 30 0 DFACHN COCCCN1CCC(Oc2c(OC)cccc2OC)CC1 ZINC000069444076 425941143 /nfs/dbraw/zinc/94/11/43/425941143.db2.gz TZUYLBQJBALXCU-UHFFFAOYSA-N 0 3 309.406 2.584 30 0 DFACHN Cc1cccc2c1[C@H](C)C[C@@H]2N[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000090018303 185278184 /nfs/dbraw/zinc/27/81/84/185278184.db2.gz NRALELWMRHYNTC-XYPHTWIQSA-N 0 3 324.428 2.672 30 0 DFACHN C[C@@H]1CCN(CC(=O)NCc2cccnc2)[C@H]2CCCC[C@H]12 ZINC000071908301 426003462 /nfs/dbraw/zinc/00/34/62/426003462.db2.gz UNXYUBGYNSAACF-OIISXLGYSA-N 0 3 301.434 2.598 30 0 DFACHN Cc1cc2nc(-c3ccccc3)cc(N3CCCN(C)CC3)n2n1 ZINC000072453671 191171073 /nfs/dbraw/zinc/17/10/73/191171073.db2.gz YWGJECANYZFBMS-UHFFFAOYSA-N 0 3 321.428 2.847 30 0 DFACHN CC(C)Oc1ccc(/C=C\C(=O)NC2CCN(C)CC2)cc1 ZINC000096437771 426424623 /nfs/dbraw/zinc/42/46/23/426424623.db2.gz HJJQYPAIBRJPDD-TWGQIWQCSA-N 0 3 302.418 2.697 30 0 DFACHN O[C@@H]1C[C@H](c2ccccc2)[C@@H](NCc2ccc(Cl)cc2)[C@@H]1O ZINC000072321865 191121702 /nfs/dbraw/zinc/12/17/02/191121702.db2.gz NMHWVZYMXNASEZ-BRSBDYLESA-N 0 3 317.816 2.708 30 0 DFACHN CCc1c2ccccc2oc1[C@H](C)NC[C@@H]1CC[C@H](C(N)=O)O1 ZINC000095988081 426384180 /nfs/dbraw/zinc/38/41/80/426384180.db2.gz JGBJLUDUSKNEIQ-MQIPJXDCSA-N 0 3 316.401 2.679 30 0 DFACHN CCN1CCN([C@H](C)CNc2ccnc3ccsc32)CC1 ZINC000089977302 185273136 /nfs/dbraw/zinc/27/31/36/185273136.db2.gz GGTLLBULRPHMSU-CYBMUJFWSA-N 0 3 304.463 2.734 30 0 DFACHN O=C1CCCN1[C@H]1CCCN(CCc2c[nH]c3ccccc23)C1 ZINC000071712125 191010563 /nfs/dbraw/zinc/01/05/63/191010563.db2.gz HJXUGNWNIASPBA-INIZCTEOSA-N 0 3 311.429 2.797 30 0 DFACHN Cc1nc(CN2CC[C@@H](CNc3cccc(C)n3)C2)oc1C ZINC000065538545 184362985 /nfs/dbraw/zinc/36/29/85/184362985.db2.gz HCIPWHMWLXXDLR-HNNXBMFYSA-N 0 3 300.406 2.929 30 0 DFACHN Cc1nc(CN2CC[C@H](CNc3cccc(C)n3)C2)oc1C ZINC000065538548 184363386 /nfs/dbraw/zinc/36/33/86/184363386.db2.gz HCIPWHMWLXXDLR-OAHLLOKOSA-N 0 3 300.406 2.929 30 0 DFACHN Cc1nn(C)c(N(C)C)c1CN[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000065578202 302784696 /nfs/dbraw/zinc/78/46/96/302784696.db2.gz JOGCYJCCRASAEH-GDBMZVCRSA-N 0 3 302.397 2.579 30 0 DFACHN c1nc2n(c1-c1ccccc1)C[C@H](CNCc1cccnc1)OC2 ZINC000096296459 426412232 /nfs/dbraw/zinc/41/22/32/426412232.db2.gz PPNAIDUANXFXQF-KRWDZBQOSA-N 0 3 320.396 2.634 30 0 DFACHN c1c(-c2ccccc2)nc2n1C[C@H](CNCc1ccccn1)OC2 ZINC000096269375 426412726 /nfs/dbraw/zinc/41/27/26/426412726.db2.gz VYJAKUAPPAMQMS-KRWDZBQOSA-N 0 3 320.396 2.634 30 0 DFACHN C[C@@H]1CCN(CC(=O)NCc2cccnc2)[C@@H]2CCCC[C@H]12 ZINC000252475143 257258781 /nfs/dbraw/zinc/25/87/81/257258781.db2.gz UNXYUBGYNSAACF-DJIMGWMZSA-N 0 3 301.434 2.598 30 0 DFACHN CNc1nc(CNC(=O)Nc2cccc(CN(C)C)c2)cs1 ZINC000075094020 426063082 /nfs/dbraw/zinc/06/30/82/426063082.db2.gz PRSMKKWPPAPWLO-UHFFFAOYSA-N 0 3 319.434 2.568 30 0 DFACHN COc1ccc([C@@H](C)C(=O)NCCC2=CCN(C)CC2)cc1 ZINC000095450928 185368960 /nfs/dbraw/zinc/36/89/60/185368960.db2.gz PLSPVVIHSCQGRT-CQSZACIVSA-N 0 3 302.418 2.567 30 0 DFACHN COc1ccc(-n2nc(C)nc2C[C@H]2CCCCN2C)cc1 ZINC000065531921 184361648 /nfs/dbraw/zinc/36/16/48/184361648.db2.gz ZXOGELINRYVIAI-OAHLLOKOSA-N 0 3 300.406 2.611 30 0 DFACHN C[C@@H]1CCN(CC(=O)NCc2cccnc2)[C@H]2CCCC[C@@H]12 ZINC000252475144 257258924 /nfs/dbraw/zinc/25/89/24/257258924.db2.gz UNXYUBGYNSAACF-PVAVHDDUSA-N 0 3 301.434 2.598 30 0 DFACHN Cn1cc(N2CCN(C[C@@H]3CCCc4ccccc43)CC2)cn1 ZINC000097212747 426458994 /nfs/dbraw/zinc/45/89/94/426458994.db2.gz MGUCGYZXSRNZJN-KRWDZBQOSA-N 0 3 310.445 2.662 30 0 DFACHN Cc1nc(CCN2CCCCC2)n(Cc2ccc(F)cc2)n1 ZINC000095527115 185377980 /nfs/dbraw/zinc/37/79/80/185377980.db2.gz NBTUXCYOXZKWSD-UHFFFAOYSA-N 0 3 302.397 2.802 30 0 DFACHN CCN1CCN([C@@H](C)CNc2ccnc3ccsc32)CC1 ZINC000089977301 185273190 /nfs/dbraw/zinc/27/31/90/185273190.db2.gz GGTLLBULRPHMSU-ZDUSSCGKSA-N 0 3 304.463 2.734 30 0 DFACHN Cc1nn(C)c(N(C)C)c1CN[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000065578206 184367982 /nfs/dbraw/zinc/36/79/82/184367982.db2.gz JOGCYJCCRASAEH-ZBFHGGJFSA-N 0 3 302.397 2.579 30 0 DFACHN CC(C)CCN1C[C@@]2(CCCN(Cc3cnc[nH]3)C2)CCC1=O ZINC000082096588 192355136 /nfs/dbraw/zinc/35/51/36/192355136.db2.gz BRCXEXOZXNXNID-SFHVURJKSA-N 0 3 318.465 2.660 30 0 DFACHN O=S(=O)(/C=C\c1ccccc1)N1CCC[C@@H]1CN1CCCC1 ZINC000222174869 201605182 /nfs/dbraw/zinc/60/51/82/201605182.db2.gz CRYSBOBRBKKGOT-OOXMNIKJSA-N 0 3 320.458 2.547 30 0 DFACHN CCc1c2ccccc2oc1[C@H](C)NC[C@@H]1CC[C@@H](C(N)=O)O1 ZINC000222153252 426581669 /nfs/dbraw/zinc/58/16/69/426581669.db2.gz JGBJLUDUSKNEIQ-MKBNYLNASA-N 0 3 316.401 2.679 30 0 DFACHN c1c(CN2CCC[C@H](c3ccccc3)CC2)nn2c1CNCC2 ZINC000072171717 191069968 /nfs/dbraw/zinc/06/99/68/191069968.db2.gz KGUCVGHVBPIMSR-KRWDZBQOSA-N 0 3 310.445 2.756 30 0 DFACHN NC(=O)C[C@H]1CCCN(Cc2c(F)cccc2N2CCCC2)C1 