smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCCOc1ccccc1CN1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000217054107 358976491 /nfs/dbraw/zinc/97/64/91/358976491.db2.gz LRNXQUZDOPGTTC-FOLVSLTJSA-N 0 3 277.364 1.260 50 70 CDIAHN COc1ccccc1CCC(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000218275287 359048152 /nfs/dbraw/zinc/04/81/52/359048152.db2.gz LOPCUYRUNGAEIX-LSDHHAIUSA-N 0 3 288.391 1.790 50 70 CDIAHN Cc1cc(CC(=O)NCc2ccccc2CN(C)C)on1 ZINC000218476410 359055137 /nfs/dbraw/zinc/05/51/37/359055137.db2.gz GRXCHGFQMRVQAR-UHFFFAOYSA-N 0 3 287.363 1.904 50 70 CDIAHN C[C@@H](N)C(=O)NCc1cc2cc(Cl)ccc2[nH]1 ZINC000218121524 359041690 /nfs/dbraw/zinc/04/16/90/359041690.db2.gz RPCQHQZNPFUVHR-SSDOTTSWSA-N 0 3 251.717 1.785 50 70 CDIAHN CCc1ccc(C(=O)N(C)CC2CCN(CCO)CC2)[nH]1 ZINC000218404398 398208323 /nfs/dbraw/zinc/20/83/23/398208323.db2.gz ZRIQXZHSQAWDDG-UHFFFAOYSA-N 0 3 293.411 1.353 50 70 CDIAHN CN(C)CC[C@@H]1CCCCN1C(=O)C(=O)c1cccnc1 ZINC000217163269 358983185 /nfs/dbraw/zinc/98/31/85/358983185.db2.gz OPEDEBFPSNBCRF-AWEZNQCLSA-N 0 3 289.379 1.597 50 70 CDIAHN CC(C)=CCN1CCCn2nc([C@H](O)CN(C)C)cc2C1 ZINC000218694863 391042241 /nfs/dbraw/zinc/04/22/41/391042241.db2.gz VCBYQBJYRWGCSC-MRXNPFEDSA-N 0 3 292.427 1.650 50 70 CDIAHN CCO[C@H]1CN(Cc2cccc(-n3cccn3)c2)C[C@@H]1O ZINC000218110849 359040884 /nfs/dbraw/zinc/04/08/84/359040884.db2.gz VTTNPGHXIOPICD-HOTGVXAUSA-N 0 3 287.363 1.454 50 70 CDIAHN CCc1nccc(CN2C[C@H]3CC[C@@H](C2)[C@H]3OC)n1 ZINC000217672366 359018119 /nfs/dbraw/zinc/01/81/19/359018119.db2.gz YRCWMIZACVSKQM-JYAVWHMHSA-N 0 3 261.369 1.896 50 70 CDIAHN Cc1n[nH]c(C)c1CNC(=O)[C@H](N)CC(C)(C)C ZINC000218047401 262345436 /nfs/dbraw/zinc/34/54/36/262345436.db2.gz HENZUUAIZVRSSQ-LLVKDONJSA-N 0 3 252.362 1.406 50 70 CDIAHN Cc1nnc([C@H]2CCCN2C(=O)CN2CCCCCC2)[nH]1 ZINC000216914678 230396529 /nfs/dbraw/zinc/39/65/29/230396529.db2.gz JWZVCUYJAVSGEQ-CYBMUJFWSA-N 0 3 291.399 1.653 50 70 CDIAHN CN(C)CC[C@H]1CCCCN1C(=O)C(=O)c1cccnc1 ZINC000217163281 358983306 /nfs/dbraw/zinc/98/33/06/358983306.db2.gz OPEDEBFPSNBCRF-CQSZACIVSA-N 0 3 289.379 1.597 50 70 CDIAHN CCN1CCC[C@@H]1CNC(=O)c1cc(-c2ccncc2)n[nH]1 ZINC000218292163 