smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(N)c1nc(-c2ccccc2)n2ccccc12 ZINC000214164017 343763685 /nfs/dbraw/zinc/76/36/85/343763685.db2.gz XPUWOGKWBDSVOY-UHFFFAOYSA-N 0 3 236.278 2.285 2 0 BEAFHN Cc1nnc(C)n1NC(=N)c1ccc(Cl)cc1 ZINC000026989910 180399585 /nfs/dbraw/zinc/39/95/85/180399585.db2.gz QMVVKYOQQXOYBP-UHFFFAOYSA-N 0 3 249.705 2.117 1 0 BEAFHN C[C@H](O)N1CCC(Cc2ccccc2)CC1 ZINC000103282192 177002944 /nfs/dbraw/zinc/00/29/44/177002944.db2.gz PGTQEBASZUIFFM-LBPRGKRZSA-N 0 3 219.328 2.279 1 0 BEAFHN O=C1CCCC2=C3CCCN4CCC[C@H](CN12)[C@H]34 ZINC000033830579 560088743 /nfs/dbraw/zinc/08/87/43/560088743.db2.gz CDDHEMJXKBELBO-IAQYHMDHSA-N 0 3 246.354 2.141 1 0 biogenic,in-vitro BEAFHN N=C(NCCc1cccnc1)c1cccs1 ZINC000013648215 181198939 /nfs/dbraw/zinc/19/89/39/181198939.db2.gz NMDZNHNKJDOOHI-UHFFFAOYSA-N 0 3 231.324 2.301 1 0 BEAFHN CCCN(C)C(=O)Oc1cccc2c1[C@H](N)CC2 ZINC000013492224 169056727 /nfs/dbraw/zinc/05/67/27/169056727.db2.gz FOCOMSHDIFMBFE-LLVKDONJSA-N 0 3 248.326 2.473 1 0 BEAFHN [O-]c1c(-c2cccnc2)sc2cccc[n+]21 ZINC000029407543 183253341 /nfs/dbraw/zinc/25/33/41/183253341.db2.gz DZONJBWGKXDAJS-UHFFFAOYSA-O 0 3 229.284 2.254 1 0 BEAFHN CN(C)C(=O)Oc1ccc2c(c1)[C@@H](N(C)C)CC2 ZINC000013492309 172382282 /nfs/dbraw/zinc/38/22/82/172382282.db2.gz ZMBDILYCKABPBU-ZDUSSCGKSA-N 0 3 248.326 2.296 1 0 BEAFHN CN1CCC[C@H]1COc1cc(F)cc(F)c1 ZINC000026389698 173055260 /nfs/dbraw/zinc/05/52/60/173055260.db2.gz RWDRKNXFPKPXKG-NSHDSACASA-N 0 3 227.254 2.438 1 0 BEAFHN CN1CC[C@]2(C1)CCCc1ccc(O)cc12 ZINC000027721883 173137333 /nfs/dbraw/zinc/13/73/33/173137333.db2.gz NXZRKBPMTSESCR-AWEZNQCLSA-N 0 3 217.312 2.302 1 0 BEAFHN CN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3 ZINC000040379774 173189712 /nfs/dbraw/zinc/18/97/12/173189712.db2.gz XFZCVBMZVIYKCQ-ONERCXAPSA-N 0 3 245.322 2.279 1 0 BEAFHN CN1C[C@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3 ZINC000072107802 173200580 /nfs/dbraw/zinc/20/05/80/173200580.db2.gz XFZCVBMZVIYKCQ-KMUNFCNLSA-N 0 3 245.322 2.279 1 0 BEAFHN CN1[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@@H]1CCC2 ZINC000169330205 173204671 /nfs/dbraw/zinc/20/46/71/173204671.db2.gz ARWACDLWRNGONO-HZSPNIEDSA-N 0 3 245.322 2.469 1 0 BEAFHN COc1cc2c(cc1O)[C@H]1CCCN1CC2 ZINC000169309105 175023402 /nfs/dbraw/zinc/02/34/02/175023402.db2.gz DWRNFZKLXGRMQH-LLVKDONJSA-N 0 3 219.284 2.094 1 0 BEAFHN COc1ccc2[nH]c3c(c2c1)CCN(C)CC3 ZINC000001628885 175201977 /nfs/dbraw/zinc/20/19/77/175201977.db2.gz