smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1OC ZINC000006004231 980280883 /nfs/dbraw/zinc/28/08/83/980280883.db2.gz IMGPTJPNIMPQCR-CHWSQXEVSA-N 0 3 249.310 1.306 40 0 BDABHN Cc1cc(C)nc([C@@H]2CCCCN2C(=O)CN)n1 ZINC000072361445 177949057 /nfs/dbraw/zinc/94/90/57/177949057.db2.gz CDWIDQYVSBCBLB-NSHDSACASA-N 0 3 248.330 1.106 40 0 BDABHN C(C[C@@H]1CCOC12CNC2)OCC1CCCC1 ZINC000247832801 187330351 /nfs/dbraw/zinc/33/03/51/187330351.db2.gz IAPUGPOOPHSTBE-CYBMUJFWSA-N 0 3 239.359 1.962 40 0 BDABHN Cc1cc(=O)cc([C@H]2CCCN(C)C2)[nH]1 ZINC000072381210 178199336 /nfs/dbraw/zinc/19/93/36/178199336.db2.gz DXCJWFDNSCCFCK-JTQLQIEISA-N 0 3 206.289 1.905 40 0 BDABHN COc1ccc(C[C@H]2CNCCO2)cc1 ZINC000071510379 259314877 /nfs/dbraw/zinc/31/48/77/259314877.db2.gz OFXHUYLLJDWILQ-LBPRGKRZSA-N 0 3 207.273 1.226 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccco1 ZINC000217671032 398322607 /nfs/dbraw/zinc/32/26/07/398322607.db2.gz ZBOTWDDBFUHQSN-DTWKUNHWSA-N 0 3 209.245 1.098 40 0 BDABHN CC(C)C[C@@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000019422182 187252128 /nfs/dbraw/zinc/25/21/28/187252128.db2.gz KDRVLCAYVALHSW-GHMZBOCLSA-N 0 3 212.337 1.618 40 0 BDABHN CCN(Cc1ccccc1Cl)C(=O)CN ZINC000037808771 343312638 /nfs/dbraw/zinc/31/26/38/343312638.db2.gz GIECONGQSZQTPG-UHFFFAOYSA-N 0 3 226.707 1.647 40 0 BDABHN CN(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000044137568 343493161 /nfs/dbraw/zinc/49/31/61/343493161.db2.gz SOFNSBHMEVBTNR-VIFPVBQESA-N 0 3 214.309 1.557 40 0 BDABHN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CNCC2 ZINC000049584836 343603829 /nfs/dbraw/zinc/60/38/29/343603829.db2.gz IDJDDPDWYRVJPF-ZJUUUORDSA-N 0 3 226.320 1.748 40 0 BDABHN C[C@H](Cn1cc(CN)nn1)c1ccccc1 ZINC000384710616 343810181 /nfs/dbraw/zinc/81/01/81/343810181.db2.gz GHVPHJLDKHBVQE-SNVBAGLBSA-N 0 3 216.288 1.541 40 0 BDABHN Cc1cccc2c1S(=O)(=O)CC[C@@H]2N ZINC000037665951 179222816 /nfs/dbraw/zinc/22/28/16/179222816.db2.gz MRMRUQSFIPICFN-VIFPVBQESA-N 0 3 211.286 1.172 40 0 BDABHN CCOc1ccccc1C(=O)N1CCCNCC1 ZINC000022220571 347600251 /nfs/dbraw/zinc/60/02/51/347600251.db2.gz BQSHCIUKTDHFOO-UHFFFAOYSA-N 0 3 248.326 1.521 40 0 BDABHN Fc1ccc2c(c1)[nH]nc2N1CCNCC1 ZINC000026894036 350289529 /nfs/dbraw/zinc/28/95/29/350289529.db2.gz LYGRTWFBAQHKLH-UHFFFAOYSA-N 0 3 220.251 1.112 40 0 BDABHN Cn1cc(O)c(=O)cc1CN1CCCCC1 ZINC000040846998 350401234 /nfs/dbraw/zinc/40/12/34/350401234.db2.gz CMBCCYLGORXTTF-UHFFFAOYSA-N 0 3 222.288 1.077 40 0 BDABHN CC(C)[C@H](N)C(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000040804294 363145237 /nfs/dbraw/zinc/14/52/37/363145237.db2.gz CCXNJSCYNHHUQK-CABZTGNLSA-N 0 3 238.306 1.986 40 0 BDABHN C[C@H](N)C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000019430040 363145305 /nfs/dbraw/zinc/14/53/05/363145305.db2.gz VBCNXHQIPZRWSP-ZETCQYMHSA-N 0 3 246.232 1.669 40 0 BDABHN C([C@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000195529400 188006476 /nfs/dbraw/zinc/00/64/76/188006476.db2.gz ANHZODBVTUMFQD-FRRDWIJNSA-N 0 3 225.332 1.809 40 0 BDABHN NC1(c2cnccc2Br)CC1 ZINC000215642370 353517601 /nfs/dbraw/zinc/51/76/01/353517601.db2.gz SYBXTEAGNPVUGN-UHFFFAOYSA-N 0 3 213.078 1.792 40 0 BDABHN NC1(c2ccncc2Br)CC1 ZINC000215642296 353517662 /nfs/dbraw/zinc/51/76/62/353517662.db2.gz OOIPICOHZVYWBE-UHFFFAOYSA-N 0 3 213.078 1.792 40 0 BDABHN Fc1ccccc1[C@H]1NCC[C@H]2N=CN[C@H]21 ZINC000012375428 181016028 /nfs/dbraw/zinc/01/60/28/181016028.db2.gz CUGLGYBRHHCWRK-IJLUTSLNSA-N 0 3 219.263 1.229 40 0 BDABHN Fc1cncc(-c2noc([C@H]3CCCN3)n2)c1 ZINC000095096661 181019994 /nfs/dbraw/zinc/01/99/94/181019994.db2.gz RVMAHWKEJOQJBY-SECBINFHSA-N 0 3 234.234 1.695 40 0 BDABHN CC(C)c1nc([C@H](N)c2ccccc2)n[nH]1 ZINC000041058534 358730405 /nfs/dbraw/zinc/73/04/05/358730405.db2.gz HRAFWOQXOVNDHY-SNVBAGLBSA-N 0 3 216.288 1.976 40 0 BDABHN NC1(Cc2cc(-c3cccc(O)c3)on2)COC1 ZINC000096296162 181332764 /nfs/dbraw/zinc/33/27/64/181332764.db2.gz LSWLGTKEBCXPRG-UHFFFAOYSA-N 0 3 246.266 1.317 40 0 biogenic,in-vitro BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1cccc(N)c1 ZINC000252516218 259548301 /nfs/dbraw/zinc/54/83/01/259548301.db2.gz QOISGXDCUJFTKH-RYUDHWBXSA-N 0 3 234.299 1.087 40 0 BDABHN O[C@@H]1CCN([C@H]2CCOC2)[C@H]1Cc1ccccc1 ZINC000096200043 183201308 /nfs/dbraw/zinc/20/13/08/183201308.db2.gz YGNNPJYPCIQFKX-SOUVJXGZSA-N 0 3 247.338 1.453 40 0 BDABHN C[C@@H](NC(=O)CN)c1cccc(Cl)c1 ZINC000037975723 383892225 /nfs/dbraw/zinc/89/22/25/383892225.db2.gz JTWNXWPOROKFKK-SSDOTTSWSA-N 0 3 212.680 1.476 40 0 BDABHN CCc1c2cc([O-])c(OC)cc2cc[n+]1C ZINC000068602017 384002848 /nfs/dbraw/zinc/00/28/48/384002848.db2.gz XJVUQFGYECWKEH-UHFFFAOYSA-O 0 3 218.276 1.941 40 0 BDABHN Cc1cc(C)c2cc(CNCCO)c(=O)[nH]c2c1 ZINC000004131190 384041782 /nfs/dbraw/zinc/04/17/82/384041782.db2.gz DKNJFHTVAGUFSK-UHFFFAOYSA-N 0 3 246.310 1.227 40 0 BDABHN NC[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000069978238 384071108 /nfs/dbraw/zinc/07/11/08/384071108.db2.gz LWOGDFBJRHHJTN-VIFPVBQESA-N 0 3 210.664 1.792 40 0 BDABHN FC(F)(F)c1cccc([C@H]2CNCCN2)c1 ZINC000039363560 384113698 /nfs/dbraw/zinc/11/36/98/384113698.db2.gz YFYVJMADMDQPCS-SNVBAGLBSA-N 0 3 230.233 1.939 40 0 BDABHN C[C@H](N)C(=O)NCc1c(Cl)cccc1Cl ZINC000079420257 384145463 /nfs/dbraw/zinc/14/54/63/384145463.db2.gz SPZQNFUOKDYFBQ-LURJTMIESA-N 0 3 247.125 1.957 40 0 BDABHN Cn1cc(CN2CC[C@@H](c3cc[nH]n3)C2)cn1 ZINC000072381902 384217121 /nfs/dbraw/zinc/21/71/21/384217121.db2.gz MGEZGWQDGGZXPE-LLVKDONJSA-N 0 3 231.303 1.133 40 0 BDABHN O=C1CCC2(CCN(Cc3ccncc3)CC2)N1 ZINC000096227997 384447004 /nfs/dbraw/zinc/44/70/04/384447004.db2.gz AWBCWUCMKQJOFZ-UHFFFAOYSA-N 0 3 245.326 1.326 40 0 BDABHN CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccoc1 ZINC000096081176 384435976 /nfs/dbraw/zinc/43/59/76/384435976.db2.gz IEYZUUNCLCAFFI-WDEREUQCSA-N 0 3 220.272 1.085 40 0 BDABHN CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccccc1 ZINC000096186194 384440407 /nfs/dbraw/zinc/44/04/07/384440407.db2.gz OEJGCXXQCJLZKF-ZIAGYGMSSA-N 0 3 244.338 1.882 40 0 BDABHN COCN(CCc1ccccc1)CCN(C)C ZINC000019364647 384516595 /nfs/dbraw/zinc/51/65/95/384516595.db2.gz QRGDQTTZGABTTL-UHFFFAOYSA-N 0 3 236.359 1.697 40 0 BDABHN c1cn(C[C@@H]2COc3ccccc3CN2)cn1 ZINC000019375590 384518166 /nfs/dbraw/zinc/51/81/66/384518166.db2.gz YFVQBQZOORMJEK-GFCCVEGCSA-N 0 3 229.283 1.434 40 0 BDABHN CCCCNC(=O)N1CCN2CCC[C@@H]2C1 ZINC000027932130 384758519 /nfs/dbraw/zinc/75/85/19/384758519.db2.gz RYIQOSVQISSMEY-LLVKDONJSA-N 0 3 225.336 1.276 40 0 BDABHN NCc1cc(F)c(OC2CCOCC2)c(F)c1 ZINC000085652880 384961780 /nfs/dbraw/zinc/96/17/80/384961780.db2.gz RGLBMAQHKSSNJP-UHFFFAOYSA-N 0 3 243.253 1.981 40 0 BDABHN CCOc1ccc(OC)cc1CNCCO ZINC000095094939 384963865 /nfs/dbraw/zinc/96/38/65/384963865.db2.gz RYEOYINCWJYODO-UHFFFAOYSA-N 0 3 225.288 1.176 40 0 BDABHN C[C@](CN)(c1ccccc1)N1CCOCC1 ZINC000059842768 385059221 /nfs/dbraw/zinc/05/92/21/385059221.db2.gz BVNIWEOVDSFNBP-ZDUSSCGKSA-N 0 3 220.316 1.193 40 0 BDABHN CC[C@H](O)c1ccc(N2CCNCC2)nc1C ZINC000072224622 385119296 /nfs/dbraw/zinc/11/92/96/385119296.db2.gz KJWONUUKNUOBQB-LBPRGKRZSA-N 0 3 235.331 1.243 40 0 BDABHN COC(=O)[C@]12CC1C(=O)c1ccccc1O2 ZINC000085392918 385159192 /nfs/dbraw/zinc/15/91/92/385159192.db2.gz STIRRQJFADLRRK-UFBFGSQYSA-N 0 3 218.208 1.193 40 0 BDABHN Cn1cccc1-c1noc([C@@H]2CCCN2)n1 ZINC000328579385 385487826 /nfs/dbraw/zinc/48/78/26/385487826.db2.gz DPWMWCAEEVPXDT-QMMMGPOBSA-N 0 3 218.260 1.500 40 0 BDABHN O=C(CNC1CC1)Nc1ccc2c(c1)CCC2 ZINC000037386615 385641996 /nfs/dbraw/zinc/64/19/96/385641996.db2.gz AWCLMHXMRODZSD-UHFFFAOYSA-N 0 3 230.311 1.866 40 0 BDABHN O=C1CCN(C2CC2)c2ccncc2N1 ZINC000086158969 385750548 /nfs/dbraw/zinc/75/05/48/385750548.db2.gz YIJHSYYORAJGGI-UHFFFAOYSA-N 0 3 203.245 1.393 40 0 BDABHN O=C(CNC1CC1)NCc1ccccc1 ZINC000020303134 385751352 /nfs/dbraw/zinc/75/13/52/385751352.db2.gz TWDMWGPAIAXQQO-UHFFFAOYSA-N 0 3 204.273 1.055 40 0 BDABHN c1cc(-c2cc(N3CCNCC3)ncn2)cs1 ZINC000575415195 387023633 /nfs/dbraw/zinc/02/36/33/387023633.db2.gz VQDWEZMPBPQNPK-UHFFFAOYSA-N 0 3 246.339 1.615 40 0 BDABHN CCn1ccnc1[C@H](N)[C@H]1CCCOC1 ZINC000083721115 387421327 /nfs/dbraw/zinc/42/13/27/387421327.db2.gz ZIUURKZUGRXXDW-VHSXEESVSA-N 0 3 209.293 1.329 40 0 BDABHN CCCn1cc(CNCCCCO)cn1 ZINC000193281254 387852202 /nfs/dbraw/zinc/85/22/02/387852202.db2.gz HSNDCAQXPDCCMV-UHFFFAOYSA-N 0 3 211.309 1.155 40 0 BDABHN CN[C@@H](CN)c1c(F)cccc1Cl ZINC000050269878 387955165 /nfs/dbraw/zinc/95/51/65/387955165.db2.gz ZJYXZZRBIYAUPX-QMMMGPOBSA-N 0 3 202.660 1.698 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccccc1F ZINC000242688668 388400861 /nfs/dbraw/zinc/40/08/61/388400861.db2.gz VWHZWDWGOAOBKG-QWRGUYRKSA-N 0 3 237.274 1.644 40 0 BDABHN CC(C)c1ccc(CN)c(N2CCC(O)CC2)n1 ZINC000242688367 388400890 /nfs/dbraw/zinc/40/08/90/388400890.db2.gz VONXAWSBDRWZIX-UHFFFAOYSA-N 0 3 249.358 1.625 40 0 BDABHN Cc1noc(-c2ccc(OCC(=N)NO)cc2)n1 ZINC000504065684 388601684 /nfs/dbraw/zinc/60/16/84/388601684.db2.gz AJNGFMISSZLJSE-UHFFFAOYSA-N 0 3 248.242 1.380 40 0 BDABHN