359049155 /nfs/dbraw/zinc/04/91/55/359049155.db2.gz RYNWQHNJSNXTGI-CYBMUJFWSA-N 0 3 299.378 1.686 50 70 CDIAHN COCc1ncc(CN2C[C@H]3CC[C@@H](C2)[C@H]3OC)cn1 ZINC000217936353 359032916 /nfs/dbraw/zinc/03/29/16/359032916.db2.gz WNKNOZHJOQHLRI-NHAGDIPZSA-N 0 3 277.368 1.480 50 70 CDIAHN CCc1nc(CN2CCN(C)C[C@@H]2c2ccccc2)n[nH]1 ZINC000159586094 364237934 /nfs/dbraw/zinc/23/79/34/364237934.db2.gz VLCGQTNDNJYKNU-CQSZACIVSA-N 0 3 285.395 1.856 50 70 CDIAHN CN1CCN2CCN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2C1 ZINC000217403685 358999475 /nfs/dbraw/zinc/99/94/75/358999475.db2.gz DNSPDOXKRUZGDJ-AWEZNQCLSA-N 0 3 291.443 1.139 50 70 CDIAHN CC(C)Cc1cc(CN2C[C@H]3CC[C@@H](C2)[C@H]3O)n[nH]1 ZINC000217979895 359034359 /nfs/dbraw/zinc/03/43/59/359034359.db2.gz HFNIDBVHPDGEFI-JYAVWHMHSA-N 0 3 263.385 1.811 50 70 CDIAHN CCN1CCC[C@H]1CNC(=O)c1cc(-c2ccncc2)n[nH]1 ZINC000218292248 359049538 /nfs/dbraw/zinc/04/95/38/359049538.db2.gz RYNWQHNJSNXTGI-ZDUSSCGKSA-N 0 3 299.378 1.686 50 70 CDIAHN O=C(CN1CCCCCCC1)NCCn1cccn1 ZINC000217207917 358984854 /nfs/dbraw/zinc/98/48/54/358984854.db2.gz AORBBBVSFQZDPK-UHFFFAOYSA-N 0 3 264.373 1.265 50 70 CDIAHN C[C@H](C(=O)N(C)C)N(C)Cc1cc(CN(C)C)cs1 ZINC000218633733 359060088 /nfs/dbraw/zinc/06/00/88/359060088.db2.gz QLMDYGYREHIRFR-LLVKDONJSA-N 0 3 283.441 1.718 50 70 CDIAHN O=C(CN1CCCCCC1)N1CCC(n2cnnc2)CC1 ZINC000217837857 359028540 /nfs/dbraw/zinc/02/85/40/359028540.db2.gz ZIMPFJCBANQGHT-UHFFFAOYSA-N 0 3 291.399 1.318 50 70 CDIAHN Cc1nn(C)c(C)c1CN(C)[C@@H]1CCCC[C@@H]1O ZINC000217651855 359016278 /nfs/dbraw/zinc/01/62/78/359016278.db2.gz GYEPMTLHRROTEM-KGLIPLIRSA-N 0 3 251.374 1.772 50 70 CDIAHN CC(C)[C@@H](N)C(=O)NCc1cc(-c2ccccc2)n[nH]1 ZINC000218001803 359035145 /nfs/dbraw/zinc/03/51/45/359035145.db2.gz DTTJQYBFRPWWSK-CQSZACIVSA-N 0 3 272.352 1.676 50 70 CDIAHN CC[C@@H]1CCCCN1CC(=O)N(C)Cc1cnccn1 ZINC000218101553 359040338 /nfs/dbraw/zinc/04/03/38/359040338.db2.gz FEZOWGYUCMNIAV-CQSZACIVSA-N 0 3 276.384 1.700 50 70 CDIAHN CC(C)=CCN1CCCn2nc([C@@H](O)CN(C)C)cc2C1 ZINC000218694796 277324833 /nfs/dbraw/zinc/32/48/33/277324833.db2.gz VCBYQBJYRWGCSC-INIZCTEOSA-N 0 3 292.427 1.650 50 70 CDIAHN O=C(CN1CCCCCCC1)NCc1ncc[nH]1 