RVVJOBLZASPMDJ-UHFFFAOYSA-N 0 3 230.311 2.207 1 0 BEAFHN Cc1cc(Cl)cc(C)c1NC(=O)[C@@H](C)N ZINC000028636079 178063032 /nfs/dbraw/zinc/06/30/32/178063032.db2.gz HCWYOGLYLXIJOJ-MRVPVSSYSA-N 0 3 226.707 2.243 1 0 BEAFHN Cc1ccc(-c2nnc3sc(CN)cn32)cc1 ZINC000103268055 178341968 /nfs/dbraw/zinc/34/19/68/178341968.db2.gz CRBCSUPNOFHLAT-UHFFFAOYSA-N 0 3 244.323 2.225 1 0 BEAFHN C[C@@H]1OC(=O)C[C@H]1C/C=C/[C@H]1CCCCN1C ZINC000028250400 187255935 /nfs/dbraw/zinc/25/59/35/187255935.db2.gz GWRXGSVCPYKRNL-CAJTZJJPSA-N 0 3 237.343 2.369 1 0 BEAFHN N=C(N)Oc1ccc(Oc2ccc(O)cc2)cc1 ZINC000040836113 181190700 /nfs/dbraw/zinc/19/07/00/181190700.db2.gz VSBIFAPBKFYOBQ-UHFFFAOYSA-N 0 3 244.250 2.457 1 0 BEAFHN CCCN(C)C(=O)Oc1cccc2c1[C@@H](N)CC2 ZINC000013492225 169056988 /nfs/dbraw/zinc/05/69/88/169056988.db2.gz FOCOMSHDIFMBFE-NSHDSACASA-N 0 3 248.326 2.473 1 0 BEAFHN CCc1sc2ncccc2c1C1=NCCN1 ZINC000028871829 172129539 /nfs/dbraw/zinc/12/95/39/172129539.db2.gz FBWIGTNWGBXHEA-UHFFFAOYSA-N 0 3 231.324 2.209 1 0 BEAFHN CN1CCC[C@H]1COc1cncc(Cl)c1 ZINC000003805144 173057615 /nfs/dbraw/zinc/05/76/15/173057615.db2.gz OHBKJELOLUDRFU-JTQLQIEISA-N 0 3 226.707 2.208 1 0 BEAFHN CN1C[C@H]2Oc3c(cccc3O)[C@@]23CCC[C@@H]1C3 ZINC000031415405 173199685 /nfs/dbraw/zinc/19/96/85/173199685.db2.gz GGOHBAJDRFZJLG-YVLXSGLVSA-N 0 3 245.322 2.279 1 0 BEAFHN N=C1N[C@H](CC2=Cc3ccccc3CC2)CO1 ZINC000013862075 181339528 /nfs/dbraw/zinc/33/95/28/181339528.db2.gz BNCBCRBRCBDEDS-CYBMUJFWSA-N 0 3 228.295 2.120 1 0 BEAFHN CCCCn1c(O)c2ncnc-2c2cccnc21 ZINC000101342268 169034801 /nfs/dbraw/zinc/03/48/01/169034801.db2.gz WGARNSAENPVUFG-UHFFFAOYSA-N 0 3 242.282 2.437 1 0 BEAFHN Oc1cccc2ccc(CNC3CC3)nc12 ZINC000015729200 183298952 /nfs/dbraw/zinc/29/89/52/183298952.db2.gz CVSDDNAMSPFLTA-UHFFFAOYSA-N 0 3 214.268 2.192 1 0 BEAFHN CCN(C)C(=O)Oc1cccc2c1[C@@H](N)CC2 ZINC000013492223 169686540 /nfs/dbraw/zinc/68/65/40/169686540.db2.gz BJBNWGJTSVNTFT-JTQLQIEISA-N 0 3 234.299 2.083 1 0 BEAFHN CC(C)NCC(=O)Nc1nsc2ccccc21 ZINC000040405780 167097332 /nfs/dbraw/zinc/09/73/32/167097332.db2.gz KBRZIZJPHSLRKY-UHFFFAOYSA-N 0 3 249.339 2.233 1 0 BEAFHN CCNCc1nc2c(cnc3ccccc23)n1C ZINC000072175799 170131657 /nfs/dbraw/zinc/13/16/57/170131657.db2.gz JMXXSPJBJISKFX-UHFFFAOYSA-N 0 3 240.310 2.231 1 0 BEAFHN CN1CCC(c2nc(N)nc3ccccc32)CC1 ZINC000028759904 173001551 /nfs/dbraw/zinc/00/15/51/173001551.db2.gz ONXVYKATRKRLIJ-UHFFFAOYSA-N 0 3 242.326 2.021 1 0 BEAFHN CN1CCC[C@@H]1c1ccc2c(c1)OCO2 