ZINC000093809322 193309761 /nfs/dbraw/zinc/30/97/61/193309761.db2.gz BLHUPBZHHQIGND-CQSZACIVSA-N 0 3 319.424 2.513 30 0 DFACHN Cc1nn(C)c(N(C)C)c1CN[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000065578213 184368280 /nfs/dbraw/zinc/36/82/80/184368280.db2.gz JOGCYJCCRASAEH-HOCLYGCPSA-N 0 3 302.397 2.579 30 0 DFACHN CCN1CCN(c2ccc(N)cc2NC(=O)c2ccccc2)CC1 ZINC000226258434 426617436 /nfs/dbraw/zinc/61/74/36/426617436.db2.gz XJEFANHQGDVODK-UHFFFAOYSA-N 0 3 324.428 2.663 30 0 DFACHN Cc1ccsc1-c1nccn1CCN1CCCC[C@H]1CO ZINC000072167858 191066056 /nfs/dbraw/zinc/06/60/56/191066056.db2.gz VPQGAUDZQZQZRM-AWEZNQCLSA-N 0 3 305.447 2.767 30 0 DFACHN COc1ccc(-n2nc(C)nc2C[C@@H]2CCCCN2C)cc1 ZINC000065531918 184361606 /nfs/dbraw/zinc/36/16/06/184361606.db2.gz ZXOGELINRYVIAI-HNNXBMFYSA-N 0 3 300.406 2.611 30 0 DFACHN Cc1cccc2c1[C@H](C)C[C@H]2N[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000241447082 426717576 /nfs/dbraw/zinc/71/75/76/426717576.db2.gz NRALELWMRHYNTC-XOKHGSTOSA-N 0 3 324.428 2.672 30 0 DFACHN CCN1CCN(c2ccc(NC(=O)c3ccccc3)cc2N)CC1 ZINC000226265270 426618219 /nfs/dbraw/zinc/61/82/19/426618219.db2.gz BEFHHLCTHXWHMV-UHFFFAOYSA-N 0 3 324.428 2.663 30 0 DFACHN CCc1c2ccccc2oc1[C@H](C)NC[C@H]1CC[C@@H](C(N)=O)O1 ZINC000222153335 276659805 /nfs/dbraw/zinc/65/98/05/276659805.db2.gz JGBJLUDUSKNEIQ-OZVIIMIRSA-N 0 3 316.401 2.679 30 0 DFACHN Cc1ccccc1[C@H]1CCN(CCn2cc3[nH]cccc-3c2=O)C1 ZINC000065532143 281391830 /nfs/dbraw/zinc/39/18/30/281391830.db2.gz GDYPQDJTRDREHF-INIZCTEOSA-N 0 3 321.424 2.835 30 0 DFACHN Cc1ccsc1-c1nccn1CCN1CCCC[C@@H]1CO ZINC000072167857 191066748 /nfs/dbraw/zinc/06/67/48/191066748.db2.gz VPQGAUDZQZQZRM-CQSZACIVSA-N 0 3 305.447 2.767 30 0 DFACHN NC(=O)C[C@@H]1CCCN(Cc2c(F)cccc2N2CCCC2)C1 ZINC000093809323 193310960 /nfs/dbraw/zinc/31/09/60/193310960.db2.gz BLHUPBZHHQIGND-AWEZNQCLSA-N 0 3 319.424 2.513 30 0 DFACHN Cc1csc([C@H](NC(=O)NC[C@@H](C)N(C)C2CC2)C2CC2)n1 ZINC000074100139 426040009 /nfs/dbraw/zinc/04/00/09/426040009.db2.gz ZVWNQTUPVVLTNS-BXUZGUMPSA-N 0 3 322.478 2.685 30 0 DFACHN CCc1c2ccccc2oc1[C@H](C)NC[C@H]1CC[C@H](C(N)=O)O1 ZINC000095988083 426383945 /nfs/dbraw/zinc/38/39/45/426383945.db2.gz JGBJLUDUSKNEIQ-HWWQOWPSSA-N 0 3 316.401 2.679 30 0 DFACHN C[C@@H]1CCN(CC(=O)NCc2cccnc2)[C@@H]2CCCC[C@@H]12 ZINC000229690961 426639436 /nfs/dbraw/zinc/63/94/36/426639436.db2.gz