smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)cc1[C@@H](C)NC(=O)C1CCN(Cc2ccco2)CC1 ZINC000217975642 241288752 /nfs/dbraw/zinc/28/87/52/241288752.db2.gz FRDWMUIQZSLJER-CYBMUJFWSA-N 0 3 330.432 2.411 50 70 EEIAHN Cc1cc(C(=O)NCC2(c3ccccc3)CCN(C)CC2)nc(C)n1 ZINC000218341025 241315876 /nfs/dbraw/zinc/31/58/76/241315876.db2.gz YNPUOSVWHCDJMM-UHFFFAOYSA-N 0 3 338.455 2.487 50 70 EEIAHN Cc1nc2ccccc2c(N[C@@H]2CCOC[C@H]2OCCN(C)C)n1 ZINC000218053662 241293160 /nfs/dbraw/zinc/29/31/60/241293160.db2.gz AJKYRVBALIKLFW-IAGOWNOFSA-N 0 3 330.432 2.086 50 70 EEIAHN O=C(Cc1cccc(Cl)c1)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1 ZINC000218712720 241340979 /nfs/dbraw/zinc/34/09/79/241340979.db2.gz TTWPDIUZWIJTPW-BZZMCLGOSA-N 0 3 334.847 2.250 50 70 EEIAHN CCCCc1nc(CN2CCN(Cc3ccccc3)C[C@@H](O)C2)c[nH]1 ZINC000217175507 535100717 /nfs/dbraw/zinc/10/07/17/535100717.db2.gz GDLJTPPCQJAHJI-LJQANCHMSA-N 0 3 342.487 2.431 50 70 EEIAHN CCCCc1ncc(CN2CCN(Cc3ccccc3)C[C@@H](O)C2)[nH]1 ZINC000217175507 535100720 /nfs/dbraw/zinc/10/07/20/535100720.db2.gz GDLJTPPCQJAHJI-LJQANCHMSA-N 0 3 342.487 2.431 50 70 EEIAHN CN(C)c1ccccc1C(=O)N1CCCO[C@@H](CN2CCCCC2)C1 ZINC000216986756 282299995 /nfs/dbraw/zinc/29/99/95/282299995.db2.gz XTCBAMFRZPJTAN-KRWDZBQOSA-N 0 3 345.487 2.470 50 70 EEIAHN CC[C@H](O)c1cc2n(n1)CCN(Cc1cc(CN(C)C)cs1)C2 ZINC000217373266 241246189 /nfs/dbraw/zinc/24/61/89/241246189.db2.gz WIHBRABDEOYIOS-KRWDZBQOSA-N 0 3 334.489 2.465 50 70 EEIAHN CN(CCNc1cc(C2CC(O)C2)ncn1)CCc1ccccc1 ZINC000218605503 241335658 /nfs/dbraw/zinc/33/56/58/241335658.db2.gz JFMTZWXIVFXFTA-UHFFFAOYSA-N 0 3 326.444 2.301 50 70 EEIAHN Cc1cc(-n2cccn2)ccc1CN(C)C[C@@H](C)N1CCOCC1 ZINC000218659363 241337291 /nfs/dbraw/zinc/33/72/91/241337291.db2.gz HNJGWKAVOXMKOY-QGZVFWFLSA-N 0 3 328.460 2.333 50 70 EEIAHN CN1CCC(C(=O)N(CCCn2ccnc2)Cc2ccncc2)CC1 ZINC000217149518 241238336 /nfs/dbraw/zinc/23/83/36/241238336.db2.gz HGRIPDOAQYJMNQ-UHFFFAOYSA-N 0 3 341.459 2.039 50 70 EEIAHN CCN1CCC[C@H]1CNC(=O)Cn1ccc2c1cccc2NC(C)=O ZINC000218365957 241317609 /nfs/dbraw/zinc/31/76/09/241317609.db2.gz LEQDVOWENKUMNQ-HNNXBMFYSA-N 0 3 342.443 2.200 50 70 EEIAHN COCCN1CCC(CNC(=O)[C@@H](c2ccc(C)cc2)N(C)C)CC1 ZINC000218649035 536858133 /nfs/dbraw/zinc/85/81/33/536858133.db2.gz MRBUUSCBTGFMOP-LJQANCHMSA-N 0 3 347.503 2.072 50 70 EEIAHN Cc1nn(C)cc1[C@H](C)NC(=O)C1CCN(Cc2ccco2)CC1 