ZINC000028106935 173036417 /nfs/dbraw/zinc/03/64/17/173036417.db2.gz YIDSRQHYMDXMGU-SNVBAGLBSA-N 0 3 205.257 2.182 1 0 BEAFHN CNC1=NN(c2cccc(C(F)(F)F)c2)CC1 ZINC000005996285 173321753 /nfs/dbraw/zinc/32/17/53/173321753.db2.gz MWRJSSGQTGTSKH-UHFFFAOYSA-N 0 3 243.232 2.448 1 0 BEAFHN Cc1cc2c(c(N(C)C)c1)N[C@H]1CCN(C)C[C@@H]21 ZINC000053160110 178283932 /nfs/dbraw/zinc/28/39/32/178283932.db2.gz MRLBAQIXWSNUKC-STQMWFEESA-N 0 3 245.370 2.274 1 0 BEAFHN CC(=O)O[C@@H]1C[C@H]2C[C@@H]1N(Cc1ccccc1)C2 ZINC000026284561 188283310 /nfs/dbraw/zinc/28/33/10/188283310.db2.gz XFDLNDUXOKYOCU-QLFBSQMISA-N 0 3 245.322 2.213 1 0 BEAFHN CC[C@H](C)[C@H](N)C(=O)N1Cc2cccc(C)c2C1 ZINC000040892260 171394310 /nfs/dbraw/zinc/39/43/10/171394310.db2.gz KMJHOPHIQOKJAB-HZMBPMFUSA-N 0 3 246.354 2.211 1 0 BEAFHN CN1[C@H]2C=C(c3cccnc3)C[C@@H]1CC2 ZINC000000007501 173206861 /nfs/dbraw/zinc/20/68/61/173206861.db2.gz OZAJXVSFXYHSBL-OLZOCXBDSA-N 0 3 200.285 2.332 1 0 BEAFHN COc1ccc(Nc2ncc[nH]2)c(C)c1OC ZINC000013760748 175156465 /nfs/dbraw/zinc/15/64/65/175156465.db2.gz AMBHHYSUKMHFDB-UHFFFAOYSA-N 0 3 233.271 2.479 1 0 BEAFHN COc1ccc(OC2=CCN(C)CC2)cc1 ZINC000013603027 175171337 /nfs/dbraw/zinc/17/13/37/175171337.db2.gz XDEZOSPTTCSOQY-UHFFFAOYSA-N 0 3 219.284 2.293 1 0 BEAFHN O=C1CCCC2=C3CCCN4CCC[C@@H](CN12)[C@@H]34 ZINC000033830582 560088769 /nfs/dbraw/zinc/08/87/69/560088769.db2.gz CDDHEMJXKBELBO-NHYWBVRUSA-N 0 3 246.354 2.141 1 0 biogenic,in-vitro BEAFHN NCC(F)(CN)Cc1ccc2ccccc2c1 ZINC000585142211 344174711 /nfs/dbraw/zinc/17/47/11/344174711.db2.gz KXEOSNYFCHSFJW-UHFFFAOYSA-N 0 3 232.302 2.008 2 0 BEAFHN Cc1cccc(C)c1N(C)C(=O)[C@@H](N)C(C)C ZINC000040585305 179038717 /nfs/dbraw/zinc/03/87/17/179038717.db2.gz FACQQPXDJMLGBA-LBPRGKRZSA-N 0 3 234.343 2.250 1 0 BEAFHN O[C@@H](c1ccccc1)[C@@H]1CC2CCN1CC2 ZINC000029546330 183185689 /nfs/dbraw/zinc/18/56/89/183185689.db2.gz PWPTXBISWPQFLV-KBPBESRZSA-N 0 3 217.312 2.204 1 0 BEAFHN CCCNCC(=O)Nc1nsc2ccccc21 ZINC000040916735 169255449 /nfs/dbraw/zinc/25/54/49/169255449.db2.gz JXJQVWSYZNMGNW-UHFFFAOYSA-N 0 3 249.339 2.234 1 0 BEAFHN c1ccc(C2=NO[C@@]3(C2)CN2CCC3CC2)cc1 ZINC000073167906 183388773 /nfs/dbraw/zinc/38/87/73/183388773.db2.gz OMWHTBCRWFRNTK-HNNXBMFYSA-N 0 3 242.322 2.275 1 0 BEAFHN CN1C[C@H]2Oc3cc(O)ccc3[C@@]23CCC[C@@H]1C3 ZINC000027862859 173199563 /nfs/dbraw/zinc/19/95/63/173199563.db2.gz QDIFHGMUGAIVEJ-KMUNFCNLSA-N 0 3 245.322 2.279 1 0 BEAFHN COc1ccc([C@@H]2CCCN2C)cc1OC ZINC000028021599 175182686 /nfs/dbraw/zinc/18/26/86/175182686.db2.gz LDILHEINTZRACH-NSHDSACASA-N 0 3 221.300 2.471 1 0 BEAFHN CCCCc1noc(C2=C[C@H](C)CNC2)n1 ZINC000013820189 187251208 /nfs/dbraw/zinc/25/12/08/187251208.db2.gz WCENAKFFYLPIPK-VIFPVBQESA-N 0 3 221.304 2.035 1 0 BEAFHN CCCN1Cc2cccc3c2N(C[C@@H]1C)C(=O)C3 ZINC000006380260 169211726 /nfs/dbraw/zinc/21/17/26/169211726.db2.gz SOZQLUSKSKNOHD-NSHDSACASA-N 0 3 244.338 2.190 1 0 BEAFHN CCC[C@H]1CNCCN1c1ccc2n[nH]cc2c1 ZINC000053276423 132362987 /nfs/dbraw/zinc/36/29/87/132362987.db2.gz SKRQWFVNZMYZQL-ZDUSSCGKSA-N 0 3 244.342 2.141 1 0 BEAFHN CN1CCCC[C@H]1CC(=O)c1ccccn1 ZINC000013554215 173008429 /nfs/dbraw/zinc/00/84/29/173008429.db2.gz LXGBAZQTFHNCQH-NSHDSACASA-N 0 3 218.300 2.139 1 0 BEAFHN CN1CCC[C@H]1COc1ccc(F)c(F)c1 ZINC000026381051 173056958 /nfs/dbraw/zinc/05/69/58/173056958.db2.gz DMZIGVZLMDFYKV-VIFPVBQESA-N 0 3 227.254 2.438 1 0 BEAFHN COc1cc([C@@H]2CCCN2C)ccc1O ZINC000028108456 175015285 /nfs/dbraw/zinc/01/52/85/175015285.db2.gz MKNJAVPDWZKCHO-JTQLQIEISA-N 0 3 207.273 2.168 1 0 BEAFHN COc1cc2c(cc1O)[C@@H]1CCCN1CC2 ZINC000169309104 175023881 /nfs/dbraw/zinc/02/38/81/175023881.db2.gz DWRNFZKLXGRMQH-NSHDSACASA-N 0 3 219.284 2.094 1 0 BEAFHN Cc1cc(OC[C@@H](C)N(C)C)cnc1Cl ZINC000013819637 178210967 /nfs/dbraw/zinc/21/09/67/178210967.db2.gz OANRRFPCPUJRJC-SECBINFHSA-N 0 3 228.723 2.372 1 0 BEAFHN C(\c1cccnc1)=C1\CN2CCC1CC2 ZINC000000006870 187244479 /nfs/dbraw/zinc/24/44/79/187244479.db2.gz WQVOCWHVRYZKFN-MDWZMJQESA-N 0 3 200.285 2.191 1 0 BEAFHN COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C ZINC000028226613 187255801 /nfs/dbraw/zinc/25/58/01/187255801.db2.gz ZMWIDYCUFHNGLQ-ZIAGYGMSSA-N 0 3 247.338 2.428 1 0 BEAFHN N=C(N)Oc1ccc(Cc2ccc(O)cc2)cc1 ZINC000040379292 181191076 /nfs/dbraw/zinc/19/10/76/181191076.db2.gz NLBCVCFTVIXDBE-UHFFFAOYSA-N 0 3 242.278 2.255 1 0 BEAFHN Oc1ccc2c(c1)[C@H]1CCN(CC3CC3)C[C@@H]1O2 ZINC000045337355 183283209 /nfs/dbraw/zinc/28/32/09/183283209.db2.gz YFMAKEYSGUDBMC-DOMZBBRYSA-N 0 3 245.322 2.353 1 0 BEAFHN CCCNc1cncc(N(C)CCC)c1CN ZINC000028116838 169295554 /nfs/dbraw/zinc/29/55/54/169295554.db2.gz DDCUEBYJBWDGDD-UHFFFAOYSA-N 0 3 236.363 2.208 1 0 BEAFHN CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12 ZINC000026376088 171218088 /nfs/dbraw/zinc/21/80/88/171218088.db2.gz WYHZNSRQYYJYTK-KBPBESRZSA-N 0 3 233.311 2.137 1 0 BEAFHN CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000028108468 173037032 /nfs/dbraw/zinc/03/70/32/173037032.db2.gz