UNXYUBGYNSAACF-HYVNUMGLSA-N 0 3 301.434 2.598 30 0 DFACHN Cc1cccc2c1[C@H](C)C[C@H]2N[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000090018307 185278321 /nfs/dbraw/zinc/27/83/21/185278321.db2.gz NRALELWMRHYNTC-KBRIMQKVSA-N 0 3 324.428 2.672 30 0 DFACHN O=C(/C=C1\CN2CCC1CC2)N1CCC[C@H](c2nccs2)C1 ZINC000222206449 426582030 /nfs/dbraw/zinc/58/20/30/426582030.db2.gz VWXHLXPFSMCFDR-GWQWUEFDSA-N 0 3 317.458 2.501 30 0 DFACHN Cc1csc([C@@H](NC(=O)NC[C@H](C)N(C)C2CC2)C2CC2)n1 ZINC000074100148 426039835 /nfs/dbraw/zinc/03/98/35/426039835.db2.gz ZVWNQTUPVVLTNS-FZMZJTMJSA-N 0 3 322.478 2.685 30 0 DFACHN Cc1csc([C@H](NC(=O)NC[C@H](C)N(C)C2CC2)C2CC2)n1 ZINC000074100146 426040151 /nfs/dbraw/zinc/04/01/51/426040151.db2.gz ZVWNQTUPVVLTNS-SMDDNHRTSA-N 0 3 322.478 2.685 30 0 DFACHN COc1ccc(N[C@H]2CCCN(Cc3cnc[nH]3)C2)cc1OC ZINC000064044298 184292073 /nfs/dbraw/zinc/29/20/73/184292073.db2.gz WBZRQGVGVAMBEP-AWEZNQCLSA-N 0 3 316.405 2.503 30 0 DFACHN CCN(CCc1nccs1)C(=O)[C@H](C)N1[C@H](C)CC[C@@H]1C ZINC000095979517 426381079 /nfs/dbraw/zinc/38/10/79/426381079.db2.gz WQJZIQDDYDEKIX-MJBXVCDLSA-N 0 3 309.479 2.795 30 0 DFACHN COc1ccc([C@H](C)C(=O)NCCC2=CCN(C)CC2)cc1 ZINC000095450927 185369012 /nfs/dbraw/zinc/36/90/12/185369012.db2.gz PLSPVVIHSCQGRT-AWEZNQCLSA-N 0 3 302.418 2.567 30 0 DFACHN COc1ccc(CN2CCN(C)CC23CCCCC3)cc1O ZINC000093872003 193321705 /nfs/dbraw/zinc/32/17/05/193321705.db2.gz QALSXDWKPICJCL-UHFFFAOYSA-N 0 3 304.434 2.851 30 0 DFACHN COc1ccc(N[C@@H]2CCCN(Cc3cnc[nH]3)C2)cc1OC ZINC000064044297 184291915 /nfs/dbraw/zinc/29/19/15/184291915.db2.gz WBZRQGVGVAMBEP-CQSZACIVSA-N 0 3 316.405 2.503 30 0 DFACHN c1nc2n(c1-c1ccccc1)C[C@H](CNCc1ccncc1)OC2 ZINC000096269363 426413178 /nfs/dbraw/zinc/41/31/78/426413178.db2.gz ICGXDHZUPJHMEZ-KRWDZBQOSA-N 0 3 320.396 2.634 30 0 DFACHN CC(C)(C)CNC1(Cc2cc(-c3ccccn3)on2)COC1 ZINC000072321942 191122040 /nfs/dbraw/zinc/12/20/40/191122040.db2.gz QOZWLNZDKCXSQD-UHFFFAOYSA-N 0 3 301.390 2.684 30 0 DFACHN O=C(/C=C1\CN2CCC1CC2)N1CCC[C@@H](c2nccs2)C1 ZINC000222206393 426581229 /nfs/dbraw/zinc/58/12/29/426581229.db2.gz VWXHLXPFSMCFDR-MFYHJKBNSA-N 0 3 317.458 2.501 30 0 DFACHN Cc1cccc2c1[C@H](C)C[C@@H]2N[C@H]1CCN(c2cnn(C)c2)C1=O ZINC000241447081 426717092 /nfs/dbraw/zinc/71/70/92/426717092.db2.gz NRALELWMRHYNTC-COXVUDFISA-N 0 3 324.428 2.672 30 0 DFACHN CCN(CCc1nccs1)C(=O)[C@@H](C)N1[C@H](C)CC[C@@H]1C