c1ccn(C[C@@H]2CC[C@@H]3NCCO[C@@H]23)c1 ZINC000248329649 388625939 /nfs/dbraw/zinc/62/59/39/388625939.db2.gz DQMLLTCZMBQSFE-SRVKXCTJSA-N 0 3 206.289 1.255 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(N)cc1 ZINC000252515426 388654156 /nfs/dbraw/zinc/65/41/56/388654156.db2.gz JSOMRGBZMHYPNK-RYUDHWBXSA-N 0 3 234.299 1.087 40 0 BDABHN Cc1nc([C@@H](N)c2ccc(C)cc2)n[nH]1 ZINC000095534068 388777449 /nfs/dbraw/zinc/77/74/49/388777449.db2.gz ACBWLASJFWAAEI-JTQLQIEISA-N 0 3 202.261 1.470 40 0 BDABHN CCN1CCN(c2ccc(NC(C)=O)cc2)CC1 ZINC000006517633 132318247 /nfs/dbraw/zinc/31/82/47/132318247.db2.gz AEZMABWGLLBJQK-UHFFFAOYSA-N 0 3 247.342 1.787 40 0 BDABHN c1cc2c(c(N3CCNCC3)c1)CCCO2 ZINC000062527048 132387347 /nfs/dbraw/zinc/38/73/47/132387347.db2.gz MEIFUSPWFWXMBQ-UHFFFAOYSA-N 0 3 218.300 1.421 40 0 BDABHN O=C(Nc1ccccc1[O-])[C@H]1CCCCC[NH2+]1 ZINC000081002242 135385918 /nfs/dbraw/zinc/38/59/18/135385918.db2.gz YJIXFTJQVCPRSK-LLVKDONJSA-N 0 3 234.299 1.863 40 0 BDABHN CC1CCN(C(=O)C2CCN(C)CC2)CC1 ZINC000074707290 168171383 /nfs/dbraw/zinc/17/13/83/168171383.db2.gz DKBCLGPDYBGBQK-UHFFFAOYSA-N 0 3 224.348 1.587 40 0 BDABHN CCNCC(=O)N(C)c1ccc(C)cc1 ZINC000050008783 170109138 /nfs/dbraw/zinc/10/91/38/170109138.db2.gz GROLWHFHMUXXTJ-UHFFFAOYSA-N 0 3 206.289 1.567 40 0 BDABHN CCNCc1cc(-c2ccco2)n(C)n1 ZINC000072226275 170124671 /nfs/dbraw/zinc/12/46/71/170124671.db2.gz SWEAPGSKSYECQV-UHFFFAOYSA-N 0 3 205.261 1.790 40 0 BDABHN CC[C@H](C)[C@@H](N)C(=O)N1CCC(C)CC1 ZINC000019489291 171369772 /nfs/dbraw/zinc/36/97/72/171369772.db2.gz ABKYPXAITGORTR-WDEREUQCSA-N 0 3 212.337 1.618 40 0 BDABHN CCc1cccc2cc(CN)c(=O)[nH]c21 ZINC000004902153 171869713 /nfs/dbraw/zinc/86/97/13/171869713.db2.gz WSOZFCYHVABWHX-UHFFFAOYSA-N 0 3 202.257 1.549 40 0 BDABHN CCc1nc([C@@H](N)c2ccc(C)cc2)n[nH]1 ZINC000095534157 172004784 /nfs/dbraw/zinc/00/47/84/172004784.db2.gz CQPWJHNDQXIQRD-NSHDSACASA-N 0 3 216.288 1.724 40 0 BDABHN CCn1c2ccccc2cc(CNC)c1=O ZINC000036625065 172132403 /nfs/dbraw/zinc/13/24/03/172132403.db2.gz YGHALVFOTBYNPK-UHFFFAOYSA-N 0 3 216.284 1.741 40 0 BDABHN CCn1cc(CNC[C@H]2CCCO2)cn1 ZINC000050539442 172171505 /nfs/dbraw/zinc/17/15/05/172171505.db2.gz AUPZYIHGKKBZJG-LLVKDONJSA-N 0 3 209.293 1.172 40 0 BDABHN CCn1ncc2c1[C@H](COC)CN(CC1CC1)C2 ZINC000096060165 172257167 /nfs/dbraw/zinc/25/71/67/172257167.db2.gz SYLMFPLZADGJLA-ZDUSSCGKSA-N 0 3 249.358 1.859 40 0 BDABHN CN(C(=O)OC(C)(C)C)[C@@H]1CCCCN1 ZINC000022000533 172325270 /nfs/dbraw/zinc/32/52/70/172325270.db2.gz QJMYPERUKAEOQL-SECBINFHSA-N 0 3 214.309 1.953 40 0 BDABHN CN1CCc2nc(NCc3ccco3)ncc2C1 ZINC000049474149 173174588 /nfs/dbraw/zinc/17/45/88/173174588.db2.gz VREFYTCJRPBCKF-UHFFFAOYSA-N 0 3 244.298 1.670 40 0 BDABHN CNCC(=O)Nc1cccc(Br)c1 ZINC000019406392 173334037 /nfs/dbraw/zinc/33/40/37/173334037.db2.gz JXHCOVAMVFGQPX-UHFFFAOYSA-N 0 3 243.104 1.607 40 0 BDABHN COCCNCc1cc(C)n(CCOC)c1C ZINC000223660475 174334549 /nfs/dbraw/zinc/33/45/49/174334549.db2.gz SGRDFYLOBAXWKV-UHFFFAOYSA-N 0 3 240.347 1.487 40 0 BDABHN COCCNCc1cnn(CC(C)C)c1 ZINC000054720438 174335445 /nfs/dbraw/zinc/33/54/45/174335445.db2.gz JAFMTACXYOLPAS-UHFFFAOYSA-N 0 3 211.309 1.275 40 0 BDABHN COc1cc(OC)cc([C@@H]2CNCCO2)c1 ZINC000040435102 175011299 /nfs/dbraw/zinc/01/12/99/175011299.db2.gz LICGDAWBAOLRBG-LBPRGKRZSA-N 0 3 223.272 1.365 40 0 BDABHN COc1cc(OC2CCN(C)CC2)ccc1N ZINC000085223468 175012438 /nfs/dbraw/zinc/01/24/38/175012438.db2.gz XTWVCSNXEQMXKX-UHFFFAOYSA-N 0 3 236.315 1.750 40 0 BDABHN COc1ccc([C@@H]2CC(N)=NN2C)cc1OC ZINC000222548946 175182066 /nfs/dbraw/zinc/18/20/66/175182066.db2.gz YXHRLDMHQXKGJO-VIFPVBQESA-N 0 3 235.287 1.353 40 0 BDABHN COc1ccccc1Cn1cnc(CN)c1 ZINC000071520055 175334490 /nfs/dbraw/zinc/33/44/90/175334490.db2.gz UHBTWTHLKLYDLY-UHFFFAOYSA-N 0 3 217.272 1.399 40 0 BDABHN COc1ccccc1[C@H]1CN(C)C[C@@H]1CO ZINC000217673545 175355325 /nfs/dbraw/zinc/35/53/25/175355325.db2.gz QUNRHFORAMKQMF-PWSUYJOCSA-N 0 3 221.300 1.333 40 0 BDABHN C[C@@H]([C@H](O)c1ccccc1)N(C)CCO ZINC000000519100 176011972 /nfs/dbraw/zinc/01/19/72/176011972.db2.gz DZUDAROQGILUTD-JQWIXIFHSA-N 0 3 209.289 1.033 40 0 BDABHN C[C@H](c1ccc(F)cc1)N(C)C(=O)CN ZINC000037497109 177033735 /nfs/dbraw/zinc/03/37/35/177033735.db2.gz XDICKIMLZKPPHP-MRVPVSSYSA-N 0 3 210.252 1.304 40 0 BDABHN Cc1ccccc1Cc1cn(C)c(N)n1 ZINC000199550772 525202512 /nfs/dbraw/zinc/20/25/12/525202512.db2.gz STEVOXTVMZTLOJ-UHFFFAOYSA-N 0 3 201.273 1.902 40 0 BDABHN NCc1ccnc(I)c1 ZINC000228962168 527261503 /nfs/dbraw/zinc/26/15/03/527261503.db2.gz QHHAZAGCYQBBAW-UHFFFAOYSA-N 0 3 234.040 1.145 40 0 BDABHN CCN1CCN(c2ccc(F)cc2)CC1 ZINC000070928725 535747140 /nfs/dbraw/zinc/74/71/40/535747140.db2.gz ZBODWGAANATFAV-UHFFFAOYSA-N 0 3 208.280 1.968 40 0 BDABHN Cc1cc(CNCCCOC(C)C)n(C)n1 ZINC000256053754 178021088 /nfs/dbraw/zinc/02/10/88/178021088.db2.gz SRSRRYRJLGDMMW-UHFFFAOYSA-N 0 3 225.336 1.633 40 0 BDABHN CN(C)c1ncccc1[C@@H]1CCCN1C ZINC000072212642 259317370 /nfs/dbraw/zinc/31/73/70/259317370.db2.gz FXBBKSOZPBZVQY-NSHDSACASA-N 0 3 205.305 1.914 40 0 BDABHN CC(C)[C@@H](N)c1nc2cccnc2n1C ZINC000075854272 259322910 /nfs/dbraw/zinc/32/29/10/259322910.db2.gz LRPRBPDQVDRYBR-SECBINFHSA-N 0 3 204.277 1.624 40 0 BDABHN Cc1c(CN)nnn1Cc1cccc(F)c1 ZINC000062317602 398301227 /nfs/dbraw/zinc/30/12/27/398301227.db2.gz NHEWBJDTKYLITC-UHFFFAOYSA-N 0 3 220.251 1.233 40 0 BDABHN CCOC[C@@H]1CN(CC2CC2)Cc2cn(C)nc21 ZINC000096059848 398312356 /nfs/dbraw/zinc/31/23/56/398312356.db2.gz DBQLZFFUHHPVPM-ZDUSSCGKSA-N 0 3 249.358 1.766 40 0 BDABHN OCCNCc1cccc(C(F)(F)F)c1 ZINC000020044266 342966985 /nfs/dbraw/zinc/96/69/85/342966985.db2.gz DNYNHDFVNVLJLF-UHFFFAOYSA-N 0 3 219.206 1.787 40 0 BDABHN COC(=O)[C@@H](C)CNCc1ccccc1OC ZINC000035133618 343286075 /nfs/dbraw/zinc/28/60/75/343286075.db2.gz GZDXTCZEQXKDHF-JTQLQIEISA-N 0 3 237.299 1.594 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1cccnc1)C(C)C ZINC000037822182 343313565 /nfs/dbraw/zinc/31/35/65/343313565.db2.gz DFMXRMMMHGWIGG-ZDUSSCGKSA-N 0 3 249.358 1.802 40 0 BDABHN C[C@@H](NC(=O)[C@H](C)N)c1cccc(Cl)c1 ZINC000038092784 343316644 /nfs/dbraw/zinc/31/66/44/343316644.db2.gz OLUXNBVXNWJBQB-JGVFFNPUSA-N 0 3 226.707 1.864 40 0 BDABHN NCc1c(=O)[nH]cc2c1CCCCCC2 ZINC000253536478 349854455 /nfs/dbraw/zinc/85/44/55/349854455.db2.gz SEHPMNDYNACXKE-UHFFFAOYSA-N 0 3 206.289 1.905 40 0 BDABHN O=C(CNC[C@@H]1CCCO1)N1CCCCCC1 ZINC000004969128 346258090 /nfs/dbraw/zinc/25/80/90/346258090.db2.gz SMSXKIWDXMLHJU-LBPRGKRZSA-N 0 3 240.347 1.158 40 0 BDABHN [O-]c1ccc(C[NH2+]CCO)c2cccnc12 ZINC000218892090 187319119 /nfs/dbraw/zinc/31/91/19/187319119.db2.gz QVVFSKYAXXHYDU-UHFFFAOYSA-N 0 3 218.256 1.022 40 0 BDABHN Cc1cccc(C)c1OC[C@H]1CNCCO1 ZINC000011587398 179047537 /nfs/dbraw/zinc/04/75/37/179047537.db2.gz MHGJAFTWCSIQBM-GFCCVEGCSA-N 0 3 221.300 1.671 40 0 BDABHN CC[C@H](C)CNC(=O)[C@@H](N)CC(C)C ZINC000054472901 347102583 /nfs/dbraw/zinc/10/25/83/347102583.db2.gz SOWWQDYNXSVQGB-UWVGGRQHSA-N 0 3 200.326 1.522 40 0 BDABHN CC[C@@H](C)CNC(=O)[C@@H](N)CC(C)C ZINC000054472898 347103125 /nfs/dbraw/zinc/10/31/25/347103125.db2.gz SOWWQDYNXSVQGB-ZJUUUORDSA-N 0 3 200.326 1.522 40 0 BDABHN Cc1cccc(OC[C@@H](O)CN(C)C)c1C ZINC000026802574 179170478 /nfs/dbraw/zinc/17/04/78/179170478.db2.gz JCQGSSBEBGNYEX-LBPRGKRZSA-N 0 3 223.316 1.605 40 0 BDABHN Cc1cccc([C@@H]2CCCN(C(=O)CN)C2)n1 ZINC000072383392 179189312 /nfs/dbraw/zinc/18/93/12/179189312.db2.gz QDAVSWBEVQNBLZ-LLVKDONJSA-N 0 3 233.315 1.055 40 0 BDABHN Cc1ncc([C@H](CN)N2CCCCCC2)cn1 ZINC000096511157 180173550 /nfs/dbraw/zinc/17/35/50/180173550.db2.gz CKCHUNQZNUQXDU-ZDUSSCGKSA-N 0 3 234.347 1.661 40 0 BDABHN Cc1cnc(NC(=O)[C@H](N)C(C)C)s1 ZINC000019435028 355210786 /nfs/dbraw/zinc/21/07/86/355210786.db2.gz PBGIZPSZAFRNPN-SSDOTTSWSA-N 0 3 213.306 1.373 40 0 BDABHN NCC(=O)N(Cc1cccc(Cl)c1)C1CC1 ZINC000032090341 181348670 /nfs/dbraw/zinc/34/86/70/181348670.db2.gz NTWHERMEKLJGDZ-UHFFFAOYSA-N 0 3 238.718 1.790 40 0 BDABHN NCC(=O)N(Cc1ccccc1F)C1CC1 ZINC000032014164 181348006 /nfs/dbraw/zinc/34/80/06/181348006.db2.gz DCSNEWVNBUELIB-UHFFFAOYSA-N 0 3 222.263 1.275 40 0 BDABHN CC(C)N1CC[C@H](c2cc(CCO)on2)C1 ZINC000205701182 368359679 /nfs/dbraw/zinc/35/96/79/368359679.db2.gz OWMWJHWZIGYGAT-JTQLQIEISA-N 0 3 224.304 1.407 40 0 BDABHN Cn1nc(C2CCN(C)CC2)c2cccnc21 ZINC000205701105 368360237 /nfs/dbraw/zinc/36/02/37/368360237.db2.gz FKUJIRUWGVJACT-UHFFFAOYSA-N 0 3 230.315 1.778 40 0 BDABHN CN([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000003186782 371906466 /nfs/dbraw/zinc/90/64/66/371906466.db2.gz ZVWSPVSUNHWYMN-LLVKDONJSA-N 0 3 231.361 1.438 40 0 BDABHN O=c1cc2n(cc1O)[C@@H]1CCCC[C@@H]1NC2 ZINC000040164031 182996839 /nfs/dbraw/zinc/99/68/39/182996839.db2.gz OYXZENZTYWZNNE-VHSXEESVSA-N 0 3 220.272 1.141 40 0 BDABHN c1nc([C@H]2CCCN2)n(-c2ccccc2)n1 ZINC000096524327 183387853 /nfs/dbraw/zinc/38/78/53/183387853.db2.gz JVQYLWYXJOZZLY-LLVKDONJSA-N 0 3 214.272 1.692 40 0 BDABHN CN(C)CCNC(=O)c1cc(Cl)ccn1 ZINC000036804682 383910780 /nfs/dbraw/zinc/91/07/80/383910780.db2.gz UQFURMJFOXLKLV-UHFFFAOYSA-N 0 3 227.695 1.026 40 0 BDABHN CCCCN1CCC[C@H](OC(=O)N(C)C)C1 