smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(O)c(CN(C)CC(N)=O)c1 ZINC000132596138 538016094 /nfs/dbraw/zinc/01/60/94/538016094.db2.gz XPFHERMVLUDAST-UHFFFAOYSA-N 0 1 208.261 0.618 20 10 BCCDMN NC(=O)[C@H]1CN(Cc2ccccc2O)CCO1 ZINC000179566474 181283224 /nfs/dbraw/zinc/28/32/24/181283224.db2.gz WWTRFKQTVIVXKR-LLVKDONJSA-N 0 1 236.271 0.078 20 10 BCCDMN [O-]c1c(F)cccc1C[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000274897537 183128943 /nfs/dbraw/zinc/12/89/43/183128943.db2.gz GEVAAXUOAVHBNQ-UWVGGRQHSA-N 0 1 241.262 0.459 20 10 BCCDMN CCN(CC(N)=O)Cc1cccc(OC)c1O ZINC000188466130 385055407 /nfs/dbraw/zinc/05/54/07/385055407.db2.gz NHCDCJHRRUVDSP-UHFFFAOYSA-N 0 1 238.287 0.708 20 10 BCCDMN C[N@@H+](Cc1cccc(F)c1[O-])[C@@H]1COC[C@H]1O ZINC000289562704 386328256 /nfs/dbraw/zinc/32/82/56/386328256.db2.gz JAPMLUXAGXVYMG-GHMZBOCLSA-N 0 1 241.262 0.723 20 10 BCCDMN CN(C)CC(=O)NCc1ccccc1O ZINC000169810727 410465236 /nfs/dbraw/zinc/46/52/36/410465236.db2.gz ULYJKHIYURFFLW-UHFFFAOYSA-N 0 1 208.261 0.570 20 10 BCCDMN CNC(=O)C[NH2+]Cc1c([O-])cccc1Cl ZINC000083551444 173277130 /nfs/dbraw/zinc/27/71/30/173277130.db2.gz IPMAXANPMCXKQQ-UHFFFAOYSA-N 0 1 228.679 0.881 20 10 BCCDMN Nc1ccc(NC(=O)[C@@H]2CNCCO2)cc1 ZINC000832244368 587652076 /nfs/dbraw/zinc/65/20/76/587652076.db2.gz NUAMEECNCPVXFR-JTQLQIEISA-N 0 1 221.260 0.196 20 10 BCCDMN O=C([O-])NCC[NH2+]Cc1cccc(F)c1O ZINC000834244162 587750222 /nfs/dbraw/zinc/75/02/22/587750222.db2.gz VAYSTBMGZPLNMZ-UHFFFAOYSA-N 0 1 228.223 0.889 20 10 BCCDMN [O-]c1c(F)cccc1CN[C@H]1CC[NH2+]C1 ZINC000841044395 587939294 /nfs/dbraw/zinc/93/92/94/587939294.db2.gz DWESFNBNFSDAMP-VIFPVBQESA-N 0 1 210.252 0.983 20 10 BCCDMN CN1CCN(c2ccc(CNC(N)=O)cc2)CC1 ZINC000887337129 592482368 /nfs/dbraw/zinc/48/23/68/592482368.db2.gz UAYPMPNYNHSYCC-UHFFFAOYSA-N 0 1 248.330 0.607 20 10 BCCDMN CO[N-]C(=O)C[NH2+]Cc1cc(F)cc(F)c1O ZINC000922828746 644104603 /nfs/dbraw/zinc/10/46/03/644104603.db2.gz XZFLBADVXSQARA-UHFFFAOYSA-N 0 1 246.213 0.438 20 10 BCCDMN COc1cccc(CNCc2cn[nH]n2)c1O ZINC000398291533 711407170 /nfs/dbraw/zinc/40/71/70/711407170.db2.gz LPQNIUBGMPXTNJ-UHFFFAOYSA-N 0 1 234.259 0.809 20 10 BCCDMN Cc1cc(O)c(C[N@@H+](C)CC(N)=O)cc1C ZINC000271045015 178195217 /nfs/dbraw/zinc/19/52/17/178195217.db2.gz KWPCFBOGBQWKBS-UHFFFAOYSA-N 0 1 222.288 0.926 20 10 BCCDMN Cc1cc(O)c(CN(C)CC(N)=O)cc1C ZINC000271045015 178195222 /nfs/dbraw/zinc/19/52/22/178195222.db2.gz KWPCFBOGBQWKBS-UHFFFAOYSA-N 0 1 222.288 0.926 20 10 BCCDMN C[C@H]1CNCCN1C(=O)Cc1ccc(N)cc1 ZINC000126372933 177282664 /nfs/dbraw/zinc/28/26/64/177282664.db2.gz VBCQZOSAHSICAK-JTQLQIEISA-N 0 1 233.315 0.632 20 10 BCCDMN c1cc(CN[C@H]2CNOC2)cc2c1OCC2 ZINC000904427217 584881322 /nfs/dbraw/zinc/88/13/22/584881322.db2.gz RVZGBYNYNUIKEY-NSHDSACASA-N 0 1 220.272 0.615 20 10 BCCDMN C[C@@H](C(=O)NCc1ccc(O)c(O)c1)N(C)C ZINC000778917993 585742328 /nfs/dbraw/zinc/74/23/28/585742328.db2.gz BUCBOYIKQAIJGU-QMMMGPOBSA-N 0 1 238.287 0.664 20 10 BCCDMN Cc1cc(CN(C)CC(N)=O)ccc1N(C)C ZINC000815017616 586664290 /nfs/dbraw/zinc/66/42/90/586664290.db2.gz QNGFDHWANGOEJQ-UHFFFAOYSA-N 0 1 235.331 0.978 20 10 BCCDMN CC(C)OC[C@H](N)C(=O)Nc1ccc(N)cc1 ZINC000851633502 588612310 /nfs/dbraw/zinc/61/23/10/588612310.db2.gz LSIIKJXUFDQLMM-NSHDSACASA-N 0 1 237.303 0.960 20 10 BCCDMN COC[C@H](N)C(=O)N[C@H](C)c1ccccc1O ZINC000870988365 589706993 /nfs/dbraw/zinc/70/69/93/589706993.db2.gz NTBFLNSMAUCGSL-SCZZXKLOSA-N 0 1 238.287 0.543 20 10 BCCDMN CNC(=O)CN(C)Cc1ccc(C)cc1O ZINC000877642974 590382322 /nfs/dbraw/zinc/38/23/22/590382322.db2.gz YUDUZLZUVHMFAK-UHFFFAOYSA-N 0 1 222.288 0.878 20 10 BCCDMN COc1cccc(C[N@@H+](C)CC(=O)[O-])c1O ZINC000083403549 604538877 /nfs/dbraw/zinc/53/88/77/604538877.db2.gz BVGJXFPEKAOQFT-UHFFFAOYSA-N 0 1 225.244 0.917 20 10 BCCDMN CN(C)c1ccc(CNC(=O)c2cnn[nH]2)cc1 ZINC000108286270 635769191 /nfs/dbraw/zinc/76/91/91/635769191.db2.gz OFRNXVKEATYTDR-UHFFFAOYSA-N 0 1 245.286 0.801 20 10 BCCDMN C[C@@H]1CO[C@@H](CO)CN1Cc1ccccc1O ZINC000305749079 636329434 /nfs/dbraw/zinc/32/94/34/636329434.db2.gz WPQCKKGAVYVDIU-ZYHUDNBSSA-N 0 1 237.299 0.974 20 10 BCCDMN CN1CC[C@H]1CNC(=O)NCc1ccccc1O ZINC000915517055 641836004 /nfs/dbraw/zinc/83/60/04/641836004.db2.gz FOUPHWSYEMJNER-NSHDSACASA-N 0 1 249.314 0.896 20 10 BCCDMN C[C@@H]1CO[C@H](CO)CN1Cc1ccccc1O ZINC000305749077 642687285 /nfs/dbraw/zinc/68/72/85/642687285.db2.gz WPQCKKGAVYVDIU-PWSUYJOCSA-N 0 1 237.299 0.974 20 10 BCCDMN O=C(NCCc1ccc(O)c(O)c1)c1ncn[nH]1 ZINC000767776944 643328637 /nfs/dbraw/zinc/32/86/37/643328637.db2.gz ZIOKFTXSTSNMSX-UHFFFAOYSA-N 0 1 248.242 0.188 20 10 BCCDMN O=C(NCCc1ccc(O)c(O)c1)c1nc[nH]n1 ZINC000767776944 643328641 /nfs/dbraw/zinc/32/86/41/643328641.db2.gz ZIOKFTXSTSNMSX-UHFFFAOYSA-N 0 1 248.242 0.188 20 10 BCCDMN O=C1NCC[C@@H]1NCc1ccc2c(c1)CCCO2 ZINC000922237078 643914318 /nfs/dbraw/zinc/91/43/18/643914318.db2.gz NXNGNRBGWWLUKV-LBPRGKRZSA-N 0 1 246.310 0.990 20 10 BCCDMN O=C(NC12CCN(CC1)C2)c1cccc(O)c1O ZINC000715555481 712528109 /nfs/dbraw/zinc/52/81/09/712528109.db2.gz JEISLJLTYKMLOB-UHFFFAOYSA-N 0 1 248.282 0.676 20 10 BCCDMN Oc1ccc(F)cc1CN1CCOC[C@H](O)C1 ZINC000294662499 183275581 /nfs/dbraw/zinc/27/55/81/183275581.db2.gz AGWZXYIKUYKKOV-LLVKDONJSA-N 0 1 241.262 0.724 20 10 BCCDMN O=C1CN(Cc2cc(F)cc(F)c2O)CCN1 ZINC000893887249 583241523 /nfs/dbraw/zinc/24/15/23/583241523.db2.gz QUZUCNLOUBGKBL-UHFFFAOYSA-N 0 1 242.225 0.602 20 10 BCCDMN C[C@@H](O)[C@@H]1CN(Cc2ccccc2O)CCO1 ZINC000840979919 587933383 /nfs/dbraw/zinc/93/33/83/587933383.db2.gz VOWLEZLGAKJMLP-MFKMUULPSA-N 0 1 237.299 0.974 20 10 BCCDMN [O-]c1ccc(Cl)cc1C[NH+](CCO)CCO ZINC000862429442 589212311 /nfs/dbraw/zinc/21/23/11/589212311.db2.gz HYBQTIDMHFVEGV-UHFFFAOYSA-N 0 1 245.706 0.832 20 10 BCCDMN CN(C(=O)[C@H]1CNCCO1)c1ccc(N)cc1 ZINC000877077645 590279229 /nfs/dbraw/zinc/27/92/29/590279229.db2.gz PYFRNNUFUBHXES-LLVKDONJSA-N 0 1 235.287 0.220 20 10 BCCDMN CN(Cc1nnc[nH]1)C(=O)c1cccc(O)c1O ZINC000126442430 590308004 /nfs/dbraw/zinc/30/80/04/590308004.db2.gz SGXJEOMVFXWXHI-UHFFFAOYSA-N 0 1 248.242 0.488 20 10 BCCDMN CN1CC(=O)N[C@@H]1c1cc(F)cc(F)c1O ZINC000887325376 592481895 /nfs/dbraw/zinc/48/18/95/592481895.db2.gz NNZIHDWUKUXWLI-JTQLQIEISA-N 0 1 228.198 0.731 20 10 BCCDMN [O-]c1c(F)cccc1CN1CC[NH2+]CC1 ZINC000082641330 636277710 /nfs/dbraw/zinc/27/77/10/636277710.db2.gz BSGYRBSCAYFRDN-UHFFFAOYSA-N 0 1 210.252 0.937 20 10 BCCDMN O=C(CNCc1ccc2c(c1)CCO2)NC1CC1 ZINC000037363090 343343741 /nfs/dbraw/zinc/34/37/41/343343741.db2.gz MBBJBMSOLWXODF-UHFFFAOYSA-N 0 1 246.310 0.990 20 10 BCCDMN NC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2O)C1 ZINC000271259936 181260362 /nfs/dbraw/zinc/26/03/62/181260362.db2.gz IDWWYHQLIPHPGZ-SNVBAGLBSA-N 0 1 235.287 0.635 20 10 BCCDMN Oc1ccc(F)cc1CN1C[C@@H](O)[C@H](O)C1 