ZINC000095979516 426381104 /nfs/dbraw/zinc/38/11/04/426381104.db2.gz WQJZIQDDYDEKIX-HZSPNIEDSA-N 0 3 309.479 2.795 30 0 DFACHN Cc1ccccc1[C@@H]1CCN(CCn2cc3[nH]cccc-3c2=O)C1 ZINC000065532139 281366288 /nfs/dbraw/zinc/36/62/88/281366288.db2.gz GDYPQDJTRDREHF-MRXNPFEDSA-N 0 3 321.424 2.835 30 0 DFACHN FC(F)(F)c1ccc(CNC[C@H]2Cn3ccnc3CO2)cc1 ZINC000096269261 426413295 /nfs/dbraw/zinc/41/32/95/426413295.db2.gz LKIUDNBJEGMBSN-ZDUSSCGKSA-N 0 3 311.307 2.591 30 0 DFACHN CCN(CCc1nccs1)C(=O)[C@H](C)N1[C@H](C)CC[C@H]1C ZINC000247816424 426961793 /nfs/dbraw/zinc/96/17/93/426961793.db2.gz WQJZIQDDYDEKIX-MCIONIFRSA-N 0 3 309.479 2.795 30 0 DFACHN CCCOc1ccc(C(=O)OCCN2CCCCC2)c(O)c1 ZINC000003152886 180986635 /nfs/dbraw/zinc/98/66/35/180986635.db2.gz XEBRIXRBESUWSC-UHFFFAOYSA-N 0 3 307.390 2.824 30 0 DFACHN CCN(CCc1nccs1)C(=O)[C@H](C)N1[C@@H](C)CC[C@@H]1C ZINC000095979519 426381203 /nfs/dbraw/zinc/38/12/03/426381203.db2.gz WQJZIQDDYDEKIX-IHRRRGAJSA-N 0 3 309.479 2.795 30 0 DFACHN O=C1O[C@@H]2CN(C3Cc4ccccc4C3)C[C@@H]2N1C1CCCC1 ZINC000067690853 280311545 /nfs/dbraw/zinc/31/15/45/280311545.db2.gz JIXHTDUVCNOVEL-ZWKOTPCHSA-N 0 3 312.413 2.601 30 0 DFACHN Cn1cc(N2CCN(C[C@H]3CCCc4ccccc43)CC2)cn1 ZINC000097212748 274892953 /nfs/dbraw/zinc/89/29/53/274892953.db2.gz MGUCGYZXSRNZJN-QGZVFWFLSA-N 0 3 310.445 2.662 30 0 DFACHN CCc1ccc(CN(C)C2CCN(c3ncccn3)CC2)nc1 ZINC000095498778 185374280 /nfs/dbraw/zinc/37/42/80/185374280.db2.gz IRNWYLMCQONLAP-UHFFFAOYSA-N 0 3 311.433 2.535 30 0 DFACHN Cc1csc([C@@H](NC(=O)NC[C@@H](C)N(C)C2CC2)C2CC2)n1 ZINC000074100143 426039759 /nfs/dbraw/zinc/03/97/59/426039759.db2.gz ZVWNQTUPVVLTNS-RISCZKNCSA-N 0 3 322.478 2.685 30 0 DFACHN c1cc2ccc(N3CCCN(Cc4ccncc4)CC3)nc2[nH]1 ZINC000072130780 191045260 /nfs/dbraw/zinc/04/52/60/191045260.db2.gz HTFYAPNUJFSRLC-UHFFFAOYSA-N 0 3 307.401 2.670 30 0 DFACHN c1cn(-c2ccc3c(c2)CCC3)c(-c2cc3n(n2)CCCNC3)n1 ZINC000072477228 191179607 /nfs/dbraw/zinc/17/96/07/191179607.db2.gz XTHFCHKCLVVYMJ-UHFFFAOYSA-N 0 3 319.412 2.718 30 0 DFACHN Cc1nn(C)c(N(C)C)c1CN[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000065578210 184368493 /nfs/dbraw/zinc/36/84/93/184368493.db2.gz JOGCYJCCRASAEH-GOEBONIOSA-N 0 3 302.397 2.579 30 0 DFACHN Fc1ccc2oc(CN3CCN(c4ccncc4)CC3)nc2c1 ZINC000089807268 542532870 /nfs/dbraw/zinc/53/28/70/542532870.db2.gz RZTMHEQCSWKKFJ-UHFFFAOYSA-N 0 3 312.348 2.684 30 0 DFACHN