ZINC000001731653 383931891 /nfs/dbraw/zinc/93/18/91/383931891.db2.gz AYIQFLMDFJEPKW-NSHDSACASA-N 0 3 228.336 1.949 40 0 BDABHN NC[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000069978146 384070944 /nfs/dbraw/zinc/07/09/44/384070944.db2.gz GAGYLLOOOYKLMI-SSDOTTSWSA-N 0 3 210.664 1.792 40 0 BDABHN CCCCN1CCC[C@@H](OC(=O)N(C)C)C1 ZINC000005203238 384106558 /nfs/dbraw/zinc/10/65/58/384106558.db2.gz AYIQFLMDFJEPKW-LLVKDONJSA-N 0 3 228.336 1.949 40 0 BDABHN CN(C)CCNC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000005509011 384119378 /nfs/dbraw/zinc/11/93/78/384119378.db2.gz FLMRCMWDPRPBGI-QWHCGFSZSA-N 0 3 232.327 1.468 40 0 BDABHN Cc1ccsc1CN(C(=O)CN)C1CC1 ZINC000079436281 384146775 /nfs/dbraw/zinc/14/67/75/384146775.db2.gz WDGWXBFNMLXKBZ-UHFFFAOYSA-N 0 3 224.329 1.506 40 0 BDABHN CCOc1c(CNC[C@@H](C)O)cccc1OC ZINC000008253472 384198073 /nfs/dbraw/zinc/19/80/73/384198073.db2.gz RTLMAEXWXWLUIE-SNVBAGLBSA-N 0 3 239.315 1.564 40 0 BDABHN CNc1cc([C@H]2CCCN(C)C2)nc(C)n1 ZINC000072350703 384211702 /nfs/dbraw/zinc/21/17/02/384211702.db2.gz OHMLIHDAHRFOAG-JTQLQIEISA-N 0 3 220.320 1.636 40 0 BDABHN c1cnc([C@@H]2CCCN2C2CCOCC2)cn1 ZINC000072381932 384216550 /nfs/dbraw/zinc/21/65/50/384216550.db2.gz MZQJNDLGTHLJRK-ZDUSSCGKSA-N 0 3 233.315 1.793 40 0 BDABHN CN1CCC(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000074920901 384312089 /nfs/dbraw/zinc/31/20/89/384312089.db2.gz UVZFYZPZMHATRO-GFCCVEGCSA-N 0 3 240.347 1.014 40 0 BDABHN CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccco1 ZINC000096056460 384429355 /nfs/dbraw/zinc/42/93/55/384429355.db2.gz OUEOHXNUPMPDKS-VXGBXAGGSA-N 0 3 234.299 1.475 40 0 BDABHN CCN1CCC2(CN(C(=O)CC3CC3)C2)C1 ZINC000096070921 384432436 /nfs/dbraw/zinc/43/24/36/384432436.db2.gz CHXFSRLNNZXCCC-UHFFFAOYSA-N 0 3 222.332 1.341 40 0 BDABHN COc1ncccc1CN1CC[C@H]2[C@H]1CCN2C ZINC000096100475 384435393 /nfs/dbraw/zinc/43/53/93/384435393.db2.gz MDYBDNULGRQTRK-QWHCGFSZSA-N 0 3 247.342 1.369 40 0 BDABHN CN1C(=O)C[C@@H]2[C@H]1CCN2Cc1ccoc1 ZINC000096081175 384435588 /nfs/dbraw/zinc/43/55/88/384435588.db2.gz IEYZUUNCLCAFFI-GHMZBOCLSA-N 0 3 220.272 1.085 40 0 BDABHN O=C(C1C=C2C=CC=C[C@H]2OC1=O)C(F)(F)F ZINC000100502992 384645869 /nfs/dbraw/zinc/64/58/69/384645869.db2.gz HOESXULNIOQUOK-HTQZYQBOSA-N 0 3 244.168 1.712 40 0 BDABHN NCc1cccc(N2CCCCS2(=O)=O)c1 ZINC000082657121 384701199 /nfs/dbraw/zinc/70/11/99/384701199.db2.gz WGVROTXFLCCLMU-UHFFFAOYSA-N 0 3 240.328 1.075 40 0 BDABHN Cn1ncc(CN)c1COC1CCCC1 ZINC000408715721 384701538 /nfs/dbraw/zinc/70/15/38/384701538.db2.gz CXJDURQXBSAYEJ-UHFFFAOYSA-N 0 3 209.293 1.338 40 0 BDABHN Cn1ncc(CN)c1COCCC(F)(F)F ZINC000408716129 384702105 /nfs/dbraw/zinc/70/21/05/384702105.db2.gz JFGCALXXKWCMRF-UHFFFAOYSA-N 0 3 237.225 1.348 40 0 BDABHN COc1c(C)cccc1CNCCCCO ZINC000095094820 384959762 /nfs/dbraw/zinc/95/97/62/384959762.db2.gz TXRSXRXJPXFJIY-UHFFFAOYSA-N 0 3 223.316 1.866 40 0 BDABHN CCOc1c(C)cccc1CNC[C@H](C)O ZINC000095094844 384965152 /nfs/dbraw/zinc/96/51/52/384965152.db2.gz KCDOGHSXBWHCTO-NSHDSACASA-N 0 3 223.316 1.864 40 0 BDABHN CNC(=O)c1cccc([C@H]2CCCN(C)C2)n1 ZINC000072187746 385047054 /nfs/dbraw/zinc/04/70/54/385047054.db2.gz RGDHNTRZTSONRD-JTQLQIEISA-N 0 3 233.315 1.250 40 0 BDABHN CCc1[nH]c(=O)c(CN)c2c1CCCC2 ZINC000072226586 385127787 /nfs/dbraw/zinc/12/77/87/385127787.db2.gz APMXPNLZEQUEKH-UHFFFAOYSA-N 0 3 206.289 1.275 40 0 BDABHN CN[C@H](CN)c1ccccc1Br ZINC000050269919 385467202 /nfs/dbraw/zinc/46/72/02/385467202.db2.gz GPFZOTUSZMDDIF-SECBINFHSA-N 0 3 229.121 1.668 40 0 BDABHN O=C(CNC1CC1)NCCc1ccccc1 ZINC000037386713 385643371 /nfs/dbraw/zinc/64/33/71/385643371.db2.gz YMZLJYDTKUKJIM-UHFFFAOYSA-N 0 3 218.300 1.097 40 0 BDABHN CC[C@@H](CO)NCc1cnc(SC)nc1 ZINC000062717208 385714276 /nfs/dbraw/zinc/71/42/76/385714276.db2.gz RIFFUONHLTXDAQ-VIFPVBQESA-N 0 3 227.333 1.059 40 0 BDABHN Nc1ncnc2nc([C@H]3CCCCN3)ccc12 ZINC000257280297 385758489 /nfs/dbraw/zinc/75/84/89/385758489.db2.gz OKIMFEIOKFXIBT-SECBINFHSA-N 0 3 229.287 1.422 40 0 BDABHN Cc1cc(-c2cncn2C)nc([C@@H]2CCCN2)n1 ZINC000257307911 385760049 /nfs/dbraw/zinc/76/00/49/385760049.db2.gz TUQJDYASLVVJAP-JTQLQIEISA-N 0 3 243.314 1.610 40 0 BDABHN CN[C@H](CO)c1cccc(C(F)(F)F)c1 ZINC000038121292 386124641 /nfs/dbraw/zinc/12/46/41/386124641.db2.gz VCPBQYAPSYZGLN-SECBINFHSA-N 0 3 219.206 1.958 40 0 BDABHN CC(C)NC(=S)NCCN1CCCCC1 ZINC000059266536 386472468 /nfs/dbraw/zinc/47/24/68/386472468.db2.gz YSOOPOGNIUOCSZ-UHFFFAOYSA-N 0 3 229.393 1.345 40 0 BDABHN CC(C)n1ccnc1[C@@H](N)[C@@H]1CCCOC1 ZINC000242648991 386526454 /nfs/dbraw/zinc/52/64/54/386526454.db2.gz RPJSBYXOKWUVIT-MNOVXSKESA-N 0 3 223.320 1.890 40 0 BDABHN Cc1cncc(CO[C@@H]2CCOC3(CNC3)C2)c1 ZINC000247878762 386734858 /nfs/dbraw/zinc/73/48/58/386734858.db2.gz BMSUUZHFCWOAGH-CYBMUJFWSA-N 0 3 248.326 1.428 40 0 BDABHN CC1C(=O)NC(=O)c2ccc(Br)n21 ZINC000575410766 387015195 /nfs/dbraw/zinc/01/51/95/387015195.db2.gz GFOOJXJRLLDDNT-BYPYZUCNSA-N 0 3 243.060 1.082 40 0 BDABHN c1nn(CC2CC2)cc1CNC[C@H]1CCCO1 ZINC000575415170 387023760 /nfs/dbraw/zinc/02/37/60/387023760.db2.gz QXZXFBSYKHWXQV-CYBMUJFWSA-N 0 3 235.331 1.562 40 0 BDABHN NCc1cc(OC2CCOCC2)ccn1 ZINC000051522171 387850291 /nfs/dbraw/zinc/85/02/91/387850291.db2.gz RRYRDDOEHJPFID-UHFFFAOYSA-N 0 3 208.261 1.098 40 0 BDABHN CCN(CC)CCNCc1ccnn1CC ZINC000159879818 387853879 /nfs/dbraw/zinc/85/38/79/387853879.db2.gz YWIMGOILZRCXLZ-UHFFFAOYSA-N 0 3 224.352 1.334 40 0 BDABHN CC(C)n1nccc1NC(=O)[C@H]1CCCCN1 ZINC000132316788 388358249 /nfs/dbraw/zinc/35/82/49/388358249.db2.gz OWRBVGMMCTXGCW-SNVBAGLBSA-N 0 3 236.319 1.545 40 0 BDABHN CCS(=O)(=O)[C@@H](CN)C1CCCCC1 ZINC000217769600 388380917 /nfs/dbraw/zinc/38/09/17/388380917.db2.gz JYLRGQBIFGYQLB-JTQLQIEISA-N 0 3 219.350 1.329 40 0 BDABHN CN(Cc1cccc(Cl)c1Cl)C(=O)CN ZINC000037798511 388610341 /nfs/dbraw/zinc/61/03/41/388610341.db2.gz YRJHEYMJIIXGFH-UHFFFAOYSA-N 0 3 247.125 1.911 40 0 BDABHN NCc1cccc(N2CCCNC2=O)c1 ZINC000043323252 132352860 /nfs/dbraw/zinc/35/28/60/132352860.db2.gz XVMRBKRTDYCGMF-UHFFFAOYSA-N 0 3 205.261 1.065 40 0 BDABHN CC(C)OCCCNCc1ccn(C)n1 ZINC000163781290 167223821 /nfs/dbraw/zinc/22/38/21/167223821.db2.gz XVPBROCGKZUHQF-UHFFFAOYSA-N 0 3 211.309 1.325 40 0 BDABHN CO[C@H]1CN[C@H](c2nc3ccccc3c(=O)[nH]2)C1 ZINC000253536371 411300735 /nfs/dbraw/zinc/30/07/35/411300735.db2.gz OYFVHHHKDBXZHN-KCJUWKMLSA-N 0 3 245.282 1.385 40 0 BDABHN CCn1nc(N)cc1CN1CCCC[C@H]1C ZINC000408717395 411258196 /nfs/dbraw/zinc/25/81/96/411258196.db2.gz ZKTAGXCYRVNOHW-SNVBAGLBSA-N 0 3 222.336 1.860 40 0 BDABHN CCN1CCc2[nH]c(=S)nc(C)c2C1 ZINC000049474128 170024884 /nfs/dbraw/zinc/02/48/84/170024884.db2.gz RLXXMERSJBUGAY-UHFFFAOYSA-N 0 3 209.318 1.452 40 0 BDABHN CCNC/C=C\I ZINC000095093925 170108470 /nfs/dbraw/zinc/10/84/70/170108470.db2.gz AYZQGXWVXOEIAZ-ARJAWSKDSA-N 0 3 211.046 1.545 40 0 BDABHN CCNCc1ccc(OC)c(OC)c1OC ZINC000008227271 170127648 /nfs/dbraw/zinc/12/76/48/170127648.db2.gz OWHOFIFFBFNJLO-UHFFFAOYSA-N 0 3 225.288 1.822 40 0 BDABHN CCNCc1nc2cc(OC)ccc2[nH]1 ZINC000022122084 170131438 /nfs/dbraw/zinc/13/14/38/170131438.db2.gz YLKQWRVCVRTRES-UHFFFAOYSA-N 0 3 205.261 1.681 40 0 BDABHN CCOCCCNCc1cnn(CC(F)F)c1 ZINC000256051633 170381814 /nfs/dbraw/zinc/38/18/14/170381814.db2.gz JYPUUAAEEUGGDO-UHFFFAOYSA-N 0 3 247.289 1.664 40 0 BDABHN CCc1nccn1[C@H]1CCCN(C[C@@H]2CO2)C1 ZINC000096510524 172028780 /nfs/dbraw/zinc/02/87/80/172028780.db2.gz LBACWQHVIOANBO-NWDGAFQWSA-N 0 3 235.331 1.481 40 0 BDABHN CCn1cc(CNC[C@@H]2CCCO2)c(C)n1 ZINC000256050085 172170221 /nfs/dbraw/zinc/17/02/21/172170221.db2.gz COSVHJZVSCUJJC-LBPRGKRZSA-N 0 3 223.320 1.480 40 0 BDABHN CCn1ncc(C)c1CNC[C@H]1CCCO1 ZINC000256049708 172254191 /nfs/dbraw/zinc/25/41/91/172254191.db2.gz BBJMLVCNPRHKKH-LLVKDONJSA-N 0 3 223.320 1.480 40 0 BDABHN CCn1ncc(C)c1CNCCCCO ZINC000256050210 172254626 /nfs/dbraw/zinc/25/46/26/172254626.db2.gz DELSOFCZXLKQLT-UHFFFAOYSA-N 0 3 211.309 1.074 40 0 BDABHN CN1CCC2(CC1)CNC(=O)c1ccccc1O2 ZINC000019588442 173001735 /nfs/dbraw/zinc/00/17/35/173001735.db2.gz PTPBBURYWFMTKP-UHFFFAOYSA-N 0 3 246.310 1.273 40 0 BDABHN CN1CCC[C@@H]1c1cncc(-n2ccnc2)n1 ZINC000257312721 173035859 /nfs/dbraw/zinc/03/58/59/173035859.db2.gz UPGQRBODTWHSLA-LLVKDONJSA-N 0 3 229.287 1.429 40 0 BDABHN CN1CCC[C@H](Oc2ncccc2N)C1 ZINC000217514780 173046710 /nfs/dbraw/zinc/04/67/10/173046710.db2.gz UQGLMMVVJNNQGB-VIFPVBQESA-N 0 3 207.277 1.137 40 0 BDABHN CN1CCc2nc(NC[C@H]3CCCO3)ncc2C1 ZINC000049474151 173175056 /nfs/dbraw/zinc/17/50/56/173175056.db2.gz JQZOVODKUHLQKM-LLVKDONJSA-N 0 3 248.330 1.055 40 0 BDABHN CN1C[C@H](CO)[C@H](c2cccc(F)c2)C1 ZINC000217672530 173192213 /nfs/dbraw/zinc/19/22/13/173192213.db2.gz PMTYDJRHJNLFNW-PWSUYJOCSA-N 0 3 209.264 1.463 40 0 BDABHN CNCC(=O)N1CCCC[C@H]1c1nccc(C)n1 ZINC000072383408 173326146 /nfs/dbraw/zinc/32/61/46/173326146.db2.gz RGOAKWVHNHHOAO-NSHDSACASA-N 0 3 248.330 1.058 40 0 BDABHN CNCc1cc2cccc3c2n(c1=O)[C@@H](C)C3 ZINC000036644001 173387715 /nfs/dbraw/zinc/38/77/15/173387715.db2.gz IXAGTAMVYLXFDV-VIFPVBQESA-N 0 3 228.295 1.838 40 0 BDABHN COc1ccccc1CN(C(=O)CN)C(C)C ZINC000032090036 