ZINC000217975722 241287133 /nfs/dbraw/zinc/28/71/33/241287133.db2.gz FRDWMUIQZSLJER-ZDUSSCGKSA-N 0 3 330.432 2.411 50 70 EEIAHN CCN1CCC[C@@H]1CNC(=O)c1c(C)cc(C)n(CC2CC2)c1=O ZINC000218445399 535567589 /nfs/dbraw/zinc/56/75/89/535567589.db2.gz MVHZDAXDSSXBQH-MRXNPFEDSA-N 0 3 331.460 2.089 50 70 EEIAHN COCCN1CCC(CNC(=O)[C@H](c2ccc(C)cc2)N(C)C)CC1 ZINC000218649126 536858018 /nfs/dbraw/zinc/85/80/18/536858018.db2.gz MRBUUSCBTGFMOP-IBGZPJMESA-N 0 3 347.503 2.072 50 70 EEIAHN CCN1CCC[C@@H]1CNC(=O)Cn1ccc2c1cccc2NC(C)=O ZINC000218365874 241317486 /nfs/dbraw/zinc/31/74/86/241317486.db2.gz LEQDVOWENKUMNQ-OAHLLOKOSA-N 0 3 342.443 2.200 50 70 EEIAHN CN(C)c1ccccc1C(=O)N1CCCO[C@H](CN2CCCCC2)C1 ZINC000216986773 289418268 /nfs/dbraw/zinc/41/82/68/289418268.db2.gz XTCBAMFRZPJTAN-QGZVFWFLSA-N 0 3 345.487 2.470 50 70 EEIAHN CC(C)(C)NC(=O)COc1ccc(CN2C[C@H]3CC[C@@H](C2)[C@H]3O)cc1 ZINC000217613060 241263926 /nfs/dbraw/zinc/26/39/26/241263926.db2.gz YKEZFISMFFOFPD-MNZLEMJZSA-N 0 3 346.471 2.183 50 70 EEIAHN Cc1ccc(F)cc1CC(=O)N1CCN(CC(C)C)[C@H](CCO)C1 ZINC000218558091 241330717 /nfs/dbraw/zinc/33/07/17/241330717.db2.gz VRXGVGZAOHKLOK-GOSISDBHSA-N 0 3 336.451 2.228 50 70 EEIAHN Cc1ccc2c(N3CCn4nc([C@H](O)CO)cc4C3)ccnc2c1C ZINC000217716556 241270385 /nfs/dbraw/zinc/27/03/85/241270385.db2.gz OZQAIPVIHYVEND-GOSISDBHSA-N 0 3 338.411 2.094 50 70 EEIAHN CN(C)[C@H]1CN(C(=O)c2ccc3c(c2)c2ccccc2n3C)C[C@@H]1O ZINC000218645476 241336550 /nfs/dbraw/zinc/33/65/50/241336550.db2.gz YXLKVXJJRZXKKO-OALUTQOASA-N 0 3 337.423 2.078 50 70 EEIAHN O[C@@H]1CN(CCC(F)(F)F)CCN(C2Cc3ccccc3C2)C1 ZINC000216962262 241229847 /nfs/dbraw/zinc/22/98/47/241229847.db2.gz NCLYJVAUWYCIEP-MRXNPFEDSA-N 0 3 328.378 2.085 50 70 EEIAHN O=C(C(=O)N1CCC(N2CCc3ccccc3C2)CC1)c1cccnc1 ZINC000216983313 241230883 /nfs/dbraw/zinc/23/08/83/241230883.db2.gz WPMVYBXTDVYCQL-UHFFFAOYSA-N 0 3 349.434 2.314 50 70 EEIAHN OCc1cc2n(n1)CCN(Cc1cc(CN3CCCC3)cs1)C2 ZINC000217464154 241251368 /nfs/dbraw/zinc/25/13/68/241251368.db2.gz POUZSQOJLHRQMD-UHFFFAOYSA-N 0 3 332.473 2.049 50 70 EEIAHN Cc1ccc(F)cc1CC(=O)N1CCN(CC(C)C)[C@@H](CCO)C1 ZINC000218558017 241331680 /nfs/dbraw/zinc/33/16/80/241331680.db2.gz VRXGVGZAOHKLOK-SFHVURJKSA-N 0 3 336.451 2.228 50 70 EEIAHN O=C(CSCCN1CCCC1)N1CC(c2nc3ccccc3[nH]2)C1 ZINC000218770405 241344651 /nfs/dbraw/zinc/34/46/51/241344651.db2.gz QVMYXGMSEMNXHW-UHFFFAOYSA-N 