ARMZCQHPPXIFAD-LLVKDONJSA-N 0 3 219.284 2.225 1 0 BEAFHN CN1CCC[C@H]1COc1cccc(F)c1F ZINC000026381342 173055873 /nfs/dbraw/zinc/05/58/73/173055873.db2.gz TVSRYBBMEZFPRX-VIFPVBQESA-N 0 3 227.254 2.438 1 0 BEAFHN CN1CCC[C@H]1c1ccc2c(c1)OCO2 ZINC000028106941 173060445 /nfs/dbraw/zinc/06/04/45/173060445.db2.gz YIDSRQHYMDXMGU-JTQLQIEISA-N 0 3 205.257 2.182 1 0 BEAFHN CN1CC[C@]23CCC[C@H]1[C@H]2Oc1c3cccc1O ZINC000027765393 173166762 /nfs/dbraw/zinc/16/67/62/173166762.db2.gz NEEUHMCLVMVASY-GLQYFDAESA-N 0 3 245.322 2.279 1 0 BEAFHN CN=C1NCc2c3ccccc3[nH]c2S1 ZINC000096938441 173322324 /nfs/dbraw/zinc/32/23/24/173322324.db2.gz PFLGAZXHUFODFM-UHFFFAOYSA-N 0 3 217.297 2.349 1 0 BEAFHN COc1cc([C@H]2CCCN2C)ccc1O ZINC000028108462 175016668 /nfs/dbraw/zinc/01/66/68/175016668.db2.gz MKNJAVPDWZKCHO-SNVBAGLBSA-N 0 3 207.273 2.168 1 0 BEAFHN COc1cccc(OC[C@@H]2CCCN2C)c1 ZINC000026383296 175284133 /nfs/dbraw/zinc/28/41/33/175284133.db2.gz UXWRSTLOGBZMGL-NSHDSACASA-N 0 3 221.300 2.168 1 0 BEAFHN C[C@H]1C[C@]23CCN(C)[C@H](Cc4ccccc42)[C@H]3O1 ZINC000169316851 177388420 /nfs/dbraw/zinc/38/84/20/177388420.db2.gz MIJBTVFOPKXEOY-AEAUEXCSSA-N 0 3 243.350 2.362 1 0 BEAFHN Fc1ccccc1Nc1ncc2c(n1)CCNC2 ZINC000021368522 181014598 /nfs/dbraw/zinc/01/45/98/181014598.db2.gz UIDPVEDCXQYFDS-UHFFFAOYSA-N 0 3 244.273 2.005 1 0 BEAFHN Oc1cccc(C2=CN3CCC2CC3)c1 ZINC000029250555 183288407 /nfs/dbraw/zinc/28/84/07/183288407.db2.gz DTBOXUILMGGSEB-UHFFFAOYSA-N 0 3 201.269 2.459 1 0 BEAFHN COc1ccc(C)c2c1CC[C@H](CN(C)C)C2=O ZINC000169319311 175070413 /nfs/dbraw/zinc/07/04/13/175070413.db2.gz AVSMSSVODLZOQW-LLVKDONJSA-N 0 3 247.338 2.310 1 0 BEAFHN N=C(N)c1nc(C2CCCC2)n2ccccc12 ZINC000213759300 343792683 /nfs/dbraw/zinc/79/26/83/343792683.db2.gz STKSCAUHFLMWMT-UHFFFAOYSA-N 0 3 228.299 2.276 2 0 BEAFHN CC(=O)O[C@H]1C[C@@H]2C[C@H]1N(Cc1ccccc1)C2 ZINC000013456306 188106159 /nfs/dbraw/zinc/10/61/59/188106159.db2.gz XFDLNDUXOKYOCU-ZNMIVQPWSA-N 0 3 245.322 2.213 1 0 BEAFHN CC[C@H](C)[C@H](N)C(=O)N1Cc2ccc(C)cc2C1 ZINC000040892239 171394502 /nfs/dbraw/zinc/39/45/02/171394502.db2.gz RMXOOIQDPYAURR-FZMZJTMJSA-N 0 3 246.354 2.211 1 0 BEAFHN CN(C)C(=O)Oc1cccc2c1CC[C@@H]2N(C)C ZINC000013492311 172382245 /nfs/dbraw/zinc/38/22/45/172382245.db2.gz SPYQRYLMKRNKFD-LBPRGKRZSA-N 0 3 248.326 2.296 1 0 BEAFHN CN(C)C(=O)Oc1ccc2c(c1)[C@H](N(C)C)CC2 ZINC000013492308 172382689 /nfs/dbraw/zinc/38/26/89/172382689.db2.gz ZMBDILYCKABPBU-CYBMUJFWSA-N 0 3 248.326 2.296 1 0 BEAFHN CN1CC[C@]2(c3cccc(O)c3)CC(=O)C[C@H]1C2 