smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2cc(N)[nH+]cc12 199808858 673972721 /nfs/dbraw/zinc/97/27/21/673972721.db2.gz MFIOINHITPPEMH-UHFFFAOYSA-N 1 1 158.204 2.125 40 0 AEABMO CC(C)(C)[N@H+]1C[C@H]2CCC(=O)[C@@H]2C1 521824919 673972728 /nfs/dbraw/zinc/97/27/28/673972728.db2.gz YNYIXZPHSFSVEH-RKDXNWHRSA-N 1 1 181.279 2.179 40 0 AEABMO CC(C)(C)[N@H+]1C[C@@H]2CCC(=O)[C@H]2C1 521824918 673972802 /nfs/dbraw/zinc/97/28/02/673972802.db2.gz YNYIXZPHSFSVEH-IUCAKERBSA-N 1 1 181.279 2.179 40 0 AEABMO CC[C@@H](C)C[N@H+]1CCNCCC1(C)C 712541728 674012022 /nfs/dbraw/zinc/01/20/22/674012022.db2.gz VMLOYRTVWZBHHA-LLVKDONJSA-N 1 1 198.354 2.106 40 0 AEABMO CC[C@H](C)C[N@H+]1CCNCCC1(C)C 712541730 674012824 /nfs/dbraw/zinc/01/28/24/674012824.db2.gz VMLOYRTVWZBHHA-NSHDSACASA-N 1 1 198.354 2.106 40 0 AEABMO C[C@@H]1C[N@@H+](C)Cc2ccccc21 39650731 571937193 /nfs/dbraw/zinc/93/71/93/571937193.db2.gz XGXBWNUSKRIFMX-SECBINFHSA-N 1 1 161.248 2.236 40 0 AEABMO CC1=[NH+]C(C)(C)C[C@H]2CC[C@@H](O)[C@@H]12 61965904 486764600 /nfs/dbraw/zinc/76/46/00/486764600.db2.gz VYWRHLTWKXDAGS-BBBLOLIVSA-N 1 1 181.279 2.017 40 0 AEABMO CC1=[NH+]C(C)(C)C[C@@H]2CC[C@@H](O)[C@@H]12 61965906 486763893 /nfs/dbraw/zinc/76/38/93/486763893.db2.gz VYWRHLTWKXDAGS-AEJSXWLSSA-N 1 1 181.279 2.017 40 0 AEABMO CCCC[C@H]1C[C@H](O)C[N@H+]1CC1CC1 217882201 487028139 /nfs/dbraw/zinc/02/81/39/487028139.db2.gz HADZCTBNJRBSNS-RYUDHWBXSA-N 1 1 197.322 2.022 40 0 AEABMO CCCC[C@@H]1C[C@H](O)C[N@H+]1CC1CC1 217882119 487028261 /nfs/dbraw/zinc/02/82/61/487028261.db2.gz HADZCTBNJRBSNS-NEPJUHHUSA-N 1 1 197.322 2.022 40 0 AEABMO CCCC[N@H+]1C[C@H](O)C[C@@H]1CCC 199206850 490063321 /nfs/dbraw/zinc/06/33/21/490063321.db2.gz WFBXWANWMQNCIC-WDEREUQCSA-N 1 1 185.311 2.022 40 0 AEABMO CCCC[N@H+]1C[C@@H](O)C[C@@H]1CCC 199206868 490063400 /nfs/dbraw/zinc/06/34/00/490063400.db2.gz WFBXWANWMQNCIC-QWRGUYRKSA-N 1 1 185.311 2.022 40 0 AEABMO CCc1[nH+]ccn1Cc1ccccc1 161627 342930180 /nfs/dbraw/zinc/93/01/80/342930180.db2.gz OQZDJLFNMXRJHZ-UHFFFAOYSA-N 1 1 186.258 2.494 40 0 AEABMO Cc1c(N)[nH+]cc2ccccc12 1565750 342947795 /nfs/dbraw/zinc/94/77/95/342947795.db2.gz DWLVOLHIRQSGOK-UHFFFAOYSA-N 1 1 158.204 2.125 40 0 AEABMO Cc1ccc[nH+]c1NCc1ccccn1 1585269 342949262 /nfs/dbraw/zinc/94/92/62/342949262.db2.gz HWYPFEFGNMQAOG-UHFFFAOYSA-N 1 1 199.257 2.397 40 0 AEABMO C[C@H]1CCCC[N@H+]1Cc1cccnc1 4926312 342996892 /nfs/dbraw/zinc/99/68/92/342996892.db2.gz BWJRILXWXJBZGL-NSHDSACASA-N 1 1 190.290 2.456 40 0 AEABMO Cc1ncccc1[C@H]1CCC[N@@H+]1C 6389836 343014062 /nfs/dbraw/zinc/01/40/62/343014062.db2.gz VNCAJINVSUVLQL-LLVKDONJSA-N 1 1 176.263 2.157 40 0 in-vitro AEABMO CC1=C(C)[N@@H+](C)CCC1 6654944 343015547 /nfs/dbraw/zinc/01/55/47/343015547.db2.gz NBYIBMAPRBKANF-UHFFFAOYSA-N 1 1 125.215 2.006 40 0 AEABMO C[C@H]1CCC[C@@H]([NH2+]CCCN(C)C)C1 19958251 343065339 /nfs/dbraw/zinc/06/53/39/343065339.db2.gz MYMABUQQEZBLRB-NWDGAFQWSA-N 1 1 198.354 2.106 40 0 AEABMO C[C@H]1CCC[C@H]([NH2+]CCCN(C)C)C1 19958258 343065384 /nfs/dbraw/zinc/06/53/84/343065384.db2.gz MYMABUQQEZBLRB-RYUDHWBXSA-N 1 1 198.354 2.106 40 0 AEABMO CCCN1CCC([NH2+]CC(C)C)CC1 19882952 343063271 /nfs/dbraw/zinc/06/32/71/343063271.db2.gz RMXXCTWMNAPWQI-UHFFFAOYSA-N 1 1 198.354 2.106 40 0 AEABMO CCCCN(CCCC)C[C@H](C)[NH3+] 20485091 343073947 /nfs/dbraw/zinc/07/39/47/343073947.db2.gz LIVRFXLUVXRPEX-NSHDSACASA-N 1 1 186.343 2.236 40 0 AEABMO C[C@H]1[C@@H](c2ccccc2)OCC[N@@H+]1C 22010379 343077531 /nfs/dbraw/zinc/07/75/31/343077531.db2.gz MFOCDFTXLCYLKU-JQWIXIFHSA-N 1 1 191.274 2.078 40 0 fda AEABMO C[C@H]1[C@@H](c2ccccc2)OCC[N@H+]1C 22010379 343077533 /nfs/dbraw/zinc/07/75/33/343077533.db2.gz MFOCDFTXLCYLKU-JQWIXIFHSA-N 1 1 191.274 2.078 40 0 fda AEABMO CC1=[NH+]C(C)(C)C[C@H]2CC[C@@H](O)[C@H]12 31637286 343093646 /nfs/dbraw/zinc/09/36/46/343093646.db2.gz VYWRHLTWKXDAGS-OPRDCNLKSA-N 1 1 181.279 2.017 40 0 AEABMO CCCCN1C=CC[N@@H+](CCCC)C1 31614643 343093811 /nfs/dbraw/zinc/09/38/11/343093811.db2.gz QVVFVOPHFQHDCU-UHFFFAOYSA-N 1 1 196.338 2.147 40 0 AEABMO Cc1ccc2cc(C)c(N)[nH+]c2c1 32099231 343097633 /nfs/dbraw/zinc/09/76/33/343097633.db2.gz DVVOWNIGVPWEML-UHFFFAOYSA-N 1 1 172.231 2.434 40 0 AEABMO CCC[N@@H+](C)C[C@@H](N)c1ccccc1 37098245 343159743 /nfs/dbraw/zinc/15/97/43/343159743.db2.gz DHMHVRXMKOEJNE-GFCCVEGCSA-N 1 1 192.306 2.028 40 0 AEABMO CCCN(C)C[C@@H]([NH3+])c1ccccc1 37098245 343159744 /nfs/dbraw/zinc/15/97/44/343159744.db2.gz DHMHVRXMKOEJNE-GFCCVEGCSA-N 1 1 192.306 2.028 40 0 AEABMO CC(C)[N@H+]1CCc2c(N)cccc2C1 38032525 343183453 /nfs/dbraw/zinc/18/34/53/343183453.db2.gz UYEWQZFYPVLJPC-UHFFFAOYSA-N 1 1 190.290 2.035 40 0 AEABMO CCCCCC[C@H](C)[NH+]1CCNCC1 38086599 343184383 /nfs/dbraw/zinc/18/43/83/343184383.db2.gz BKGJIPVPTRWBSR-LBPRGKRZSA-N 1 1 198.354 2.251 40 0 AEABMO CCCCCNCC[NH2+]C(C)(C)C 