0 3 344.484 2.318 50 70 EEIAHN CN1CCC(CNC(=O)[C@H](O)c2ccccc2)(c2ccccc2)CC1 ZINC000217211122 241242908 /nfs/dbraw/zinc/24/29/08/241242908.db2.gz OMBIXNXWGWWKDJ-LJQANCHMSA-N 0 3 338.451 2.500 50 70 EEIAHN Cc1ccc2c(N3CCn4nc([C@@H](O)CO)cc4C3)ccnc2c1C ZINC000217716461 241270205 /nfs/dbraw/zinc/27/02/05/241270205.db2.gz OZQAIPVIHYVEND-SFHVURJKSA-N 0 3 338.411 2.094 50 70 EEIAHN Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCCCC1 ZINC000218520166 241328794 /nfs/dbraw/zinc/32/87/94/241328794.db2.gz AVBDOWLHOFATER-UHFFFAOYSA-N 0 3 333.476 2.453 50 70 EEIAHN O[C@H]1CN(Cc2nnc(-c3ccccc3)o2)CCN(C2CCCC2)C1 ZINC000217115060 241234905 /nfs/dbraw/zinc/23/49/05/241234905.db2.gz ZVEIZQNWORUTSP-KRWDZBQOSA-N 0 3 342.443 2.158 50 70 EEIAHN CN1CCN(CC(C)(C)CN2CCOCC2)C[C@@H]1c1ccccc1 ZINC000217201988 241240471 /nfs/dbraw/zinc/24/04/71/241240471.db2.gz BWJDYMSFGZOGQC-LJQANCHMSA-N 0 3 331.504 2.334 50 70 EEIAHN COc1ccc(-n2cccn2)c(CN(C)C[C@H](C)N2CCOCC2)c1 ZINC000218541737 295051984 /nfs/dbraw/zinc/05/19/84/295051984.db2.gz NSPIAQSSPUQGKO-INIZCTEOSA-N 0 3 344.459 2.033 50 70 EEIAHN N[C@@H](Cc1ccccc1)C(=O)N1CCC(Oc2cccnc2)CC1 ZINC000218357779 241317037 /nfs/dbraw/zinc/31/70/37/241317037.db2.gz DAZOTWHNSUYRNU-SFHVURJKSA-N 0 3 325.412 2.021 50 70 EEIAHN O=C(C1CC[NH+](Cc2ccco2)CC1)N1CCC[C@@H](c2nnc[n-]2)C1 ZINC000217439855 241250863 /nfs/dbraw/zinc/25/08/63/241250863.db2.gz GZYQTHMHNVTYJQ-OAHLLOKOSA-N 0 3 343.431 2.016 50 70 EEIAHN O=C(C1CCN(Cc2ccco2)CC1)N1CCC[C@@H](c2nnc[nH]2)C1 ZINC000217439855 241250869 /nfs/dbraw/zinc/25/08/69/241250869.db2.gz GZYQTHMHNVTYJQ-OAHLLOKOSA-N 0 3 343.431 2.016 50 70 EEIAHN CCc1ccc(CN2CCCn3nc([C@H](O)CN(C)C)cc3C2)o1 ZINC000218192998 241303344 /nfs/dbraw/zinc/30/33/44/241303344.db2.gz ADZWEPIDZFJKGP-GOSISDBHSA-N 0 3 332.448 2.039 50 70 EEIAHN CSc1ncc(CNC(=O)C2CCN(Cc3ccco3)CC2)n1C ZINC000218357396 241318054 /nfs/dbraw/zinc/31/80/54/241318054.db2.gz WRWJIKGYQQBCMU-UHFFFAOYSA-N 0 3 348.472 2.263 50 70 EEIAHN OCc1cc2n(n1)CCN(Cc1cc(CN3CCCCC3)cs1)C2 ZINC000217674749 241268334 /nfs/dbraw/zinc/26/83/34/241268334.db2.gz MTYAHPGUEFRLRC-UHFFFAOYSA-N 0 3 346.500 2.439 50 70 EEIAHN O=C(C1CC[NH+](Cc2ccco2)CC1)N1CCC[C@H](c2nnc[n-]2)C1 ZINC000217439944 241250411 /nfs/dbraw/zinc/25/04/11/241250411.db2.gz GZYQTHMHNVTYJQ-HNNXBMFYSA-N 0 3 343.431 2.016 50 70 EEIAHN O=C(C1CCN(Cc2ccco2)CC1)N1CCC[C@H](c2nnc[nH]2)C1 