ZINC000278329635 183274934 /nfs/dbraw/zinc/27/49/34/183274934.db2.gz HAXZYUNRSVUSTN-GHMZBOCLSA-N 0 1 227.235 0.069 20 10 BCCDMN [O-]c1cccc(Cl)c1C[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000278114227 183292515 /nfs/dbraw/zinc/29/25/15/183292515.db2.gz AFQHGFFJQNNYSJ-QWRGUYRKSA-N 0 1 243.690 0.583 20 10 BCCDMN Oc1cccc(Cl)c1CN1C[C@H](O)[C@@H](O)C1 ZINC000278114227 183292517 /nfs/dbraw/zinc/29/25/17/183292517.db2.gz AFQHGFFJQNNYSJ-QWRGUYRKSA-N 0 1 243.690 0.583 20 10 BCCDMN CCN(CC(N)=O)Cc1cc(OC)ccc1O ZINC000188466061 385056244 /nfs/dbraw/zinc/05/62/44/385056244.db2.gz LNDDDEOUFYZRON-UHFFFAOYSA-N 0 1 238.287 0.708 20 10 BCCDMN C[N@@H+](CCC(N)=O)Cc1cc(F)ccc1O ZINC000289963140 385796773 /nfs/dbraw/zinc/79/67/73/385796773.db2.gz ZCZOLPSIYXHJHW-UHFFFAOYSA-N 0 1 226.251 0.839 20 10 BCCDMN Cn1nncc1CNCc1cc(F)ccc1O ZINC000290000745 386358336 /nfs/dbraw/zinc/35/83/36/386358336.db2.gz CYCCPLZCOKCVAS-UHFFFAOYSA-N 0 1 236.250 0.950 20 10 BCCDMN Nc1ccc(NC(=O)C[C@@H]2COCCN2)cc1 ZINC000368596480 386992069 /nfs/dbraw/zinc/99/20/69/386992069.db2.gz DBYJLCLEFCQOKP-LLVKDONJSA-N 0 1 235.287 0.586 20 10 BCCDMN COc1ccc(O)c(CNC(=O)c2cnn[nH]2)c1 ZINC000114541504 588874800 /nfs/dbraw/zinc/87/48/00/588874800.db2.gz LYQQNCQMRQGSQI-UHFFFAOYSA-N 0 1 248.242 0.449 20 10 BCCDMN OC[C@@H]1CCN1Cc1cc2c(cc1O)OCO2 ZINC000902629593 584646158 /nfs/dbraw/zinc/64/61/58/584646158.db2.gz VVWQMBSMEVJVOM-VIFPVBQESA-N 0 1 237.255 0.688 20 10 BCCDMN COc1cccc(O)c1CNCc1cnnn1C ZINC000808436652 586472505 /nfs/dbraw/zinc/47/25/05/586472505.db2.gz NWENHYHKODOYKX-UHFFFAOYSA-N 0 1 248.286 0.819 20 10 BCCDMN CN1CN(Cc2ccc(F)c(F)c2O)CC1=O ZINC000877188302 590299134 /nfs/dbraw/zinc/29/91/34/590299134.db2.gz YOFKMNKEIPIBEO-UHFFFAOYSA-N 0 1 242.225 0.902 20 10 BCCDMN Oc1ccc(F)cc1CN1CC[C@@H](O)[C@@H](O)C1 ZINC000877749785 590414971 /nfs/dbraw/zinc/41/49/71/590414971.db2.gz VPSNMNIMPCRGEX-NEPJUHHUSA-N 0 1 241.262 0.459 20 10 BCCDMN Cn1cc(CNCc2ccccc2O)nn1 ZINC000126744667 590431525 /nfs/dbraw/zinc/43/15/25/590431525.db2.gz KWHKTVDWZLRQSN-UHFFFAOYSA-N 0 1 218.260 0.811 20 10 BCCDMN O=C([O-])[C@@H]1C[N@@H+](Cc2ccccc2O)CCO1 ZINC000086805469 598211284 /nfs/dbraw/zinc/21/12/84/598211284.db2.gz 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