175324482 /nfs/dbraw/zinc/32/44/82/175324482.db2.gz SZJLIWHWJCENTE-UHFFFAOYSA-N 0 3 236.315 1.391 40 0 BDABHN C[C@H]1CCC[C@@H](C(=O)N2CCCCCC2)N1 ZINC000019425427 177113123 /nfs/dbraw/zinc/11/31/23/177113123.db2.gz PTALNMZSELWVIG-RYUDHWBXSA-N 0 3 224.348 1.920 40 0 BDABHN CO[C@]12COC(=O)[C@H]1CN(Cc1ccccc1)C2 ZINC000066055331 636068151 /nfs/dbraw/zinc/06/81/51/636068151.db2.gz HOJNYORDDSEUCZ-TZMCWYRMSA-N 0 3 247.294 1.060 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1ccsc1 ZINC000063154675 187324558 /nfs/dbraw/zinc/32/45/58/187324558.db2.gz LGRKXHSLJGBOMC-VIFPVBQESA-N 0 3 212.318 1.348 40 0 BDABHN Cc1cc(N(C)C)cc([C@@H]2CCN(C)C2)n1 ZINC000072386357 178095400 /nfs/dbraw/zinc/09/54/00/178095400.db2.gz ZGYUSKAEGQDCLW-LLVKDONJSA-N 0 3 219.332 1.875 40 0 BDABHN Cc1ccc(-n2cnc(CN)c2)c(C)c1 ZINC000082531495 178347748 /nfs/dbraw/zinc/34/77/48/178347748.db2.gz QOERSXYBWQNVJD-UHFFFAOYSA-N 0 3 201.273 1.948 40 0 BDABHN CC1([C@H](N)Cc2c[nH]c3ccccc23)OCCO1 ZINC000001681051 342708664 /nfs/dbraw/zinc/70/86/64/342708664.db2.gz LIIUBAAOXQOUJT-CYBMUJFWSA-N 0 3 246.310 1.801 40 0 BDABHN CCOc1ccc(CNC(C)(C)CO)cc1 ZINC000008324059 342797583 /nfs/dbraw/zinc/79/75/83/342797583.db2.gz NVGHESRFPKSWOK-UHFFFAOYSA-N 0 3 223.316 1.946 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccco1 ZINC000217671118 398322597 /nfs/dbraw/zinc/32/25/97/398322597.db2.gz ZBOTWDDBFUHQSN-IUCAKERBSA-N 0 3 209.245 1.098 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1F ZINC000217668093 398322827 /nfs/dbraw/zinc/32/28/27/398322827.db2.gz VWHZWDWGOAOBKG-MNOVXSKESA-N 0 3 237.274 1.644 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1ccccc1F ZINC000036134925 343302882 /nfs/dbraw/zinc/30/28/82/343302882.db2.gz JCRVLLLMZITGPI-QMMMGPOBSA-N 0 3 210.252 1.131 40 0 BDABHN Cc1cccc(CN(C(=O)[C@H](C)N)C2CC2)c1 ZINC000037807757 343312645 /nfs/dbraw/zinc/31/26/45/343312645.db2.gz GCKPTNLIRVKOGR-NSHDSACASA-N 0 3 232.327 1.833 40 0 BDABHN CC(C)N(C)C[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000079419749 187263353 /nfs/dbraw/zinc/26/33/53/187263353.db2.gz BWKSUZHXOCUDIW-NSHDSACASA-N 0 3 228.336 1.123 40 0 BDABHN CC(C)N(C)C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079419749 187263354 /nfs/dbraw/zinc/26/33/54/187263354.db2.gz BWKSUZHXOCUDIW-NSHDSACASA-N 0 3 228.336 1.123 40 0 BDABHN CC(C)[N@@H+](CC(=O)[O-])CC1CCN(C)CC1 ZINC000083318589 187267257 /nfs/dbraw/zinc/26/72/57/187267257.db2.gz PPZORSZZOSIHNS-UHFFFAOYSA-N 0 3 228.336 1.123 40 0 BDABHN CC(C)[N@H+](CC(=O)[O-])CC1CCN(C)CC1 ZINC000083318589 187267259 /nfs/dbraw/zinc/26/72/59/187267259.db2.gz PPZORSZZOSIHNS-UHFFFAOYSA-N 0 3 228.336 1.123 40 0 BDABHN CN1CCC=C(C(=O)N2CCCCC2)C1 ZINC000067340259 187274293 /nfs/dbraw/zinc/27/42/93/187274293.db2.gz WJLRUBDCDUZSHM-UHFFFAOYSA-N 0 3 208.305 1.261 40 0 BDABHN COc1ccc([C@H](N)c2n[nH]c(C)n2)cc1OC ZINC000095533785 187288020 /nfs/dbraw/zinc/28/80/20/187288020.db2.gz SWJLCZWUWUCROO-NSHDSACASA-N 0 3 248.286 1.178 40 0 BDABHN COc1ccc([C@@]2(C)CC(CN)=NO2)cc1 ZINC000222551248 187319446 /nfs/dbraw/zinc/31/94/46/187319446.db2.gz ZTGJYRPVLBEVIT-GFCCVEGCSA-N 0 3 220.272 1.645 40 0 BDABHN Cc1cccc2c1S(=O)(=O)CC[C@H]2N ZINC000037665952 179222225 /nfs/dbraw/zinc/22/22/25/179222225.db2.gz MRMRUQSFIPICFN-SECBINFHSA-N 0 3 211.286 1.172 40 0 BDABHN CN1CCC(Nc2ccnc(Cl)n2)CC1 ZINC000038579697 348714116 /nfs/dbraw/zinc/71/41/16/348714116.db2.gz GYVOTRXLWKYRBN-UHFFFAOYSA-N 0 3 226.711 1.636 40 0 BDABHN Cc1nc([C@H]2CCCN(C)C2)cc(N(C)C)n1 ZINC000072359937 180056315 /nfs/dbraw/zinc/05/63/15/180056315.db2.gz XAEUGDBPJNTPAQ-NSHDSACASA-N 0 3 234.347 1.660 40 0 BDABHN CC(C)N1CC[C@@H](CO)N(C)c2ncccc2C1 ZINC000225492952 188009795 /nfs/dbraw/zinc/00/97/95/188009795.db2.gz KEZURXRXESIDMO-ZDUSSCGKSA-N 0 3 249.358 1.493 40 0 biogenic,in-vitro BDABHN O=C1C[C@]2(CN1)CCCCN2CC1CC1 ZINC000306141608 188045845 /nfs/dbraw/zinc/04/58/45/188045845.db2.gz WCAQEUUVJFNFQU-LBPRGKRZSA-N 0 3 208.305 1.141 40 0 BDABHN CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000019479144 356513258 /nfs/dbraw/zinc/51/32/58/356513258.db2.gz QYFKHMNKZMJIHM-GMTAPVOTSA-N 0 3 212.337 1.618 40 0 BDABHN O=C1CCC(=O)N1[C@H]1CCCN2CCCC[C@@H]12 ZINC000005382569 360486593 /nfs/dbraw/zinc/48/65/93/360486593.db2.gz UJZWYHABZLDLFD-QWRGUYRKSA-N 0 3 236.315 1.152 40 0 biogenic,in-vitro BDABHN NCC(=O)N(Cc1ccc(F)cc1)C1CC1 ZINC000032014165 181347802 /nfs/dbraw/zinc/34/78/02/181347802.db2.gz MKTNWILNFFNLDK-UHFFFAOYSA-N 0 3 222.263 1.275 40 0 BDABHN NCC1=N[C@H](N)c2c3c(sc2N1)CCCC3 ZINC000020018497 181363948 /nfs/dbraw/zinc/36/39/48/181363948.db2.gz IZBCIPAUZYHODG-JTQLQIEISA-N 0 3 236.344 1.367 40 0 BDABHN c1ncc(CN2CCC[C@H](c3cnccn3)C2)[nH]1 ZINC000205678819 368357269 /nfs/dbraw/zinc/35/72/69/368357269.db2.gz VPZQEDYAPSVADA-NSHDSACASA-N 0 3 243.314 1.579 40 0 BDABHN C[C@](O)(C1CCCCC1)[C@@H]1CNCCO1 ZINC000242575020 259545009 /nfs/dbraw/zinc/54/50/09/259545009.db2.gz NOVWYCUQKFQOHT-RYUDHWBXSA-N 0 3 213.321 1.306 40 0 BDABHN O=C(N[C@@H]1CNC[C@@H]1F)OCc1ccccc1 ZINC000083317141 182315114 /nfs/dbraw/zinc/31/51/14/182315114.db2.gz KZWUUEWPRQZDNF-WDEREUQCSA-N 0 3 238.262 1.223 40 0 BDABHN OCCCCNCc1ccnn1C(F)F ZINC000256054828 183052254 /nfs/dbraw/zinc/05/22/54/183052254.db2.gz XZFRUKOTBXOUIP-UHFFFAOYSA-N 0 3 219.235 1.140 40 0 BDABHN CCCCc1nsc(N2CCNCC2)n1 ZINC000216641920 169032038 /nfs/dbraw/zinc/03/20/38/169032038.db2.gz LALQZRSWETUUQY-UHFFFAOYSA-N 0 3 226.349 1.290 40 0 BDABHN c1c2c(cc3c1OCCCO3)CNCC2 ZINC000017043791 183321866 /nfs/dbraw/zinc/32/18/66/183321866.db2.gz WXZVSVQPZPDCHX-UHFFFAOYSA-N 0 3 205.257 1.494 40 0 BDABHN CN(C)CC(CN(C)C)C(=O)C1CCCCC1 ZINC000001607752 383912742 /nfs/dbraw/zinc/91/27/42/383912742.db2.gz PVCUILYNZQXZAR-UHFFFAOYSA-N 0 3 240.391 1.875 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1ccccc1F ZINC000036134908 383882571 /nfs/dbraw/zinc/88/25/71/383882571.db2.gz BJZRSACLAXBWJB-LBPRGKRZSA-N 0 3 238.306 1.767 40 0 BDABHN NC[C@H](c1cccnc1)N1CCCCCC1 ZINC000022171653 383991197 /nfs/dbraw/zinc/99/11/97/383991197.db2.gz UAAPPVMYDVRVQA-CYBMUJFWSA-N 0 3 219.332 1.957 40 0 BDABHN CC(C)[N@@H+]1CCC[C@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000072356958 384209764 /nfs/dbraw/zinc/20/97/64/384209764.db2.gz BIMVLZNNAPAPBS-VIFPVBQESA-N 0 3 236.319 1.352 40 0 BDABHN CC(C)[N@H+]1CCC[C@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000072356958 384209768 /nfs/dbraw/zinc/20/97/68/384209768.db2.gz BIMVLZNNAPAPBS-VIFPVBQESA-N 0 3 236.319 1.352 40 0 BDABHN CNc1cc(C2CCN(C)CC2)nc(C)n1 ZINC000072350701 384211811 /nfs/dbraw/zinc/21/18/11/384211811.db2.gz MNUMBBCTWCSIGV-UHFFFAOYSA-N 0 3 220.320 1.636 40 0 BDABHN CC(C)[C@H](N)c1nc2cnccc2n1C ZINC000084132263 384225807 /nfs/dbraw/zinc/22/58/07/384225807.db2.gz UHPIGYAHGAVAFK-JTQLQIEISA-N 0 3 204.277 1.624 40 0 BDABHN CCN(CC)C(=O)CC1CCN(C)CC1 ZINC000074920964 384312318 /nfs/dbraw/zinc/31/23/18/384312318.db2.gz RMAZAGCGEQKIDT-UHFFFAOYSA-N 0 3 212.337 1.587 40 0 BDABHN CC(C)(C)OC(=O)N1Cc2ncccc2[C@H](N)C1 ZINC000097463352 384525720 /nfs/dbraw/zinc/52/57/20/384525720.db2.gz HWFQJVDKHIDJJT-SNVBAGLBSA-N 0 3 249.314 1.832 40 0 BDABHN NC[C@@H](c1cccc(F)c1)N1CCCC1 ZINC000019259837 384661752 /nfs/dbraw/zinc/66/17/52/384661752.db2.gz GDHHNWNPIHRNHF-LBPRGKRZSA-N 0 3 208.280 1.921 40 0 BDABHN CCN(CC)CCNCc1c(C)cnn1C ZINC000256052119 384874974 /nfs/dbraw/zinc/87/49/74/384874974.db2.gz LZJVXKQSSCNGNW-UHFFFAOYSA-N 0 3 224.352 1.160 40 0 BDABHN CC[C@@H](CO)NCc1cccc(C)c1OC ZINC000095094800 384961611 /nfs/dbraw/zinc/96/16/11/384961611.db2.gz RYXROMRZKWYKOC-LBPRGKRZSA-N 0 3 223.316 1.864 40 0 BDABHN CCOc1c(C)cccc1CNCCCO ZINC000095094842 384964109 /nfs/dbraw/zinc/96/41/09/384964109.db2.gz DJTRVQSQVJDWOS-UHFFFAOYSA-N 0 3 223.316 1.866 40 0 BDABHN CN1CCC[C@@H]1c1ccc(N2CCOCC2)nc1 ZINC000072216147 385095251 /nfs/dbraw/zinc/09/52/51/385095251.db2.gz RANFLFIXFQBPPO-CYBMUJFWSA-N 0 3 247.342 1.685 40 0 BDABHN C[C@H](N)c1nc2cnccc2n1CC1CC1 ZINC000096510509 385250744 /nfs/dbraw/zinc/25/07/44/385250744.db2.gz SZWQIKMZXHZTEK-QMMMGPOBSA-N 0 3 216.288 1.861 40 0 BDABHN CCN(CC)CCn1cccc(C=O)c1=O ZINC000095098133 385486478 /nfs/dbraw/zinc/48/64/78/385486478.db2.gz XSABPTXSXYAZHO-UHFFFAOYSA-N 0 3 222.288 1.003 40 0 BDABHN O=C(/C=C/c1ccccc1)N1CCCNCC1 ZINC000019510598 385513820 /nfs/dbraw/zinc/51/38/20/385513820.db2.gz VUGSYNRZGNEQFS-BQYQJAHWSA-N 0 3 230.311 1.522 40 0 BDABHN CCSc1ncc(CN[C@@H](CC)CO)cn1 ZINC000062717290 385711909 /nfs/dbraw/zinc/71/19/09/385711909.db2.gz FEXQRJLPQBHODN-JTQLQIEISA-N 0 3 241.360 1.449 40 0 BDABHN c1csc(CNC[C@H]2CCc3nccn32)n1 ZINC000306144403 385991594 /nfs/dbraw/zinc/99/15/94/385991594.db2.gz ZEHZGZIBEODUOY-SECBINFHSA-N 0 3 234.328 1.617 40 0 BDABHN N[C@@H]1CCC(=O)N[C@H]1c1ccccc1F ZINC000057495243 385932512 /nfs/dbraw/zinc/93/25/12/385932512.db2.gz BPPKTRSYPZQENX-KOLCDFICSA-N 0 3 208.236 1.104 40 0 BDABHN COC(=O)c1ccc2c(c1)OC[C@]21CCN1 ZINC000306145385 385993990 /nfs/dbraw/zinc/99/39/90/385993990.db2.gz CYYFHJYIWMGNOY-GFCCVEGCSA-N 0 3 219.240 1.054 40 0 BDABHN NCc1ccc(C[C@H]2CNC(=O)OC2)s1 ZINC000218692160 386408754 /nfs/dbraw/zinc/40/87/54/386408754.db2.gz MTNYMQARKRPCGG-ZETCQYMHSA-N 