ZINC000217439944 241250415 /nfs/dbraw/zinc/25/04/15/241250415.db2.gz GZYQTHMHNVTYJQ-HNNXBMFYSA-N 0 3 343.431 2.016 50 70 EEIAHN CC[C@@H](O)c1cc2n(n1)CCN(Cc1cc(CN(C)C)cs1)C2 ZINC000217373185 241246837 /nfs/dbraw/zinc/24/68/37/241246837.db2.gz WIHBRABDEOYIOS-QGZVFWFLSA-N 0 3 334.489 2.465 50 70 EEIAHN CN(C)C[C@@]1(CO)CCCN(C(=O)c2ccc(N3CCCC3)cc2)C1 ZINC000217014721 241231288 /nfs/dbraw/zinc/23/12/88/241231288.db2.gz GEVCFHZVSGXDAD-FQEVSTJZSA-N 0 3 345.487 2.063 50 70 EEIAHN COc1ccc(-n2cccn2)c(CN(C)C[C@@H](C)N2CCOCC2)c1 ZINC000218541666 464108381 /nfs/dbraw/zinc/10/83/81/464108381.db2.gz NSPIAQSSPUQGKO-MRXNPFEDSA-N 0 3 344.459 2.033 50 70 EEIAHN CCn1ccc2c1cccc2CN1CCC[C@H]1C(=O)N1CCOCC1 ZINC000217173718 241239224 /nfs/dbraw/zinc/23/92/24/241239224.db2.gz KMUMVDICVSYFJV-IBGZPJMESA-N 0 3 341.455 2.484 50 70 EEIAHN CN1CCC(C(=O)NCc2cnn3cccnc23)(c2ccccc2)CC1 ZINC000217574043 241261010 /nfs/dbraw/zinc/26/10/10/241261010.db2.gz BANHDWSLVPXJRN-UHFFFAOYSA-N 0 3 349.438 2.009 50 70 EEIAHN O=C(NC[C@H]1COCCO1)c1cccc(CN2CCCCCC2)c1 ZINC000217842083 241280015 /nfs/dbraw/zinc/28/00/15/241280015.db2.gz TWQYLSAAYHANLV-SFHVURJKSA-N 0 3 332.444 2.208 50 70 EEIAHN Cc1cc(=O)cc(C(=O)NC2CCN(CCc3ccccc3)CC2)o1 ZINC000218743822 241343188 /nfs/dbraw/zinc/34/31/88/241343188.db2.gz MJVNIEQHQTYXES-UHFFFAOYSA-N 0 3 340.423 2.385 50 70 EEIAHN CCN1CCC[C@H]1CNC(=O)c1c(C)cc(C)n(CC2CC2)c1=O ZINC000218445469 241321533 /nfs/dbraw/zinc/32/15/33/241321533.db2.gz MVHZDAXDSSXBQH-INIZCTEOSA-N 0 3 331.460 2.089 50 70 EEIAHN Cc1cc(-n2cccn2)ccc1CN(C)C[C@H](C)N1CCOCC1 ZINC000218659438 241336261 /nfs/dbraw/zinc/33/62/61/241336261.db2.gz HNJGWKAVOXMKOY-KRWDZBQOSA-N 0 3 328.460 2.333 50 70 EEIAHN O=C(NC[C@@H]1COCCO1)c1cccc(CN2CCCCCC2)c1 ZINC000217841998 241278609 /nfs/dbraw/zinc/27/86/09/241278609.db2.gz TWQYLSAAYHANLV-GOSISDBHSA-N 0 3 332.444 2.208 50 70 EEIAHN c1ccc(O[C@@H]2CCOC[C@H]2NC2CSCCSC2)nc1 ZINC000218559691 464108396 /nfs/dbraw/zinc/10/83/96/464108396.db2.gz JRWWTPVUDSKLPJ-ZIAGYGMSSA-N 0 3 326.487 2.056 50 70 EEIAHN CCc1ccc(CN2CCCn3nc([C@@H](O)CN(C)C)cc3C2)o1 ZINC000218192922 241304437 /nfs/dbraw/zinc/30/44/37/241304437.db2.gz ADZWEPIDZFJKGP-SFHVURJKSA-N 0 3 332.448 2.039 50 70 EEIAHN CN(C)C[C@]1(CO)CCCN(C(=O)c2ccc(N3CCCC3)cc2)C1 ZINC000217014759 535973540 /nfs/dbraw/zinc/97/35/40/535973540.db2.gz GEVCFHZVSGXDAD-HXUWFJFHSA-N 0 3 345.487 2.063 50 70 EEIAHN