ZINC000217364601 358996400 /nfs/dbraw/zinc/99/64/00/358996400.db2.gz LFLHBNFANCDTER-UHFFFAOYSA-N 0 3 250.346 1.292 50 70 CDIAHN Cc1nnc([C@H](C)NC(=O)CN2CCCCCC2)[nH]1 ZINC000217498078 359004981 /nfs/dbraw/zinc/00/49/81/359004981.db2.gz IQLLOGSQGCVWBV-JTQLQIEISA-N 0 3 265.361 1.166 50 70 CDIAHN O=c1[nH]c2cc3c(cc2cc1CN1CCCC1)OCO3 ZINC000218517698 359056491 /nfs/dbraw/zinc/05/64/91/359056491.db2.gz XXKSSRASVHTJHT-UHFFFAOYSA-N 0 3 272.304 1.853 50 70 CDIAHN CCCN1CC[C@@H](NC(=O)CN(C)Cc2cccnc2)C1 ZINC000217503348 359006292 /nfs/dbraw/zinc/00/62/92/359006292.db2.gz QQVPSCNIQODMKV-OAHLLOKOSA-N 0 3 290.411 1.114 50 70 CDIAHN CN1CCC[C@]2(CCCN(C(=O)c3cccc(N)n3)C2)C1 ZINC000217206313 358985502 /nfs/dbraw/zinc/98/55/02/358985502.db2.gz FJGFPHIIQNMKBA-INIZCTEOSA-N 0 3 288.395 1.612 50 70 CDIAHN COc1ccnc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c1 ZINC000218102713 359040146 /nfs/dbraw/zinc/04/01/46/359040146.db2.gz VRIXKXGEVCZNIC-RYUDHWBXSA-N 0 3 275.352 1.256 50 70 CDIAHN COc1cccc2c(O)c(C(=O)NCCN(C)C)cnc12 ZINC000218413460 398208222 /nfs/dbraw/zinc/20/82/22/398208222.db2.gz HIPLHQLGHYFBPN-UHFFFAOYSA-N 0 3 289.335 1.240 50 70 CDIAHN CN1CCC[C@@]2(CCCN(C(=O)c3cccc(N)n3)C2)C1 ZINC000217206304 358985091 /nfs/dbraw/zinc/98/50/91/358985091.db2.gz FJGFPHIIQNMKBA-MRXNPFEDSA-N 0 3 288.395 1.612 50 70 CDIAHN Cc1ccccc1[C@H](O)CNC(=O)[C@@H](N)C(C)C ZINC000159844133 364273181 /nfs/dbraw/zinc/27/31/81/364273181.db2.gz QVJMFZNEIHZUTF-OLZOCXBDSA-N 0 3 250.342 1.128 50 70 CDIAHN CN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(Cl)s2)C1 ZINC000218514365 359056515 /nfs/dbraw/zinc/05/65/15/359056515.db2.gz IFBHCLSGPUWBAB-BDAKNGLRSA-N 0 3 288.800 1.539 50 70 CDIAHN CC[C@H](C)[C@H](N)C(=O)N(C)CCc1scnc1C ZINC000218730930 359063432 /nfs/dbraw/zinc/06/34/32/359063432.db2.gz STBRHXWZMKTZTF-CABZTGNLSA-N 0 3 269.414 1.826 50 70 CDIAHN C[C@@H](C(=O)N(C)C)N(C)Cc1cc(CN(C)C)cs1 ZINC000218633645 359060221 /nfs/dbraw/zinc/06/02/21/359060221.db2.gz QLMDYGYREHIRFR-NSHDSACASA-N 0 3 283.441 1.718 50 70 CDIAHN CC(C)N1CC[C@@H](CNC(=O)C(=O)c2ccco2)C1 ZINC000217529936 359007862 /nfs/dbraw/zinc/00/78/62/359007862.db2.gz OUYFAUNWNDZOBD-NSHDSACASA-N 0 3 264.325 