39712273 343214178 /nfs/dbraw/zinc/21/41/78/343214178.db2.gz WSMMHWPHZZQNAP-UHFFFAOYSA-N 1 1 186.343 2.154 40 0 AEABMO CCCCC[NH2+]CCNC(C)(C)C 39712273 343214180 /nfs/dbraw/zinc/21/41/80/343214180.db2.gz WSMMHWPHZZQNAP-UHFFFAOYSA-N 1 1 186.343 2.154 40 0 AEABMO C[N@H+]1CCC[C@@H]1c1ccco1 40861610 343223646 /nfs/dbraw/zinc/22/36/46/343223646.db2.gz KMVFIIBYOFOADI-MRVPVSSYSA-N 1 1 151.209 2.046 40 0 AEABMO CCC[N@H+]1C[C@@H](C)C[C@@H](C)C1 41362865 343233271 /nfs/dbraw/zinc/23/32/71/343233271.db2.gz LOSNOPKJRZHJNH-AOOOYVTPSA-N 1 1 155.285 2.374 40 0 AEABMO Cc1ccc(NC2CCC2)[nH+]c1 52211627 343302191 /nfs/dbraw/zinc/30/21/91/343302191.db2.gz BCUYAYCBYZONTB-UHFFFAOYSA-N 1 1 162.236 2.354 40 0 AEABMO CCCC[N@H+]1CCC[C@H]1CCCO 52761807 343307105 /nfs/dbraw/zinc/30/71/05/343307105.db2.gz HICTXNZGZKMWPL-NSHDSACASA-N 1 1 185.311 2.023 40 0 AEABMO Cc1cc(C)c2[nH]c(C)[nH+]c2c1 62152734 343371780 /nfs/dbraw/zinc/37/17/80/343371780.db2.gz OCAFZLRTMGCSSI-UHFFFAOYSA-N 1 1 160.220 2.488 40 0 AEABMO Cc1cc2[nH]c(N)[nH+]c2cc1Cl 73638093 343571129 /nfs/dbraw/zinc/57/11/29/343571129.db2.gz RRJIGHUKYPLKIW-UHFFFAOYSA-N 1 1 181.626 2.107 40 0 AEABMO C1CC(C[N@H+]2CC[C@@]3(CCCO3)C2)C1 96051031 166083312 /nfs/dbraw/zinc/08/33/12/166083312.db2.gz NWFIRKMADYBZJA-LBPRGKRZSA-N 1 1 195.306 2.041 40 0 AEABMO C1CCCC(NC2=[NH+]CCO2)CCC1 1627439 166088812 /nfs/dbraw/zinc/08/88/12/166088812.db2.gz IICONEMAVPCEOT-UHFFFAOYSA-N 1 1 196.294 2.075 40 0 AEABMO C1CC(C[N@H+]2CC[C@]3(CCCO3)C2)C1 96051030 166082577 /nfs/dbraw/zinc/08/25/77/166082577.db2.gz NWFIRKMADYBZJA-GFCCVEGCSA-N 1 1 195.306 2.041 40 0 AEABMO C=Cc1ccc(N(C)C)[nH+]c1C 72224158 166222646 /nfs/dbraw/zinc/22/26/46/166222646.db2.gz YLFNJIOBDDKDET-UHFFFAOYSA-N 1 1 162.236 2.099 40 0 AEABMO C=Cc1ccc(N(C)CC)[nH+]c1C 72224289 166222891 /nfs/dbraw/zinc/22/28/91/166222891.db2.gz JWEBGRQOVQAZQD-UHFFFAOYSA-N 1 1 176.263 2.489 40 0 AEABMO C=Cc1ccc(NC)[nH+]c1C 72224110 166222984 /nfs/dbraw/zinc/22/29/84/166222984.db2.gz PCGKSOROJVLTNC-UHFFFAOYSA-N 1 1 148.209 2.075 40 0 AEABMO C=Cc1c[nH+]c(N(C)CC)cc1C 72223246 166224501 /nfs/dbraw/zinc/22/45/01/166224501.db2.gz ZFHKMXRSOUFCRD-UHFFFAOYSA-N 1 1 176.263 2.489 40 0 AEABMO C=Cc1c[nH+]c(NC)c(C)c1 72222029 166224563 /nfs/dbraw/zinc/22/45/63/166224563.db2.gz CMMSSIDGYHGABX-UHFFFAOYSA-N 1 1 148.209 2.075 40 0 AEABMO C=Cc1c[nH+]c(N(C)C)cc1C 72223116 166224649 /nfs/dbraw/zinc/22/46/49/166224649.db2.gz FYZHMKCTXYEXCF-UHFFFAOYSA-N 1 1 162.236 2.099 40 0 AEABMO C=Cc1c[nH+]c(NC)cc1C 72223068 166224698 /nfs/dbraw/zinc/22/46/98/166224698.db2.gz DTMVGJCJSOBWGQ-UHFFFAOYSA-N 1 1 148.209 2.075 40 0 AEABMO CC(C)(C)[N@H+]1CO[C@H]2CCCC[C@@H]21 1588851 166359563 /nfs/dbraw/zinc/35/95/63/166359563.db2.gz PNWPPABOZYUERH-UWVGGRQHSA-N 1 1 183.295 2.386 40 0 AEABMO CC(C)(C)[N@H+]1CO[C@@H]2CCCC[C@@H]21 5567803 166360050 /nfs/dbraw/zinc/36/00/50/166360050.db2.gz PNWPPABOZYUERH-VHSXEESVSA-N 1 1 183.295 2.386 40 0 AEABMO CC(C)(C)NCC[NH2+]C1CCCCC1 39712276 166366756 /nfs/dbraw/zinc/36/67/56/166366756.db2.gz NZIWLQNXYWOGFF-UHFFFAOYSA-N 1 1 198.354 2.297 40 0 AEABMO CC(C)(C)[NH2+]CCNC1CCCCC1 39712276 166366759 /nfs/dbraw/zinc/36/67/59/166366759.db2.gz NZIWLQNXYWOGFF-UHFFFAOYSA-N 1 1 198.354 2.297 40 0 AEABMO CC(C)(C)[C@H]1CN[C@H](C(C)(C)C)C[NH2+]1 59287718 166381262 /nfs/dbraw/zinc/38/12/62/166381262.db2.gz PVIDRYFYIRNNBP-AOOOYVTPSA-N 1 1 198.354 2.009 40 0 AEABMO CCCC[NH2+]C1CCN(C(C)C)CC1 19906926 166898489 /nfs/dbraw/zinc/89/84/89/166898489.db2.gz CHYZJFRKBJQDON-UHFFFAOYSA-N 1 1 198.354 2.249 40 0 AEABMO CCCC[C@@H](CC)CN1CC[NH2+]CC1 43454330 166915640 /nfs/dbraw/zinc/91/56/40/166915640.db2.gz QGFMMXCEQYFBAC-GFCCVEGCSA-N 1 1 198.354 2.108 40 0 AEABMO CCCC[C@@H]1C[C@H](O)C[N@H+]1C(C)C 217880352 166918818 /nfs/dbraw/zinc/91/88/18/166918818.db2.gz SIZFEMMXJFRNBW-MNOVXSKESA-N 1 1 185.311 2.020 40 0 AEABMO CCCC[C@@H]1C[C@@H](O)C[N@H+]1CCC 217879438 166920409 /nfs/dbraw/zinc/92/04/09/166920409.db2.gz IMTTVGTVEJDJJQ-GHMZBOCLSA-N 1 1 185.311 2.022 40 0 AEABMO CCCN1CCC([NH2+][C@@H](C)CC)CC1 19881916 166963387 /nfs/dbraw/zinc/96/33/87/166963387.db2.gz VUTICEXSEDQLLD-NSHDSACASA-N 1 1 198.354 2.249 40 0 AEABMO CCCNc1cc(C)c([C@@H](C)O)c[nH+]1 72223207 167005270 /nfs/dbraw/zinc/00/52/70/167005270.db2.gz MNKBSZZNEACKBZ-SECBINFHSA-N 1 1 194.278 2.265 40 0 AEABMO CCC[NH2+]c1ccc(N)c(C)c1 35277599 167006223 /nfs/dbraw/zinc/00/62/23/167006223.db2.gz CJMCVBWOWZEJIB-UHFFFAOYSA-N 1 1 164.252 2.399 40 0 AEABMO CCCNc1ccc([C@H](C)O)c(C)[nH+]1 72224251 167007123 /nfs/dbraw/zinc/00/71/23/167007123.db2.gz KBRBGCKBYIDOER-VIFPVBQESA-N 1 1 194.278 2.265 40 0 AEABMO CCCNc1cc(C)c([C@H](C)O)c[nH+]1 72223208 167007310 /nfs/dbraw/zinc/00/73/10/167007310.db2.gz MNKBSZZNEACKBZ-VIFPVBQESA-N 1 1 194.278 2.265 40 0 AEABMO CCCNc1ccc([C@@H](C)O)c(C)[nH+]1 72224250 167007331 /nfs/dbraw/zinc/00/73/31/167007331.db2.gz KBRBGCKBYIDOER-SECBINFHSA-N 1 1 194.278 2.265 40 0 AEABMO CCC[C@@H](CC)[N@@H+](CCO)C(C)C 1690890 167037828 /nfs/dbraw/zinc/03/78/28/167037828.db2.gz QKPCXPUXUSQHBZ-LLVKDONJSA-N 1 1 187.327 2.268 40 0 AEABMO CCC[C@@H]([NH3+])CN1CCCCCCC1 36873605 167044798 /nfs/dbraw/zinc/04/47/98/167044798.db2.gz WTKPQDADVZMBLA-GFCCVEGCSA-N 1 1 198.354 2.380 40 0 AEABMO CCC[C@@H]([C@H]1CCCCC1=O)[NH+]1CC1 1674406 167049760 /nfs/dbraw/zinc/04/97/60/167049760.db2.gz QGUYMNQIYFSOGT-MNOVXSKESA-N 1 1 195.306 2.230 40 0 AEABMO CCC[C@@H]([C@@H]1CCCCC1=O)[NH+]1CC1 1674408 167051591 /nfs/dbraw/zinc/05/15/91/167051591.db2.gz QGUYMNQIYFSOGT-QWRGUYRKSA-N 1 1 195.306 2.230 40 0 AEABMO CCC[C@@H]1C[C@@H](O)C[N@H+]1CCC(C)C 217876906 167055640 /nfs/dbraw/zinc/05/56/40/167055640.db2.gz DUYKEAXWIXGAIN-VXGBXAGGSA-N 1 1 199.338 2.268 40 0 AEABMO CCC[C@@H]1c2cc[nH]c2CC[N@@H+]1C 223709574 167056888 /nfs/dbraw/zinc/05/68/88/167056888.db2.gz ZLTMWVLRFIXYPG-LLVKDONJSA-N 1 1 178.279 2.344 40 0 AEABMO CCC[C@@H]1C[C@H](O)C[N@H+]1CCC(C)C 217877089 167057062 /nfs/dbraw/zinc/05/70/62/167057062.db2.gz DUYKEAXWIXGAIN-NEPJUHHUSA-N 1 1 199.338 2.268 40 0 AEABMO CCC[C@H](CC)[N@@H+](CCO)C(C)C 2044019 167075433 /nfs/dbraw/zinc/07/54/33/167075433.db2.gz QKPCXPUXUSQHBZ-NSHDSACASA-N 1 1 187.327 2.268 40 0 AEABMO CCC[C@H]([NH3+])CN1CCCCCCC1 36873604 167083766 /nfs/dbraw/zinc/08/37/66/167083766.db2.gz WTKPQDADVZMBLA-LBPRGKRZSA-N 1 1 198.354 2.380 40 0 AEABMO CCC[C@H]([C@H]1CCCCC1=O)[NH+]1CC1 1674407 167087162 /nfs/dbraw/zinc/08/71/62/167087162.db2.gz QGUYMNQIYFSOGT-GHMZBOCLSA-N 1 1 195.306 2.230 40 0 AEABMO CCC[C@H]([C@@H]1CCCCC1=O)[NH+]1CC1 1674409 167089193 /nfs/dbraw/zinc/08/91/93/167089193.db2.gz QGUYMNQIYFSOGT-WDEREUQCSA-N 1 1 195.306 2.230 40 0 AEABMO CCC[C@H]1C[C@@H](O)C[N@H+]1CCC(C)C 217876996 167089694 /nfs/dbraw/zinc/08/96/94/167089694.db2.gz DUYKEAXWIXGAIN-NWDGAFQWSA-N 1 1 199.338 2.268 40 0 AEABMO CCC[C@H]1c2cc[nH]c2CC[N@@H+]1C 223709629 167090829 /nfs/dbraw/zinc/09/08/29/167090829.db2.gz ZLTMWVLRFIXYPG-NSHDSACASA-N 1 1 178.279 2.344 40 0 AEABMO CCC[C@H]1C[C@H](O)C[N@H+]1CCC(C)C 217877159 167091566 /nfs/dbraw/zinc/09/15/66/167091566.db2.gz DUYKEAXWIXGAIN-RYUDHWBXSA-N 1 1 199.338 2.268 40 0 AEABMO CCC[Si](C)(C)n1cc[nH+]c1 196437564 167096676 /nfs/dbraw/zinc/09/66/76/167096676.db2.gz 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