ZINC000013738629 173167611 /nfs/dbraw/zinc/16/76/11/173167611.db2.gz CHWUTFJMLXHAEH-SWLSCSKDSA-N 0 3 245.322 2.087 1 0 BEAFHN COc1cccc2c1OC[C@@H]1[C@@H]2CCCN1C ZINC000027756533 175304726 /nfs/dbraw/zinc/30/47/26/175304726.db2.gz GFCDMVGEDLAHIF-ZYHUDNBSSA-N 0 3 233.311 2.265 1 0 BEAFHN Cc1cc(Cl)cc(C)c1NC(=O)[C@H](C)N ZINC000028636077 178063034 /nfs/dbraw/zinc/06/30/34/178063034.db2.gz HCWYOGLYLXIJOJ-QMMMGPOBSA-N 0 3 226.707 2.243 1 0 BEAFHN Cc1cc(OC[C@H](C)N(C)C)cnc1Cl ZINC000013819639 178212336 /nfs/dbraw/zinc/21/23/36/178212336.db2.gz OANRRFPCPUJRJC-VIFPVBQESA-N 0 3 228.723 2.372 1 0 BEAFHN NCC(F)(CN)Cc1cccc2ccccc21 ZINC000585142258 344174607 /nfs/dbraw/zinc/17/46/07/344174607.db2.gz SCPPULCUQUUSDF-UHFFFAOYSA-N 0 3 232.302 2.008 2 0 BEAFHN Cc1cccc(C)c1N(C)C(=O)[C@H](N)C(C)C ZINC000040753880 179038941 /nfs/dbraw/zinc/03/89/41/179038941.db2.gz FACQQPXDJMLGBA-GFCCVEGCSA-N 0 3 234.343 2.250 1 0 BEAFHN O=c1oc2ccc(O)cc2cc1CN1CCCC1 ZINC000103269038 188150670 /nfs/dbraw/zinc/15/06/70/188150670.db2.gz AXDCCEURLMEBTA-UHFFFAOYSA-N 0 3 245.278 2.094 1 0 BEAFHN N=C1N[C@@H](CC2=Cc3ccccc3CC2)CO1 ZINC000013862074 181339486 /nfs/dbraw/zinc/33/94/86/181339486.db2.gz BNCBCRBRCBDEDS-ZDUSSCGKSA-N 0 3 228.295 2.120 1 0 BEAFHN CCCOc1nccnc1C1CN2CCC1CC2 ZINC000013743098 169328738 /nfs/dbraw/zinc/32/87/38/169328738.db2.gz OMUAJMMRMCPDBL-GFCCVEGCSA-N 0 3 247.342 2.075 1 0 BEAFHN CN1CC[C@]2(C1)CCCc1c(O)cccc12 ZINC000027737764 173140204 /nfs/dbraw/zinc/14/02/04/173140204.db2.gz KBNGKEIWECJHLZ-AWEZNQCLSA-N 0 3 217.312 2.302 1 0 BEAFHN CN1CC[C@@]2(C1)CCCc1c(O)cccc12 ZINC000027737771 173166004 /nfs/dbraw/zinc/16/60/04/173166004.db2.gz KBNGKEIWECJHLZ-CQSZACIVSA-N 0 3 217.312 2.302 1 0 BEAFHN CN1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(F)nc1 ZINC000013519393 173206538 /nfs/dbraw/zinc/20/65/38/173206538.db2.gz SJSLUZRHHRXBGF-HBNTYKKESA-N 0 3 206.264 2.171 1 0 BEAFHN CCC[C@@H]1CNCCN1c1ccc2n[nH]cc2c1 ZINC000053293353 535441757 /nfs/dbraw/zinc/44/17/57/535441757.db2.gz SKRQWFVNZMYZQL-CYBMUJFWSA-N 0 3 244.342 2.141 1 0 BEAFHN CCCN(c1ccncc1)n1cccc1C=O ZINC000013746006 169183697 /nfs/dbraw/zinc/18/36/97/169183697.db2.gz AANHENKZGBGKHK-UHFFFAOYSA-N 0 3 229.283 2.375 1 0 BEAFHN c1ccc(C2=NCCN2Cc2ccncc2)cc1 ZINC000103196895 183389417 /nfs/dbraw/zinc/38/94/17/183389417.db2.gz NIEDNCSAZWUJGT-UHFFFAOYSA-N 0 3 237.306 2.344 1 0 BEAFHN CCC(=O)N(c1ccccc1)[C@@H]1CCN(C)C1 ZINC000003616605 168214307 /nfs/dbraw/zinc/21/43/07/168214307.db2.gz