1.309 50 70 CDIAHN Cc1nnc([C@@H](C)NC(=O)CN2CCCCCC2)[nH]1 ZINC000217497983 359005149 /nfs/dbraw/zinc/00/51/49/359005149.db2.gz IQLLOGSQGCVWBV-SNVBAGLBSA-N 0 3 265.361 1.166 50 70 CDIAHN CCCN1CC[C@H](NC(=O)CN(C)Cc2cccnc2)C1 ZINC000217503420 359005842 /nfs/dbraw/zinc/00/58/42/359005842.db2.gz QQVPSCNIQODMKV-HNNXBMFYSA-N 0 3 290.411 1.114 50 70 CDIAHN CN1CCN(C(=O)Cc2c[nH]cn2)C[C@H]1c1ccccc1 ZINC000217126583 358981658 /nfs/dbraw/zinc/98/16/58/358981658.db2.gz HTBZPPFHEXTFES-HNNXBMFYSA-N 0 3 284.363 1.468 50 70 CDIAHN COc1cc(CN2CCN3CCN(C)C[C@@H]3C2)ccc1F ZINC000217931218 359032663 /nfs/dbraw/zinc/03/26/63/359032663.db2.gz GZQKBJPYCYYOKG-CQSZACIVSA-N 0 3 293.386 1.266 50 70 CDIAHN CN1CCN(C(=O)Cc2c[nH]cn2)C[C@@H]1c1ccccc1 ZINC000217126572 358981234 /nfs/dbraw/zinc/98/12/34/358981234.db2.gz HTBZPPFHEXTFES-OAHLLOKOSA-N 0 3 284.363 1.468 50 70 CDIAHN Cc1cc(C(=O)N2CCC3(C2)CC[NH2+]CC3)ccc1[O-] ZINC000218640670 361597901 /nfs/dbraw/zinc/59/79/01/361597901.db2.gz OYZDOIFADKOMJP-UHFFFAOYSA-N 0 3 274.364 1.916 50 70 CDIAHN Cc1nnc([C@@H]2CCCN2C(=O)CN2CCCCCC2)[nH]1 ZINC000216914649 230396459 /nfs/dbraw/zinc/39/64/59/230396459.db2.gz JWZVCUYJAVSGEQ-ZDUSSCGKSA-N 0 3 291.399 1.653 50 70 CDIAHN CSCCCN1CCN(Cc2ccccc2)C[C@@H](O)C1 ZINC000217017604 358974299 /nfs/dbraw/zinc/97/42/99/358974299.db2.gz FMIUBDJFHMPITD-INIZCTEOSA-N 0 3 294.464 1.918 50 70 CDIAHN CC(C)N1CC[C@H](CNC(=O)C(=O)c2ccco2)C1 ZINC000217530025 359007495 /nfs/dbraw/zinc/00/74/95/359007495.db2.gz OUYFAUNWNDZOBD-LLVKDONJSA-N 0 3 264.325 1.309 50 70 CDIAHN Cc1ccccc1[C@@H](O)CNC(=O)[C@@H](N)C(C)C ZINC000159844253 364273081 /nfs/dbraw/zinc/27/30/81/364273081.db2.gz QVJMFZNEIHZUTF-STQMWFEESA-N 0 3 250.342 1.128 50 70 CDIAHN CN1CCC(O)(CNC(=O)CCc2ccc(F)cc2)CC1 ZINC000218149637 361597988 /nfs/dbraw/zinc/59/79/88/361597988.db2.gz CNXTWQJJOYVFLT-UHFFFAOYSA-N 0 3 294.370 1.331 50 70 CDIAHN CN(Cc1ccon1)C(=O)CN1CCCCCCC1 ZINC000217797424 189712104 /nfs/dbraw/zinc/71/21/04/189712104.db2.gz SSABXGNPKPTHOC-UHFFFAOYSA-N 0 3 265.357 1.899 50 70 CDIAHN CC[C@H]1CCCCN1CC(=O)N(C)Cc1cnccn1 ZINC000218101634 359039840 /nfs/dbraw/zinc/03/98/40/359039840.db2.gz FEZOWGYUCMNIAV-AWEZNQCLSA-N 0 3 276.384 1.700 50 70 CDIAHN