0 3 226.301 1.105 40 0 BDABHN NC[C@@H](c1ccccn1)N1CCCCCC1 ZINC000019395042 386958976 /nfs/dbraw/zinc/95/89/76/386958976.db2.gz LQKHGGQOGXXYGW-ZDUSSCGKSA-N 0 3 219.332 1.957 40 0 BDABHN CCn1cc(-c2noc([C@@H]3CCCN3)n2)c(C)n1 ZINC000575410857 387011496 /nfs/dbraw/zinc/01/14/96/387011496.db2.gz NMWOXDYHUJQHKR-JTQLQIEISA-N 0 3 247.302 1.686 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1cccs1 ZINC000242575127 387674561 /nfs/dbraw/zinc/67/45/61/387674561.db2.gz NSVKEPSAPPWVRX-RKDXNWHRSA-N 0 3 225.313 1.566 40 0 BDABHN CCN(CC)CCNCc1cnn(CC)c1 ZINC000050539413 387847262 /nfs/dbraw/zinc/84/72/62/387847262.db2.gz WUHSXHFSSXHIGA-UHFFFAOYSA-N 0 3 224.352 1.334 40 0 BDABHN NCCS(=O)(=O)c1ccc2ccccc2c1 ZINC000006886228 388528236 /nfs/dbraw/zinc/52/82/36/388528236.db2.gz RKBKNRADSKGEAB-UHFFFAOYSA-N 0 3 235.308 1.572 40 0 BDABHN COc1ccc(CN2CCC(CO)CC2)cc1 ZINC000066057172 388680849 /nfs/dbraw/zinc/68/08/49/388680849.db2.gz RSKZUPMDQJMMDB-UHFFFAOYSA-N 0 3 235.327 1.900 40 0 BDABHN CCNc1ncc(CNC[C@H]2CCCO2)cn1 ZINC000062717528 388655624 /nfs/dbraw/zinc/65/56/24/388655624.db2.gz KPHCHHXWPWOLAO-LLVKDONJSA-N 0 3 236.319 1.177 40 0 BDABHN CCNc1ncc(CNCCCCCO)cn1 ZINC000062717576 388655648 /nfs/dbraw/zinc/65/56/48/388655648.db2.gz JCVRPEADKSOILZ-UHFFFAOYSA-N 0 3 238.335 1.161 40 0 BDABHN N[C@@H](c1nc([C@@H]2CCCO2)n[nH]1)c1ccccc1 ZINC000095533461 388777846 /nfs/dbraw/zinc/77/78/46/388777846.db2.gz VZYLEESQEWWUKU-WDEREUQCSA-N 0 3 244.298 1.704 40 0 BDABHN CC(C)Oc1cccc(N2CCNCC2)c1 ZINC000019688509 132326304 /nfs/dbraw/zinc/32/63/04/132326304.db2.gz FXQBSUBCXFCTEA-UHFFFAOYSA-N 0 3 220.316 1.883 40 0 BDABHN C[C@H]1CN(c2ccc(Cl)cn2)CCN1 ZINC000052783326 132362338 /nfs/dbraw/zinc/36/23/38/132362338.db2.gz QOECGVDYZAXYTF-QMMMGPOBSA-N 0 3 211.696 1.533 40 0 BDABHN CCCCc1nc(C)cc(N2CCNCC2)n1 ZINC000008731078 132319223 /nfs/dbraw/zinc/31/92/23/132319223.db2.gz XJHGQWBGWHPOKB-UHFFFAOYSA-N 0 3 234.347 1.537 40 0 BDABHN CCn1cc2c(n1)nc(N1CCNCC1)cc2C ZINC000012398910 132321371 /nfs/dbraw/zinc/32/13/71/132321371.db2.gz UYLQONKBNBUEBU-UHFFFAOYSA-N 0 3 245.330 1.169 40 0 BDABHN CC(C)Nc1cccnc1N1CCNCC1 ZINC000021992775 132332468 /nfs/dbraw/zinc/33/24/68/132332468.db2.gz COALJHRGWIXLFP-UHFFFAOYSA-N 0 3 220.320 1.312 40 0 BDABHN COC(=O)c1cccc(N2CCN[C@H](C)C2)c1 ZINC000039952494 132347073 /nfs/dbraw/zinc/34/70/73/132347073.db2.gz BTZCQJSKLLSXLC-SNVBAGLBSA-N 0 3 234.299 1.271 40 0 BDABHN CCNc1ncc(CNCCCOCC)cn1 ZINC000062717530 398055911 /nfs/dbraw/zinc/05/59/11/398055911.db2.gz CRXCHURSMIPQIQ-UHFFFAOYSA-N 0 3 238.335 1.425 40 0 BDABHN CC(C)CN(Cc1cc(N)nn1C)CC(C)C ZINC000408715265 410715606 /nfs/dbraw/zinc/71/56/06/410715606.db2.gz AIZBSDDPMHZXIL-UHFFFAOYSA-N 0 3 238.379 2.116 40 0 BDABHN CCNc1nc(NCC)nc(NC(C)C)n1 ZINC000002011064 170176858 /nfs/dbraw/zinc/17/68/58/170176858.db2.gz ANCXQLFAWHZRLK-UHFFFAOYSA-N 0 3 224.312 1.556 40 0 BDABHN CCOC(=O)CC1C(=O)Oc2ccc(O)cc21 ZINC000104147268 170233867 /nfs/dbraw/zinc/23/38/67/170233867.db2.gz KGRUMPKMFFIJIQ-SECBINFHSA-N 0 3 236.223 1.348 40 0 BDABHN CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000034689302 171393932 /nfs/dbraw/zinc/39/39/32/171393932.db2.gz QYFKHMNKZMJIHM-DCAQKATOSA-N 0 3 212.337 1.618 40 0 BDABHN CCn1ncc(C)c1CNCCCOC ZINC000256050863 172253908 /nfs/dbraw/zinc/25/39/08/172253908.db2.gz GUMATQSQWKLJGQ-UHFFFAOYSA-N 0 3 211.309 1.338 40 0 BDABHN CCn1nccc1CNC[C@H]1CCCO1 ZINC000096033643 172270634 /nfs/dbraw/zinc/27/06/34/172270634.db2.gz UKIFPNXSFNONRS-LLVKDONJSA-N 0 3 209.293 1.172 40 0 BDABHN CN1CCC([C@H](C(N)=O)c2ccccc2)CC1 ZINC000352067572 173000336 /nfs/dbraw/zinc/00/03/36/173000336.db2.gz CYXZAUNTWNCHAB-CYBMUJFWSA-N 0 3 232.327 1.597 40 0 BDABHN CN1CCC[C@@H](Oc2ccncc2N)C1 ZINC000096526674 173022556 /nfs/dbraw/zinc/02/25/56/173022556.db2.gz DALQVUQLIZHRTO-SECBINFHSA-N 0 3 207.277 1.137 40 0 BDABHN CN(C)c1cc(C[C@H]2CCCN(C)C2)ncn1 ZINC000072381288 173040370 /nfs/dbraw/zinc/04/03/70/173040370.db2.gz BGOROEKWRGCGHK-LLVKDONJSA-N 0 3 234.347 1.427 40 0 BDABHN CN(C)c1cccc([C@H]2CCCN(C)C2)n1 ZINC000072381281 173047391 /nfs/dbraw/zinc/04/73/91/173047391.db2.gz YONCOEFAOFFNFI-NSHDSACASA-N 0 3 219.332 1.957 40 0 BDABHN CN1C[C@@H](c2cccc(F)c2)[C@H](CO)C1 ZINC000217672449 173182636 /nfs/dbraw/zinc/18/26/36/173182636.db2.gz PMTYDJRHJNLFNW-JQWIXIFHSA-N 0 3 209.264 1.463 40 0 BDABHN CN1C[C@@H](c2ccccc2Cl)[C@H](CO)C1 ZINC000217672641 173183161 /nfs/dbraw/zinc/18/31/61/173183161.db2.gz DDZZQUCYKMUZND-GXSJLCMTSA-N 0 3 225.719 1.978 40 0 BDABHN COCCCNCc1cnn(C(C)C)c1C ZINC000256049870 174248258 /nfs/dbraw/zinc/24/82/58/174248258.db2.gz BUTIGMFPKYKKEC-UHFFFAOYSA-N 0 3 225.336 1.899 40 0 BDABHN COCCN1CCC[C@H](c2cc[nH]n2)C1 ZINC000072357043 174308489 /nfs/dbraw/zinc/30/84/89/174308489.db2.gz ONRMONHXZDWTEG-JTQLQIEISA-N 0 3 209.293 1.236 40 0 BDABHN COCCN1CC[C@@H](c2ccnc(C)n2)C1 ZINC000072381564 174312627 /nfs/dbraw/zinc/31/26/27/174312627.db2.gz SXCZHZHWVFXRCT-LLVKDONJSA-N 0 3 221.304 1.221 40 0 BDABHN COCCN1CCc2cc(N)ccc2C1 ZINC000117624976 174316411 /nfs/dbraw/zinc/31/64/11/174316411.db2.gz MNNGZDYGFVCNND-UHFFFAOYSA-N 0 3 206.289 1.273 40 0 BDABHN COCCNCc1cnn(C(C)C)c1C ZINC000080073399 174336249 /nfs/dbraw/zinc/33/62/49/174336249.db2.gz QLDBUAVRTHZQGJ-UHFFFAOYSA-N 0 3 211.309 1.508 40 0 BDABHN COc1cccc(C2=NO[C@H](CN)C2)c1 ZINC000069978244 175249142 /nfs/dbraw/zinc/24/91/42/175249142.db2.gz VCPHYLSDEUZPGZ-JTQLQIEISA-N 0 3 206.245 1.147 40 0 BDABHN COc1cccc(CN(C)C(=O)[C@H](C)N)c1 ZINC000037797891 175253650 /nfs/dbraw/zinc/25/36/50/175253650.db2.gz ZHRFYVVJFGTZGM-VIFPVBQESA-N 0 3 222.288 1.001 40 0 BDABHN COc1cccc(Cn2cnc(CN)c2)c1 ZINC000071520056 175273132 /nfs/dbraw/zinc/27/31/32/175273132.db2.gz MAZTUQGTSQPHPU-UHFFFAOYSA-N 0 3 217.272 1.399 40 0 BDABHN COc1ccccc1CN1CC[C@H](O)C1 ZINC000038538711 175327683 /nfs/dbraw/zinc/32/76/83/175327683.db2.gz IXGUDVWQYVCUHK-NSHDSACASA-N 0 3 207.273 1.262 40 0 BDABHN C[C@H]1CCC[C@H](C)N1C(=O)CNC1CC1 ZINC000037395124 177130058 /nfs/dbraw/zinc/13/00/58/177130058.db2.gz OXJYYZCBPIFBGU-UWVGGRQHSA-N 0 3 210.321 1.528 40 0 BDABHN O=c1[n-]c([C@H]2CCC[NH2+]2)nc2ncccc12 ZINC000253536215 324191903 /nfs/dbraw/zinc/19/19/03/324191903.db2.gz LBHHSJFEENNYPZ-MRVPVSSYSA-N 0 3 216.244 1.155 40 0 BDABHN OCC1(CN2CCc3ccsc3C2)COC1 ZINC000132718996 325240700 /nfs/dbraw/zinc/24/07/00/325240700.db2.gz PMKLQJSVVMBTFP-UHFFFAOYSA-N 0 3 239.340 1.115 40 0 BDABHN COc1ccc2nc(N(C)N)c(C)cc2c1 ZINC000199546824 525668020 /nfs/dbraw/zinc/66/80/20/525668020.db2.gz IANNBYULAMUYNI-UHFFFAOYSA-N 0 3 217.272 1.862 40 0 BDABHN Cn1cc(Cc2cccc(F)c2)nc1N ZINC000199550853 527236813 /nfs/dbraw/zinc/23/68/13/527236813.db2.gz PERFIUDXZCFHFD-UHFFFAOYSA-N 0 3 205.236 1.732 40 0 BDABHN Cc1cc([C@H]2CCCCN2)nc2nccn21 ZINC000257237797 178264143 /nfs/dbraw/zinc/26/41/43/178264143.db2.gz HIFMSTIGOPJPIH-SNVBAGLBSA-N 0 3 216.288 1.852 40 0 BDABHN CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000034689303 342726781 /nfs/dbraw/zinc/72/67/81/342726781.db2.gz QYFKHMNKZMJIHM-HBNTYKKESA-N 0 3 212.337 1.618 40 0 BDABHN CCOc1cccc(CNC[C@H](C)O)c1 ZINC000008325237 342797840 /nfs/dbraw/zinc/79/78/40/342797840.db2.gz BJNSAXOVNYADGF-JTQLQIEISA-N 0 3 209.289 1.556 40 0 BDABHN CCOc1ccc(CNC[C@H](C)O)cc1OC ZINC000008324708 342797974 /nfs/dbraw/zinc/79/79/74/342797974.db2.gz RNDLIFQSKMQGAG-JTQLQIEISA-N 0 3 239.315 1.564 40 0 BDABHN CCOC[C@H]1CN(CC2CC2)Cc2cn(C)nc21 ZINC000096059849 398312367 /nfs/dbraw/zinc/31/23/67/398312367.db2.gz DBQLZFFUHHPVPM-CYBMUJFWSA-N 0 3 249.358 1.766 40 0 BDABHN Cc1ccc2c(c1)[C@@H](N)CCS2(=O)=O ZINC000020437189 342985286 /nfs/dbraw/zinc/98/52/86/342985286.db2.gz CWXNWXDUTHQXFJ-VIFPVBQESA-N 0 3 211.286 1.172 40 0 BDABHN C[C@H](N)C(=O)N(Cc1cccc(F)c1)C1CC1 ZINC000037807699 343312662 /nfs/dbraw/zinc/31/26/62/343312662.db2.gz XBPREMHXIWWADM-VIFPVBQESA-N 0 3 236.290 1.664 40 0 BDABHN CCN(Cc1cccc(OC)c1)C(=O)CN ZINC000076611190 343366770 /nfs/dbraw/zinc/36/67/70/343366770.db2.gz BFAPAMLXPYKNDL-UHFFFAOYSA-N 0 3 222.288 1.002 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1cnc(Cl)s1 ZINC000079422129 187263492 /nfs/dbraw/zinc/26/34/92/187263492.db2.gz KJFBYBMQPYFGMH-ZETCQYMHSA-N 0 3 247.751 1.396 40 0 BDABHN COc1c[nH]c(CN2CCCCCC2)cc1=O ZINC000062716008 343744305 /nfs/dbraw/zinc/74/43/05/343744305.db2.gz JTOOWAPCXLLSAO-UHFFFAOYSA-N 0 3 236.315 1.760 40 0 BDABHN CC(C)CN1CCC(=O)Nc2cnccc21 ZINC000096510699 343756581 /nfs/dbraw/zinc/75/65/81/343756581.db2.gz RBSRRHHAYYGQLV-UHFFFAOYSA-N 0 3 219.288 1.886 40 0 BDABHN Cc1ccc(CN2CC[C@H](O)C2)cc1C ZINC000038538878 343783467 /nfs/dbraw/zinc/78/34/67/343783467.db2.gz ZYXHHHMIXGLBHF-ZDUSSCGKSA-N 0 3 205.301 1.870 40 0 BDABHN Cc1ncc(CO)c(C[NH+]2CCCCC2)c1[O-] ZINC000409422241 343812850 /nfs/dbraw/zinc/81/28/50/343812850.db2.gz DABYIJBDRRYAOZ-UHFFFAOYSA-N 0 3 236.315 1.574 40 0 BDABHN NCc1cncn1Cc1cc(F)cc(F)c1 ZINC000409423015 343814249 /nfs/dbraw/zinc/81/42/49/343814249.db2.gz NSLCATHKOZTWRI-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN Cc1nn(C)cc1CN1CC[C@@H](c2cc[nH]n2)C1 ZINC000072383360 187276689 /nfs/dbraw/zinc/27/66/89/187276689.db2.gz SEFPCQQQNSYGLB-LLVKDONJSA-N 0 3 