DIYMOVTXBXIUJN-CYBMUJFWSA-N 0 3 232.327 2.134 1 0 BEAFHN CN(C)C(=O)Oc1cccc2c1CC[C@H]2N(C)C ZINC000013492310 172381920 /nfs/dbraw/zinc/38/19/20/172381920.db2.gz SPYQRYLMKRNKFD-GFCCVEGCSA-N 0 3 248.326 2.296 1 0 BEAFHN CN1CC[C@@]2(C1)CCCc1ccc(O)cc12 ZINC000027721890 173165794 /nfs/dbraw/zinc/16/57/94/173165794.db2.gz NXZRKBPMTSESCR-CQSZACIVSA-N 0 3 217.312 2.302 1 0 BEAFHN COc1ccc(C)c2c1CC[C@@H](CN(C)C)C2=O ZINC000169319310 175070457 /nfs/dbraw/zinc/07/04/57/175070457.db2.gz AVSMSSVODLZOQW-NSHDSACASA-N 0 3 247.338 2.310 1 0 BEAFHN C[C@@H](N)C1=C(c2ccccc2)C(C)(C)OC1=O ZINC000103252070 175802105 /nfs/dbraw/zinc/80/21/05/175802105.db2.gz FTOAQGKCJVRREJ-SECBINFHSA-N 0 3 231.295 2.123 1 0 BEAFHN BrC1=CC=C2NC=CC3=CC=N[C@H]1[C@@H]32 ZINC000031829649 188110784 /nfs/dbraw/zinc/11/07/84/188110784.db2.gz BRKQTXFMIRVPGN-WDEREUQCSA-N 0 3 249.111 2.275 1 0 BEAFHN N=C(N)Nc1ccc(C(=O)c2ccccc2)cc1 ZINC000029133631 181191396 /nfs/dbraw/zinc/19/13/96/181191396.db2.gz DQULKEACJQUYBJ-UHFFFAOYSA-N 0 3 239.278 2.223 1 0 BEAFHN c1ccc(C2=NO[C@]3(C2)CN2CCC3CC2)cc1 ZINC000073167909 183389513 /nfs/dbraw/zinc/38/95/13/183389513.db2.gz OMWHTBCRWFRNTK-OAHLLOKOSA-N 0 3 242.322 2.275 1 0 BEAFHN c1ccc(C2=NCCN2Cc2cccnc2)cc1 ZINC000103196893 183389624 /nfs/dbraw/zinc/38/96/24/183389624.db2.gz MLQYMZKNHLDKJK-UHFFFAOYSA-N 0 3 237.306 2.344 1 0 BEAFHN CC(C)Nc1cncc(N(C)C(C)C)c1CN ZINC000028116830 167148802 /nfs/dbraw/zinc/14/88/02/167148802.db2.gz UFWOGEKXCCBTRA-UHFFFAOYSA-N 0 3 236.363 2.205 1 0 BEAFHN CN1C[C@@H]2Oc3cc(O)ccc3[C@@]23CCC[C@@H]1C3 ZINC000027862852 173189699 /nfs/dbraw/zinc/18/96/99/173189699.db2.gz QDIFHGMUGAIVEJ-ONERCXAPSA-N 0 3 245.322 2.279 1 0 BEAFHN CN1C[C@@H]2Oc3c(cccc3O)[C@@]23CCC[C@@H]1C3 ZINC000031415401 173190540 /nfs/dbraw/zinc/19/05/40/173190540.db2.gz GGOHBAJDRFZJLG-DGFSRKRXSA-N 0 3 245.322 2.279 1 0 BEAFHN O=C(NCC1=CC2CCN1CC2)c1ccccc1 ZINC000084712435 182133991 /nfs/dbraw/zinc/13/39/91/182133991.db2.gz MJOINBHFGPNEIE-UHFFFAOYSA-N 0 3 242.322 2.026 1 0 BEAFHN Oc1cccc(OC[C@@H]2CC3CCN2CC3)c1 ZINC000034218059 183292972 /nfs/dbraw/zinc/29/29/72/183292972.db2.gz HSTBEKFBYFHTES-LBPRGKRZSA-N 0 3 233.311 2.255 1 0 BEAFHN CCCN1CC=C2c3nc(N)sc3CC[C@H]2C1 ZINC000013824116 169186672 /nfs/dbraw/zinc/18/66/72/169186672.db2.gz HORLZSNHMKBMKI-VIFPVBQESA-N 0 3 249.383 2.397 1 0 BEAFHN CCCN1CC=C2c3nc(N)sc3CC[C@@H]2C1 ZINC000013824118 169187339 /nfs/dbraw/zinc/18/73/39/169187339.db2.gz HORLZSNHMKBMKI-SECBINFHSA-N 0 3 249.383 2.397 1 0 