245.330 1.441 40 0 BDABHN C[C@@](N)(CO)c1ccccc1Br ZINC000038124540 344083998 /nfs/dbraw/zinc/08/39/98/344083998.db2.gz HYMVIYDMZAFEPS-SECBINFHSA-N 0 3 230.105 1.615 40 0 BDABHN CC(C)[C@H]([NH3+])c1nnc([C@@H]2CCCO2)[n-]1 ZINC000095534778 187288003 /nfs/dbraw/zinc/28/80/03/187288003.db2.gz FBOLPPDWEIHMRR-YUMQZZPRSA-N 0 3 210.281 1.312 40 0 BDABHN CC(C)[C@H]([NH3+])c1nc([C@@H]2CCCO2)n[n-]1 ZINC000095534778 187288004 /nfs/dbraw/zinc/28/80/04/187288004.db2.gz FBOLPPDWEIHMRR-YUMQZZPRSA-N 0 3 210.281 1.312 40 0 BDABHN COc1ccc([C@H]2CC(N)=NN2C)cc1OC ZINC000222549020 187320148 /nfs/dbraw/zinc/32/01/48/187320148.db2.gz YXHRLDMHQXKGJO-SECBINFHSA-N 0 3 235.287 1.353 40 0 BDABHN CC(C)(C)NC(=S)NCCN1CCCCC1 ZINC000201948020 347950384 /nfs/dbraw/zinc/95/03/84/347950384.db2.gz LJRJNRGRNQPTRK-UHFFFAOYSA-N 0 3 243.420 1.735 40 0 BDABHN Fc1ccccc1[C@H]1NCC[C@H]2N=CN[C@@H]21 ZINC000012375426 181016005 /nfs/dbraw/zinc/01/60/05/181016005.db2.gz CUGLGYBRHHCWRK-UTUOFQBUSA-N 0 3 219.263 1.229 40 0 BDABHN Fc1cccnc1O[C@H]1CC[C@@H]2NCCO[C@H]21 ZINC000306140092 181016683 /nfs/dbraw/zinc/01/66/83/181016683.db2.gz UJRZJGRLWDOPRX-GARJFASQSA-N 0 3 238.262 1.119 40 0 BDABHN NC(=O)[C@@H](N)CC12CC3CC(CC(C3)C1)C2 ZINC000001643440 181264952 /nfs/dbraw/zinc/26/49/52/181264952.db2.gz GIFUIGLMTVCHRC-ZQMDXNIRSA-N 0 3 222.332 1.406 40 0 BDABHN N[C@@H]1c2cc(Br)ccc2C[C@H]1O ZINC000039941415 491110707 /nfs/dbraw/zinc/11/07/07/491110707.db2.gz BCTITPKCHCGPPC-RKDXNWHRSA-N 0 3 228.089 1.366 40 0 BDABHN NCC(=O)NCc1ccc(Cl)cc1Cl ZINC000057521308 181353294 /nfs/dbraw/zinc/35/32/94/181353294.db2.gz PWRFTEXZYDQTLB-UHFFFAOYSA-N 0 3 233.098 1.568 40 0 BDABHN NCC(=O)NCc1ccccc1Br ZINC000042419479 181354609 /nfs/dbraw/zinc/35/46/09/181354609.db2.gz XVYZDVUWMQPVRE-UHFFFAOYSA-N 0 3 243.104 1.024 40 0 BDABHN c1ncc(CN2CCC[C@@H](c3cnccn3)C2)[nH]1 ZINC000205678805 368356099 /nfs/dbraw/zinc/35/60/99/368356099.db2.gz VPZQEDYAPSVADA-LLVKDONJSA-N 0 3 243.314 1.579 40 0 BDABHN COC(=O)c1ccc([C@H]2CSCCN2)cc1 ZINC000207428294 368361140 /nfs/dbraw/zinc/36/11/40/368361140.db2.gz VYPADCDJLBYQCO-LLVKDONJSA-N 0 3 237.324 1.851 40 0 BDABHN CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C ZINC000022011480 371511671 /nfs/dbraw/zinc/51/16/71/371511671.db2.gz PDQANZVZHPLKDA-ZJUUUORDSA-N 0 3 228.336 1.994 40 0 BDABHN OCCNCc1cnn(C2CCCC2)c1 ZINC000256054484 183078925 /nfs/dbraw/zinc/07/89/25/183078925.db2.gz WMNGQXCOMIXVHU-UHFFFAOYSA-N 0 3 209.293 1.080 40 0 BDABHN O[C@@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1ccccc1 ZINC000096200042 183199484 /nfs/dbraw/zinc/19/94/84/183199484.db2.gz YGNNPJYPCIQFKX-QLFBSQMISA-N 0 3 247.338 1.453 40 0 BDABHN c1c2c(nnc1OCC1CCC1)CCNC2 ZINC000328579598 183321809 /nfs/dbraw/zinc/32/18/09/183321809.db2.gz QPRFIJVTRPXNGY-UHFFFAOYSA-N 0 3 219.288 1.301 40 0 BDABHN C[C@@H]1Cc2ccc(OCCN(C)C)cc2[C@@H]1O ZINC000001668191 383918459 /nfs/dbraw/zinc/91/84/59/383918459.db2.gz CEOBYMIETDTWSK-QMTHXVAHSA-N 0 3 235.327 1.853 40 0 BDABHN COc1ccc(CN(C(=O)[C@H](C)N)C2CC2)cc1 ZINC000037801557 383889142 /nfs/dbraw/zinc/88/91/42/383889142.db2.gz UPPSMFPFNAIWEO-JTQLQIEISA-N 0 3 248.326 1.533 40 0 BDABHN CN(C)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1 ZINC000005509015 384119160 /nfs/dbraw/zinc/11/91/60/384119160.db2.gz FLMRCMWDPRPBGI-OLZOCXBDSA-N 0 3 232.327 1.468 40 0 BDABHN Cn1c2ccccc2c2[nH]cnc(=NN)c21 ZINC000408712507 384179981 /nfs/dbraw/zinc/17/99/81/384179981.db2.gz YQZNLOXUJQGLBI-UHFFFAOYSA-N 0 3 213.244 1.407 40 0 BDABHN Cc1ccc(C[C@H]2CCCN(CCO)C2)nc1 ZINC000072381361 384217103 /nfs/dbraw/zinc/21/71/03/384217103.db2.gz JYZRDLACBYNHKP-CYBMUJFWSA-N 0 3 234.343 1.637 40 0 BDABHN Cc1ccc(CN2CCC3(CCNC3=O)CC2)o1 ZINC000096046690 384427202 /nfs/dbraw/zinc/42/72/02/384427202.db2.gz HSWHBFYQMNTRJP-UHFFFAOYSA-N 0 3 248.326 1.690 40 0 BDABHN COCc1cncc2c1CCN(CC1CC1)C2 ZINC000096189297 384443176 /nfs/dbraw/zinc/44/31/76/384443176.db2.gz ZKCSHIPCBXGJNN-UHFFFAOYSA-N 0 3 232.327 1.996 40 0 BDABHN c1ccc2c(c1)CCN(NCCN1CCCC1)C2 ZINC000019167162 384509461 /nfs/dbraw/zinc/50/94/61/384509461.db2.gz JTLGQLWDFJJXAM-UHFFFAOYSA-N 0 3 245.370 1.645 40 0 BDABHN O=C(C1C=C2C=CC=C[C@@H]2OC1=O)C(F)(F)F ZINC000100502998 384645716 /nfs/dbraw/zinc/64/57/16/384645716.db2.gz HOESXULNIOQUOK-YUMQZZPRSA-N 0 3 244.168 1.712 40 0 BDABHN CCn1c(=O)c2cnccc2nc1[C@H]1CCCN1 ZINC000242548507 384757642 /nfs/dbraw/zinc/75/76/42/384757642.db2.gz LOZDEDFSSVYBQA-LLVKDONJSA-N 0 3 244.298 1.236 40 0 BDABHN CC[C@H](NC(=O)[C@H](C)N)c1ccccc1 ZINC000051628306 384822440 /nfs/dbraw/zinc/82/24/40/384822440.db2.gz BVPRIMPISJNHNB-ONGXEEELSA-N 0 3 206.289 1.601 40 0 BDABHN COc1c(C)cccc1CNC[C@H](C)O ZINC000095094819 384960586 /nfs/dbraw/zinc/96/05/86/384960586.db2.gz CYJXVHPTBNTPIN-JTQLQIEISA-N 0 3 209.289 1.474 40 0 BDABHN CN(C)c1ncccc1[C@H]1CCCCN1 ZINC000072212669 385079381 /nfs/dbraw/zinc/07/93/81/385079381.db2.gz HCWBSQRLVJOZMV-LLVKDONJSA-N 0 3 205.305 1.962 40 0 BDABHN CCOCCN1CCNC[C@@H]1c1ccccc1 ZINC000059231739 385043521 /nfs/dbraw/zinc/04/35/21/385043521.db2.gz GZQWRZNBODJVHK-CQSZACIVSA-N 0 3 234.343 1.669 40 0 BDABHN NCc1cc(-c2ccccc2)c[nH]c1=O ZINC000072226559 385125651 /nfs/dbraw/zinc/12/56/51/385125651.db2.gz UMRIRNMYRKPANO-UHFFFAOYSA-N 0 3 200.241 1.501 40 0 BDABHN CN(C)[C@H](CN)c1cc(Cl)cs1 ZINC000072220819 385098895 /nfs/dbraw/zinc/09/88/95/385098895.db2.gz FLHHHDFMNIDNPA-SSDOTTSWSA-N 0 3 204.726 1.963 40 0 BDABHN CN1C(=O)C(c2ccccc2)=N[C@@]12CCCNC2 ZINC000096516440 385258317 /nfs/dbraw/zinc/25/83/17/385258317.db2.gz BRZXSLZPJRIPNK-AWEZNQCLSA-N 0 3 243.310 1.027 40 0 BDABHN COc1ccc(Cn2cncc2CN)cc1F ZINC000409424406 385332340 /nfs/dbraw/zinc/33/23/40/385332340.db2.gz ZSFCYAOEJAJVNA-UHFFFAOYSA-N 0 3 235.262 1.538 40 0 BDABHN NNc1cc2c(nn1)-c1ccccc1CCC2 ZINC000054931339 385639545 /nfs/dbraw/zinc/63/95/45/385639545.db2.gz QZIUIFLAIPSBTH-UHFFFAOYSA-N 0 3 226.283 1.918 40 0 BDABHN Cc1cc(-c2cc(C)nc([C@@H]3CCCN3)n2)n[nH]1 ZINC000257327260 385765324 /nfs/dbraw/zinc/76/53/24/385765324.db2.gz XARRJCUQGYBRCU-JTQLQIEISA-N 0 3 243.314 1.908 40 0 BDABHN c1ccc(OC[C@@H]2CCC[C@@]23CNCCO3)nc1 ZINC000306129945 385991343 /nfs/dbraw/zinc/99/13/43/385991343.db2.gz IROSTHSIRJZWMN-GXTWGEPZSA-N 0 3 248.326 1.619 40 0 BDABHN CN1C[C@H](CO)[C@@H](c2ccccc2Cl)C1 ZINC000225609133 386671769 /nfs/dbraw/zinc/67/17/69/386671769.db2.gz DDZZQUCYKMUZND-KOLCDFICSA-N 0 3 225.719 1.978 40 0 BDABHN C[C@H]1CCCN(c2ccncc2CN)C1 ZINC000088114699 386824533 /nfs/dbraw/zinc/82/45/33/386824533.db2.gz UISRPZWNRQHEQU-JTQLQIEISA-N 0 3 205.305 1.777 40 0 BDABHN CC1CCN(c2ccncc2CN)CC1 ZINC000088114624 386826384 /nfs/dbraw/zinc/82/63/84/386826384.db2.gz MQSUWZMTWYTINJ-UHFFFAOYSA-N 0 3 205.305 1.777 40 0 BDABHN CCn1cc(-c2noc([C@H]3CCCN3)n2)c(C)n1 ZINC000575410859 387012042 /nfs/dbraw/zinc/01/20/42/387012042.db2.gz NMWOXDYHUJQHKR-SNVBAGLBSA-N 0 3 247.302 1.686 40 0 BDABHN c1ccc(OC[C@@H]2C[C@H]3NCCO[C@@H]3C2)nc1 ZINC000096250530 387025840 /nfs/dbraw/zinc/02/58/40/387025840.db2.gz IMNVOPBCAIYZKB-IJLUTSLNSA-N 0 3 234.299 1.227 40 0 BDABHN CC[C@H](C)CNC(=O)[C@H](N)CC(C)C ZINC000054473170 134763918 /nfs/dbraw/zinc/76/39/18/134763918.db2.gz SOWWQDYNXSVQGB-VHSXEESVSA-N 0 3 200.326 1.522 40 0 BDABHN CCCn1cc(CNC[C@H]2CCCO2)c(C)n1 ZINC000256052391 387860897 /nfs/dbraw/zinc/86/08/97/387860897.db2.gz NDIFJXAFOZPGQW-CYBMUJFWSA-N 0 3 237.347 1.870 40 0 BDABHN Cc1c(CNCCCCO)cnn1C(C)C ZINC000256055067 387862173 /nfs/dbraw/zinc/86/21/73/387862173.db2.gz YZTPUPVGWSIECH-UHFFFAOYSA-N 0 3 225.336 1.635 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccccc1F ZINC000242688669 388400953 /nfs/dbraw/zinc/40/09/53/388400953.db2.gz VWHZWDWGOAOBKG-WDEREUQCSA-N 0 3 237.274 1.644 40 0 BDABHN Fc1cc(C(F)(F)F)cnc1N1CCNCC1 ZINC000091690757 388671467 /nfs/dbraw/zinc/67/14/67/388671467.db2.gz MUONIPDFCCBLEH-UHFFFAOYSA-N 0 3 249.211 1.649 40 0 BDABHN CCCCNCc1cnc(N2CCCC2)nc1 ZINC000062717792 388655850 /nfs/dbraw/zinc/65/58/50/388655850.db2.gz CYNVTUTUIJOCKN-UHFFFAOYSA-N 0 3 234.347 1.967 40 0 BDABHN CCOC(=O)c1cccc(N2CCNCC2)c1 ZINC000026898357 132333948 /nfs/dbraw/zinc/33/39/48/132333948.db2.gz MFHSHQIHYPPRMQ-UHFFFAOYSA-N 0 3 234.299 1.273 40 0 BDABHN Cc1c(CN)nnn1-c1ccc(F)cc1 ZINC000020391091 397963925 /nfs/dbraw/zinc/96/39/25/397963925.db2.gz PBGCMRLKKMZCCD-UHFFFAOYSA-N 0 3 206.224 1.174 40 0 BDABHN CCCn1nc(C)cc1CNCCCOC ZINC000256049654 398040705 /nfs/dbraw/zinc/04/07/05/398040705.db2.gz AULKWIOFTDFANV-UHFFFAOYSA-N 0 3 225.336 1.728 40 0 BDABHN CCNCc1cnn(CC(F)(F)F)c1 ZINC000054719272 170130611 /nfs/dbraw/zinc/13/06/11/170130611.db2.gz UHDWEJDRQCDRJJ-UHFFFAOYSA-N 0 3 207.199 1.555 40 0 BDABHN CCOC(=O)C1CCC[C@H](C(=O)OCC)C1=O ZINC000001671180 170281478 /nfs/dbraw/zinc/28/14/78/170281478.db2.gz JBOQXRQXAWAUPC-IUCAKERBSA-N 0 3 242.271 1.098 40 0 BDABHN C[C@@H]1C[C@H]2C=CC=C[C@@H]2N1Cc1cc(N)nn1C ZINC000408716629 411913116 /nfs/dbraw/zinc/91/31/16/411913116.db2.gz OZGNYYJORXTVMQ-WZRBSPASSA-N 0 3 244.342 1.707 40 0 BDABHN CCn1ccc(CNCCCOC(C)C)n1 ZINC000256050928 172200853 /nfs/dbraw/zinc/20/08/53/172200853.db2.gz HATMENZUULBPEE-UHFFFAOYSA-N 0 3 225.336 1.808 40 0 BDABHN CN1CCN(C[C@@H]2CCOC2)Cc2cccnc21 