BEAFHN CCCN1Cc2cccc3c2N(C[C@H]1C)C(=O)C3 ZINC000006380263 169210976 /nfs/dbraw/zinc/21/09/76/169210976.db2.gz SOZQLUSKSKNOHD-LLVKDONJSA-N 0 3 244.338 2.190 1 0 BEAFHN CN1CCC[C@@]2(CC(c3ccccc3)=NO2)C1 ZINC000073156048 173039863 /nfs/dbraw/zinc/03/98/63/173039863.db2.gz ITNGAIOKRIBHTF-CQSZACIVSA-N 0 3 230.311 2.275 1 0 BEAFHN Oc1ccc2c(c1)[C@@H]1CCN(CC3CC3)C[C@@H]1O2 ZINC000045337353 183281193 /nfs/dbraw/zinc/28/11/93/183281193.db2.gz YFMAKEYSGUDBMC-WFASDCNBSA-N 0 3 245.322 2.353 1 0 BEAFHN Oc1ccc2c(c1)[C@H]1CCN(CC3CC3)C[C@H]1O2 ZINC000195248796 183282563 /nfs/dbraw/zinc/28/25/63/183282563.db2.gz YFMAKEYSGUDBMC-IUODEOHRSA-N 0 3 245.322 2.353 1 0 BEAFHN CCN1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nc1 ZINC000028708880 170041054 /nfs/dbraw/zinc/04/10/54/170041054.db2.gz CRVWNRYOWGWTTK-GHMZBOCLSA-N 0 3 237.734 2.018 1 0 BEAFHN CN1CCC[C@]2(CC(c3ccccc3)=NO2)C1 ZINC000073156044 173062244 /nfs/dbraw/zinc/06/22/44/173062244.db2.gz ITNGAIOKRIBHTF-AWEZNQCLSA-N 0 3 230.311 2.275 1 0 BEAFHN C[C@H](N)C1=C(c2ccccc2)C(C)(C)OC1=O ZINC000103252069 176754536 /nfs/dbraw/zinc/75/45/36/176754536.db2.gz FTOAQGKCJVRREJ-VIFPVBQESA-N 0 3 231.295 2.123 1 0 BEAFHN CCC(=O)N(c1ccccc1)[C@H]1CCN(C)C1 ZINC000003616602 168215969 /nfs/dbraw/zinc/21/59/69/168215969.db2.gz DIYMOVTXBXIUJN-ZDUSSCGKSA-N 0 3 232.327 2.134 1 0 BEAFHN CC[C@@]12CCN(C)C[C@@H]1Oc1c2cccc1O ZINC000045367290 171218420 /nfs/dbraw/zinc/21/84/20/171218420.db2.gz PXMBJVPQIBOFTL-JSGCOSHPSA-N 0 3 233.311 2.137 1 0 BEAFHN CN1CCC(c2cc(C(C)(C)C)nc(N)n2)CC1 ZINC000040430250 173000747 /nfs/dbraw/zinc/00/07/47/173000747.db2.gz ITSHNBQAFUWYQA-UHFFFAOYSA-N 0 3 248.374 2.166 1 0 BEAFHN CN1CCCC[C@@H]1CC(=O)c1ccccn1 ZINC000013554214 173005012 /nfs/dbraw/zinc/00/50/12/173005012.db2.gz LXGBAZQTFHNCQH-LLVKDONJSA-N 0 3 218.300 2.139 1 0 BEAFHN CN1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000028108474 173059285 /nfs/dbraw/zinc/05/92/85/173059285.db2.gz ARMZCQHPPXIFAD-NSHDSACASA-N 0 3 219.284 2.225 1 0 BEAFHN CN1[C@@H]2CCC[C@H]1C[C@@H]2OC(=O)c1ccccc1 ZINC000013834351 173205287 /nfs/dbraw/zinc/20/52/87/173205287.db2.gz ARWACDLWRNGONO-MJBXVCDLSA-N 0 3 245.322 2.469 1 0 BEAFHN COc1ccc([C@H]2CCCN2C)cc1OC ZINC000028021604 175194573 /nfs/dbraw/zinc/19/45/73/175194573.db2.gz LDILHEINTZRACH-LLVKDONJSA-N 0 3 221.300 2.471 1 0 BEAFHN C[C@H]1Oc2c(cccc2O)C12CCN(C)CC2 ZINC000029481606 177411052 /nfs/dbraw/zinc/41/10/52/177411052.db2.gz BOUCSCXAHDVKAT-SNVBAGLBSA-N 0 3 233.311 2.137 1 0 BEAFHN