ZINC000096198816 173086064 /nfs/dbraw/zinc/08/60/64/173086064.db2.gz CSYFYGNWCSOHCY-LBPRGKRZSA-N 0 3 247.342 1.370 40 0 BDABHN CN1CCc2ncnc(-c3ccncc3)c2CC1 ZINC000096187634 173173105 /nfs/dbraw/zinc/17/31/05/173173105.db2.gz ZHLPCNUZSZWHCM-UHFFFAOYSA-N 0 3 240.310 1.569 40 0 BDABHN CN1C[C@H](CO)[C@H](c2ccccc2F)C1 ZINC000217672332 173193287 /nfs/dbraw/zinc/19/32/87/173193287.db2.gz XTRXJCILCOVILR-MWLCHTKSSA-N 0 3 209.264 1.463 40 0 BDABHN CNCC(=O)Nc1cccc(C(C)=O)c1 ZINC000040414474 173334058 /nfs/dbraw/zinc/33/40/58/173334058.db2.gz WOHKPXUBPGNEQA-UHFFFAOYSA-N 0 3 206.245 1.047 40 0 BDABHN COCCNCc1cnn(C)c1C(F)(F)F ZINC000085654956 174336037 /nfs/dbraw/zinc/33/60/37/174336037.db2.gz TXCIAPKOLYTVMI-UHFFFAOYSA-N 0 3 237.225 1.175 40 0 BDABHN COc1ccc(C(=O)OCCN(C)C)cc1 ZINC000000322404 175064933 /nfs/dbraw/zinc/06/49/33/175064933.db2.gz ZOOXXZHDUKMQAF-UHFFFAOYSA-N 0 3 223.272 1.414 40 0 BDABHN COc1ccc(F)c([C@H]2NC(=O)CC[C@@H]2N)c1 ZINC000019551251 175126316 /nfs/dbraw/zinc/12/63/16/175126316.db2.gz GNRWIYIZHULJGO-CMPLNLGQSA-N 0 3 238.262 1.113 40 0 BDABHN COc1ccccc1/C=C/C(=O)NCCN(C)C ZINC000013673520 175314578 /nfs/dbraw/zinc/31/45/78/175314578.db2.gz BRMGKGYXMGRIMQ-CMDGGOBGSA-N 0 3 248.326 1.386 40 0 BDABHN COc1ccccc1CN(CCO)C(C)C ZINC000049826159 175325927 /nfs/dbraw/zinc/32/59/27/175325927.db2.gz HHBWBWVZOZTOOR-UHFFFAOYSA-N 0 3 223.316 1.898 40 0 BDABHN C[C@H]1Cc2ccc(OCCN(C)C)cc2[C@@H]1O ZINC000001668190 177389367 /nfs/dbraw/zinc/38/93/67/177389367.db2.gz CEOBYMIETDTWSK-IINYFYTJSA-N 0 3 235.327 1.853 40 0 BDABHN COC(=O)[C@@]12CC1C(=O)c1cc(F)ccc1O2 ZINC000103702542 490144813 /nfs/dbraw/zinc/14/48/13/490144813.db2.gz DPMOBOCMRVWCJX-QPUJVOFHSA-N 0 3 236.198 1.333 40 0 BDABHN Cc1cc(CN2CC[C@H](O)C2)ccc1F ZINC000038538894 178002648 /nfs/dbraw/zinc/00/26/48/178002648.db2.gz RZHLITVBKAITBF-NSHDSACASA-N 0 3 209.264 1.701 40 0 BDABHN Cc1cc(Cl)ccc1OCC(=O)NCN ZINC000071195814 259314222 /nfs/dbraw/zinc/31/42/22/259314222.db2.gz MELVSPBTKPKZGB-UHFFFAOYSA-N 0 3 228.679 1.060 40 0 BDABHN CCOC(=O)C[C@H](NC)c1ccc(OC)cc1 ZINC000072210274 259316614 /nfs/dbraw/zinc/31/66/14/259316614.db2.gz CLDUPDNCUMDTFC-LBPRGKRZSA-N 0 3 237.299 1.909 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(F)cc1 ZINC000217668404 398322700 /nfs/dbraw/zinc/32/27/00/398322700.db2.gz AAMDSQYMUNGGNR-VXGBXAGGSA-N 0 3 237.274 1.644 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccccc1F ZINC000217668004 398322786 /nfs/dbraw/zinc/32/27/86/398322786.db2.gz VWHZWDWGOAOBKG-GHMZBOCLSA-N 0 3 237.274 1.644 40 0 BDABHN CCOc1cccc(CNCCN(C)C)c1 ZINC000022075988 343039388 /nfs/dbraw/zinc/03/93/88/343039388.db2.gz ZEGXVMLULQFTMK-UHFFFAOYSA-N 0 3 222.332 1.737 40 0 BDABHN CC[C@@H](O)CNCc1ccc(OC)c(OC)c1 ZINC000037688813 187230203 /nfs/dbraw/zinc/23/02/03/187230203.db2.gz AKYDKECWXHAHNL-LLVKDONJSA-N 0 3 239.315 1.564 40 0 BDABHN COC(=O)[C@H](C)CNCc1ccc(C)cc1 ZINC000035133360 343285967 /nfs/dbraw/zinc/28/59/67/343285967.db2.gz VWQYMFAACAIQRL-LLVKDONJSA-N 0 3 221.300 1.894 40 0 BDABHN COC(=O)C[C@H](C)NCc1ccncc1 ZINC000035748693 343303985 /nfs/dbraw/zinc/30/39/85/343303985.db2.gz IAKGAFZZFXFHFG-VIFPVBQESA-N 0 3 208.261 1.123 40 0 BDABHN Cc1ccc(CN(C(=O)[C@H](C)N)C2CC2)cc1 ZINC000037809016 343314918 /nfs/dbraw/zinc/31/49/18/343314918.db2.gz YAABDDSCTSBUNG-NSHDSACASA-N 0 3 232.327 1.833 40 0 BDABHN CCN(Cc1c(F)cccc1Cl)C(=O)CN ZINC000079420230 343400344 /nfs/dbraw/zinc/40/03/44/343400344.db2.gz GHIZGBPTHWULIQ-UHFFFAOYSA-N 0 3 244.697 1.786 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1cccnc1)C1CC1 ZINC000037801723 187261266 /nfs/dbraw/zinc/26/12/66/187261266.db2.gz UISYQGJVYMPEPS-ZDUSSCGKSA-N 0 3 247.342 1.556 40 0 BDABHN CCn1nc(N)cc1CN1CCCCCC1 ZINC000257980723 259367055 /nfs/dbraw/zinc/36/70/55/259367055.db2.gz WUHXAETYHYERRA-UHFFFAOYSA-N 0 3 222.336 1.861 40 0 BDABHN CO[C@@H]1CN[C@H](c2nc3ccccc3c(=O)[nH]2)C1 ZINC000253536374 349854465 /nfs/dbraw/zinc/85/44/65/349854465.db2.gz OYFVHHHKDBXZHN-KWQFWETISA-N 0 3 245.282 1.385 40 0 BDABHN Nc1ccc(N2CCN(C3CCC3)CC2)nc1 ZINC000378688419 343795361 /nfs/dbraw/zinc/79/53/61/343795361.db2.gz XMMWSKASUGBYFS-UHFFFAOYSA-N 0 3 232.331 1.338 40 0 BDABHN CC(=O)N1CC[C@@H](c2cc(N(C)C)cc(C)n2)C1 ZINC000072386359 187276121 /nfs/dbraw/zinc/27/61/21/187276121.db2.gz FSBIFESCFSWAAO-GFCCVEGCSA-N 0 3 247.342 1.792 40 0 BDABHN NCC(F)(CN)CCOCc1ccccc1 ZINC000585142623 343876945 /nfs/dbraw/zinc/87/69/45/343876945.db2.gz PSARMYKJBYHSKO-UHFFFAOYSA-N 0 3 226.295 1.219 40 0 BDABHN CC(C)C[C@@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000019422186 347018504 /nfs/dbraw/zinc/01/85/04/347018504.db2.gz KDRVLCAYVALHSW-WDEREUQCSA-N 0 3 212.337 1.618 40 0 BDABHN CC(C)[C@H]([NH3+])c1nnc([C@H]2CCCO2)[n-]1 ZINC000095534780 187287439 /nfs/dbraw/zinc/28/74/39/187287439.db2.gz FBOLPPDWEIHMRR-SFYZADRCSA-N 0 3 210.281 1.312 40 0 BDABHN CC(C)[C@H]([NH3+])c1nc([C@H]2CCCO2)n[n-]1 ZINC000095534780 187287441 /nfs/dbraw/zinc/28/74/41/187287441.db2.gz FBOLPPDWEIHMRR-SFYZADRCSA-N 0 3 210.281 1.312 40 0 BDABHN COC(=O)C[C@H](N)c1c[nH]c2ccccc21 ZINC000044909627 344550300 /nfs/dbraw/zinc/55/03/00/344550300.db2.gz QEIRGWNVWZHYEX-JTQLQIEISA-N 0 3 218.256 1.731 40 0 BDABHN Cc1cccc(CNCCO)c1OC(C)C ZINC000095094847 179092033 /nfs/dbraw/zinc/09/20/33/179092033.db2.gz JYBBUVAJVGHPTP-UHFFFAOYSA-N 0 3 223.316 1.864 40 0 BDABHN COC(CNCc1ccc2[nH]ccc2c1)OC ZINC000015424154 347113220 /nfs/dbraw/zinc/11/32/20/347113220.db2.gz DQZHMYBARUFFDY-UHFFFAOYSA-N 0 3 234.299 1.876 40 0 BDABHN CCCNCc1cnc(NCCC)nc1 ZINC000062717689 259407264 /nfs/dbraw/zinc/40/72/64/259407264.db2.gz PRVBSEACZLBOMR-UHFFFAOYSA-N 0 3 208.309 1.798 40 0 BDABHN Cc1nc([C@H]2CCC[N@@H+]2CC2CC2)cc(=O)[n-]1 ZINC000072361362 180056812 /nfs/dbraw/zinc/05/68/12/180056812.db2.gz YUKYOVWJQMEFAS-GFCCVEGCSA-N 0 3 233.315 1.625 40 0 BDABHN Cc1nc([C@H]2CCC[N@H+]2CC2CC2)cc(=O)[n-]1 ZINC000072361362 180056814 /nfs/dbraw/zinc/05/68/14/180056814.db2.gz YUKYOVWJQMEFAS-GFCCVEGCSA-N 0 3 233.315 1.625 40 0 BDABHN CCOc1ccc([C@H](CO)N(C)C)cc1 ZINC000041218585 350580610 /nfs/dbraw/zinc/58/06/10/350580610.db2.gz AIOZQCYLHSJDGP-LBPRGKRZSA-N 0 3 209.289 1.680 40 0 BDABHN Cn1nc(C2CCN(C)CC2)c2nccnc21 ZINC000019289435 368319026 /nfs/dbraw/zinc/31/90/26/368319026.db2.gz GKWKISJNSHWYOL-UHFFFAOYSA-N 0 3 231.303 1.173 40 0 BDABHN CCN(Cc1cccc(Cl)c1)C(=O)CN ZINC000037808702 169909804 /nfs/dbraw/zinc/90/98/04/169909804.db2.gz WFXBGTVQVBIXGR-UHFFFAOYSA-N 0 3 226.707 1.647 40 0 BDABHN O[C@H]1CCN([C@H]2CCOC2)[C@H]1Cc1ccccc1 ZINC000096200370 183239921 /nfs/dbraw/zinc/23/99/21/183239921.db2.gz YGNNPJYPCIQFKX-KKUMJFAQSA-N 0 3 247.338 1.453 40 0 BDABHN c1cc([C@H]2CCN(Cc3ccncc3)C2)n[nH]1 ZINC000072187723 183347342 /nfs/dbraw/zinc/34/73/42/183347342.db2.gz AYDGUHQZRVTPBJ-LBPRGKRZSA-N 0 3 228.299 1.794 40 0 BDABHN c1cc2c(cc1CNC1CC1)OCCO2 ZINC000020082961 183367915 /nfs/dbraw/zinc/36/79/15/183367915.db2.gz ZCAOICHEXNHVTD-UHFFFAOYSA-N 0 3 205.257 1.710 40 0 BDABHN c1nc([C@H]2CCCN2)n(-c2ccccn2)n1 ZINC000096524329 183388220 /nfs/dbraw/zinc/38/82/20/183388220.db2.gz GARHAOKQBBJAGY-SECBINFHSA-N 0 3 215.260 1.087 40 0 BDABHN Cc1cn[nH]c1[C@@H]1CCCN1Cc1cnn(C)c1 ZINC000072357313 384213025 /nfs/dbraw/zinc/21/30/25/384213025.db2.gz LQJLNIANDVHJMO-LBPRGKRZSA-N 0 3 245.330 1.789 40 0 BDABHN Cc1cc(C)nc(C[C@@H]2CCCN(C)C2)n1 ZINC000072381302 384216486 /nfs/dbraw/zinc/21/64/86/384216486.db2.gz CBMGIPQTPRHSQA-LBPRGKRZSA-N 0 3 219.332 1.978 40 0 BDABHN Cc1cc(C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072381296 384217835 /nfs/dbraw/zinc/21/78/35/384217835.db2.gz VNUFGHQCKGEVKW-LLVKDONJSA-N 0 3 205.305 1.903 40 0 BDABHN CNc1cccc([C@H]2CCCN2CCO)n1 ZINC000072381342 384217893 /nfs/dbraw/zinc/21/78/93/384217893.db2.gz RRTIGWSJIGOGMS-LLVKDONJSA-N 0 3 221.304 1.253 40 0 BDABHN NCc1cn(CCc2ccccc2)cn1 ZINC000082531491 384222270 /nfs/dbraw/zinc/22/22/70/384222270.db2.gz UPRHMNIYOODUQG-UHFFFAOYSA-N 0 3 201.273 1.585 40 0 BDABHN CN(C)CCNC(=O)Cc1cccc(Cl)c1 ZINC000074921836 384311390 /nfs/dbraw/zinc/31/13/90/384311390.db2.gz CZUIRSSNHWSKKX-UHFFFAOYSA-N 0 3 240.734 1.560 40 0 BDABHN O=C1NCCC12CCN(Cc1ccco1)CC2 ZINC000096046686 384426409 /nfs/dbraw/zinc/42/64/09/384426409.db2.gz MOTTXYLJIMKUKK-UHFFFAOYSA-N 0 3 234.299 1.382 40 0 BDABHN c1cnc(N2CC[C@@]3(CCN3CC3CC3)C2)nc1 ZINC000096228663 384446148 /nfs/dbraw/zinc/44/61/48/384446148.db2.gz KGOIUMKRRVLMFK-CQSZACIVSA-N 0 3 244.342 1.541 40 0 BDABHN O=C1CC[C@]2(CCCN(Cc3ccoc3)CC2)N1 ZINC000096047439 384430010 /nfs/dbraw/zinc/43/00/10/384430010.db2.gz IDUFQBPOIYDJKI-AWEZNQCLSA-N 0 3 248.326 1.914 40 0 BDABHN Cc1ccc(CN2CC[C@@H]3NC(=O)CC[C@@H]32)cc1 ZINC000096186177 384439555 /nfs/dbraw/zinc/43/95/55/384439555.db2.gz IYIGROVGJHDVES-KBPBESRZSA-N 0 3 244.338 1.848 40 0 BDABHN c1cc2ccnc(N3CCNCC3)c2o1 ZINC000096517478 384464933 /nfs/dbraw/zinc/46/49/33/384464933.db2.gz DEWCAFZBKRBLSF-UHFFFAOYSA-N 0 3 203.245 1.237 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1ccc(Cl)nc1 ZINC000079421611 384496057 /nfs/dbraw/zinc/49/60/57/384496057.db2.gz RTYZUSDLNUKHJN-ZETCQYMHSA-N 0 3 227.695 1.041 40 0 BDABHN CCOC[C@@H]1CNCc2cnn(CC3CC3)c21 ZINC000306133987 384668176 /nfs/dbraw/zinc/66/81/76/384668176.db2.gz NBARMUVXRGVIQG-LBPRGKRZSA-N 0 3 235.331 1.516 40 0 BDABHN NCc1csc(-c2ccc(O)cc2)n1 ZINC000083344688 384762222 /nfs/dbraw/zinc/76/22/22/384762222.db2.gz QVQSIXWDPQPVAO-UHFFFAOYSA-N 0 3 206.270 1.974 40 0 BDABHN CCOc1ccc(C)cc1CNCCO ZINC000095094916 384960094 /nfs/dbraw/zinc/96/00/94/384960094.db2.gz GVPWCNCBYLFTDZ-UHFFFAOYSA-N 0 3 209.289 1.476 40 0 BDABHN CN1C(=O)C[C@H]2[C@@H]1CCN2Cc1ccoc1 ZINC000107799884 385003101 /nfs/dbraw/zinc/00/31/01/385003101.db2.gz IEYZUUNCLCAFFI-QWRGUYRKSA-N 0 3 220.272 1.085 40 0 BDABHN COc1c(C)cccc1CNCCN(C)C ZINC000095094944 384963770 /nfs/dbraw/zinc/96/37/70/384963770.db2.gz CGGNAZPEWJZJBR-UHFFFAOYSA-N 0 3 222.332 1.655 40 0 BDABHN O=C1CCC2(CCN(Cc3ccco3)CC2)CN1 ZINC000108528271 385051227 /nfs/dbraw/zinc/05/12/27/385051227.db2.gz OBBMGNUYQCNPIW-UHFFFAOYSA-N 0 3 248.326 1.772 40 0 BDABHN CN(C)c1ncccc1[C@@H]1CCCCN1 ZINC000072212668 385077878 /nfs/dbraw/zinc/07/78/78/385077878.db2.gz HCWBSQRLVJOZMV-NSHDSACASA-N 0 3 205.305 1.962 40 0 BDABHN CN1CCC[C@@H]1c1cccnc1N1CCOCC1 ZINC000072216207 385094570 /nfs/dbraw/zinc/09/45/70/385094570.db2.gz PUNXHKFQQMQDFK-CYBMUJFWSA-N 0 3 247.342 1.685 40 0 BDABHN c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2 ZINC000033961869 385270526 /nfs/dbraw/zinc/27/05/26/385270526.db2.gz OCKIPDMKGPYYJS-ZDUSSCGKSA-N 0 3 216.284 1.481 40 0 investigational BDABHN CCS(=O)(=O)[C@H](C)[C@@H](N)C(C)(C)C ZINC000096524854 385277129 /nfs/dbraw/zinc/27/71/29/385277129.db2.gz HJMQQCDHLRTZNJ-HTQZYQBOSA-N 0 3 207.339 1.183 40 0 BDABHN Nc1cnccc1OC1CCN(C2CC2)CC1 ZINC000096526679 385280900 /nfs/dbraw/zinc/28/09/00/385280900.db2.gz IQFQFUYOKGCYCC-UHFFFAOYSA-N 0 3 233.315 1.669 40 0 BDABHN O=C(CNC1CC1)Nc1ccc2c(c1)OCO2 ZINC000037386678 385642958 /nfs/dbraw/zinc/64/29/58/385642958.db2.gz DIIFYTIKQIUQSP-UHFFFAOYSA-N 0 3 234.255 1.106 40 0 BDABHN c1cncc(-c2ncc3c(n2)CCNC3)c1 ZINC000038579743 385670367 /nfs/dbraw/zinc/67/03/67/385670367.db2.gz MSEXSPZNAUBOKK-UHFFFAOYSA-N 0 3 212.256 1.184 40 0 BDABHN Cc1cc(-c2cc(C)nc([C@H]3CCCN3)n2)n[nH]1 ZINC000257327261 385764538 /nfs/dbraw/zinc/76/45/38/385764538.db2.gz XARRJCUQGYBRCU-SNVBAGLBSA-N 0 3 243.314 1.908 40 0 BDABHN c1ncn2c1CNC[C@@H](COCC1CC1)C2 ZINC000306139137 385993138 /nfs/dbraw/zinc/99/31/38/385993138.db2.gz SQFNGOOMQCECFI-LLVKDONJSA-N 0 3 221.304 1.029 40 0 BDABHN COc1ccc([C@H](CN)N(C)C)c(OC)c1 ZINC000038827581 386141682 /nfs/dbraw/zinc/14/16/82/386141682.db2.gz PIVGAJNHFRGDPV-NSHDSACASA-N 0 3 224.304 1.265 40 0 BDABHN NCc1cn(Cc2cccc(F)c2)cn1 ZINC000098214009 386582827 /nfs/dbraw/zinc/58/28/27/386582827.db2.gz XDCJAXDAUODURD-UHFFFAOYSA-N 0 3 205.236 1.529 40 0 BDABHN CCN(CC)CCNCc1cnn(C)c1C ZINC000086551866 387854881 /nfs/dbraw/zinc/85/48/81/387854881.db2.gz GEQBAOXHENINEG-UHFFFAOYSA-N 0 3 224.352 1.160 40 0 BDABHN CCN(CC)CCNCc1c(C)nn(C)c1F ZINC000256051393 387858701 /nfs/dbraw/zinc/85/87/01/387858701.db2.gz IZRRTWYHIOHBLM-UHFFFAOYSA-N 0 3 242.342 1.299 40 0 BDABHN CC(C)n1nccc1CNC[C@@H]1CCCO1 ZINC000256051019 387858902 /nfs/dbraw/zinc/85/89/02/387858902.db2.gz HJWHFKJKQNNZSY-LBPRGKRZSA-N 0 3 223.320 1.733 40 0 BDABHN CCN(CC)CCNCc1cnn(CC)c1F ZINC000256051775 387860795 /nfs/dbraw/zinc/86/07/95/387860795.db2.gz KLPJCCGDMGSBLM-UHFFFAOYSA-N 0 3 242.342 1.474 40 0 BDABHN NC[C@@H](O)c1cc(Br)ccc1F ZINC000020216677 388590988 /nfs/dbraw/zinc/59/09/88/388590988.db2.gz FSZGLIYFOXWILL-MRVPVSSYSA-N 0 3 234.068 1.580 40 0 BDABHN Cc1ccnc(NC(=O)[C@H](N)C(C)C)c1 ZINC000077488133 388676081 /nfs/dbraw/zinc/67/60/81/388676081.db2.gz IKXQGZXUWROCTQ-SNVBAGLBSA-N 0 3 207.277 1.312 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccco1 ZINC000252517033 388654402 /nfs/dbraw/zinc/65/44/02/388654402.db2.gz ZBOTWDDBFUHQSN-BDAKNGLRSA-N 0 3 209.245 1.098 40 0 BDABHN CCCCCNCc1cnc(NC)nc1 ZINC000062717448 388655883 /nfs/dbraw/zinc/65/58/83/388655883.db2.gz DVGXTUMCCRFIPH-UHFFFAOYSA-N 0 3 208.309 1.798 40 0 BDABHN C[C@@H](N)c1nc2ccccc2n1CCO ZINC000019734316 388746826 /nfs/dbraw/zinc/74/68/26/388746826.db2.gz ILORXCMLTCNLQF-MRVPVSSYSA-N 0 3 205.261 1.048 40 0 BDABHN COc1ccc([C@@H](N)c2n[nH]c(C)n2)cc1 ZINC000095533642 388776086 /nfs/dbraw/zinc/77/60/86/388776086.db2.gz TZTMQUZNWYDLJD-SNVBAGLBSA-N 0 3 218.260 1.170 40 0 BDABHN CN1C[C@@H](CO)[C@@H](c2ccccc2F)C1 ZINC000225608939 388839631 /nfs/dbraw/zinc/83/96/31/388839631.db2.gz XTRXJCILCOVILR-ONGXEEELSA-N 0 3 209.264 1.463 40 0 BDABHN c1nc(N2CCCCC2)nc2c1CNCC2 ZINC000020286119 132331254 /nfs/dbraw/zinc/33/12/54/132331254.db2.gz PTAKQILBTVWZGJ-UHFFFAOYSA-N 0 3 218.304 1.113 40 0 BDABHN Cc1c(CN)nnn1Cc1ccc(F)cc1 ZINC000062285258 411206844 /nfs/dbraw/zinc/20/68/44/411206844.db2.gz IOBZBAFRXVGYBX-UHFFFAOYSA-N 0 3 220.251 1.233 40 0 BDABHN CCn1nc(N)cc1CN1CCC[C@@H](C)C1 ZINC000408716746 411257020 /nfs/dbraw/zinc/25/70/20/411257020.db2.gz QLLRKFOLZWZBKE-SNVBAGLBSA-N 0 3 222.336 1.717 40 0 BDABHN CCNCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000001671437 170110053 /nfs/dbraw/zinc/11/00/53/170110053.db2.gz VIRGYLGTPAHEMU-UHFFFAOYSA-N 0 3 236.271 1.021 40 0 BDABHN CC[C@H](C)[C@@H](N)C(=O)NCc1ccccn1 ZINC000019519644 171370782 /nfs/dbraw/zinc/37/07/82/171370782.db2.gz SBCMBPWGCXAFCF-GXSJLCMTSA-N 0 3 221.304 1.071 40 0 BDABHN CCc1nnc([C@@H](N)Cc2ccccc2)[nH]1 ZINC000048630883 172004176 /nfs/dbraw/zinc/00/41/76/172004176.db2.gz ZIEVCLHUOGIAPU-JTQLQIEISA-N 0 3 216.288 1.610 40 0 BDABHN CCc1nnc([C@@H]([NH3+])Cc2ccccc2)[n-]1 ZINC000048630883 172004177 /nfs/dbraw/zinc/00/41/77/172004177.db2.gz ZIEVCLHUOGIAPU-JTQLQIEISA-N 0 3 216.288 1.610 40 0 BDABHN CN1CCCC[C@@H]1c1cc(CCO)[nH]n1 ZINC000072381203 173008220 /nfs/dbraw/zinc/00/82/20/173008220.db2.gz XXOGHBRGSCXZLC-LLVKDONJSA-N 0 3 209.293 1.101 40 0 BDABHN CN1CCC[C@H](Oc2ccncc2N)C1 ZINC000096526672 173045899 /nfs/dbraw/zinc/04/58/99/173045899.db2.gz DALQVUQLIZHRTO-VIFPVBQESA-N 0 3 207.277 1.137 40 0 BDABHN CN1C[C@H](CO)[C@H](c2cccc(Cl)c2)C1 ZINC000217672934 173192640 /nfs/dbraw/zinc/19/26/40/173192640.db2.gz GXCBTASVJFFRNX-PWSUYJOCSA-N 0 3 225.719 1.978 40 0 BDABHN COC1(c2ccc(Br)cc2)CNC1 ZINC000062712784 174010594 /nfs/dbraw/zinc/01/05/94/174010594.db2.gz ZIYWFBXWBIEJMT-UHFFFAOYSA-N 0 3 242.116 1.894 40 0 BDABHN COCCCNC(=O)C[C@@H](N)c1ccccc1 ZINC000036926694 174240428 /nfs/dbraw/zinc/24/04/28/174240428.db2.gz BLWIFIOODSNDCP-GFCCVEGCSA-N 0 3 236.315 1.229 40 0 BDABHN COCCN1CCCC[C@H]1c1cc(CO)[nH]n1 ZINC000072357034 174304999 /nfs/dbraw/zinc/30/49/99/174304999.db2.gz GYHAJAGJULFHSW-LBPRGKRZSA-N 0 3 239.319 1.075 40 0 BDABHN COCCN1CCC[C@H](c2nc(C)c[nH]2)C1 ZINC000257228006 174308845 /nfs/dbraw/zinc/30/88/45/174308845.db2.gz FRYLWTCHNBKDDM-NSHDSACASA-N 0 3 223.320 1.544 40 0 BDABHN COc1cc2c(c3c1OCO3)CNCC2 ZINC000145797406 175020731 /nfs/dbraw/zinc/02/07/31/175020731.db2.gz CPZYMBSMCHRFRV-UHFFFAOYSA-N 0 3 207.229 1.070 40 0 BDABHN COc1ccc(C2=NO[C@@H](CN)C2)cc1OC ZINC000070434958 175085420 /nfs/dbraw/zinc/08/54/20/175085420.db2.gz WGIBGJPLZYKVJO-SECBINFHSA-N 0 3 236.271 1.156 40 0 BDABHN COc1ccc([C@@H](O)CN(C)C)cc1OC ZINC000005958008 175180965 /nfs/dbraw/zinc/18/09/65/175180965.db2.gz YAIPYAQVBZPSSC-JTQLQIEISA-N 0 3 225.288 1.299 40 0 BDABHN COc1ccc2c(c1)[C@@H]1OCCN[C@@H]1CC2 ZINC000001611849 175215352 /nfs/dbraw/zinc/21/53/52/175215352.db2.gz ZBQMPCXNGKZCPK-OLZOCXBDSA-N 0 3 219.284 1.671 40 0 BDABHN COc1cccc(CN(C(=O)[C@H](C)N)C2CC2)c1 ZINC000079420957 175253191 /nfs/dbraw/zinc/25/31/91/175253191.db2.gz AIUSRKFXHCZJFV-JTQLQIEISA-N 0 3 248.326 1.533 40 0 BDABHN C[C@H](N)C(=O)N(Cc1ccco1)C1CC1 ZINC000037806100 176747477 /nfs/dbraw/zinc/74/74/77/176747477.db2.gz NWBZTIAEARZDRP-QMMMGPOBSA-N 0 3 208.261 1.118 40 0 BDABHN NCc1cc(Br)ccc1CO ZINC000228965895 527243854 /nfs/dbraw/zinc/24/38/54/527243854.db2.gz YOMOKFFALLBIKB-UHFFFAOYSA-N 0 3 216.078 1.400 40 0 BDABHN Nc1cc(-c2ccc(N3CCNCC3)cc2)[nH]n1 ZINC000228928837 527439279 /nfs/dbraw/zinc/43/92/79/527439279.db2.gz KNJXVWPZSDKTLC-UHFFFAOYSA-N 0 3 243.314 1.069 40 0 BDABHN Cc1cc(N(C)C)cc([C@H]2CNCCO2)n1 ZINC000257198066 178094986 /nfs/dbraw/zinc/09/49/86/178094986.db2.gz RNTIDQYXOLPLQR-GFCCVEGCSA-N 0 3 221.304 1.117 40 0 BDABHN Cc1cc(N(C)C)nc(CC2CCN(C)CC2)n1 ZINC000072370194 178097309 /nfs/dbraw/zinc/09/73/09/178097309.db2.gz GXQFIHKKUSCJDR-UHFFFAOYSA-N 0 3 248.374 1.735 40 0 BDABHN Cc1ccc(C(=O)C(CN(C)C)CN(C)C)cc1 ZINC000001572429 178371511 /nfs/dbraw/zinc/37/15/11/178371511.db2.gz HGUJNVFILDVAEI-UHFFFAOYSA-N 0 3 248.370 1.917 40 0 BDABHN CCOC(=O)C[C@](C)(N)c1ccc(OC)cc1 ZINC000072210262 259316577 /nfs/dbraw/zinc/31/65/77/259316577.db2.gz XVUZMMKWXVKLIL-ZDUSSCGKSA-N 0 3 237.299 1.822 40 0 BDABHN Cc1cccc(C(CN(C)C)CN(C)C)n1 ZINC000001717676 342710900 /nfs/dbraw/zinc/71/09/00/342710900.db2.gz YCKGKTZOVSVGOE-UHFFFAOYSA-N 0 3 221.348 1.597 40 0 BDABHN CNCc1cnc(Br)cc1C ZINC000072222965 259320957 /nfs/dbraw/zinc/32/09/57/259320957.db2.gz FPBOVCCQIXSMKY-UHFFFAOYSA-N 0 3 215.094 1.872 40 0 BDABHN Cc1cc(CN)cnc1I ZINC000072225951 259322702 /nfs/dbraw/zinc/32/27/02/259322702.db2.gz FTEVTWPXTHMTEG-UHFFFAOYSA-N 0 3 248.067 1.453 40 0 BDABHN CN(C)[C@@H](CN)c1cc(F)c(F)c(F)c1 ZINC000062709498 398302318 /nfs/dbraw/zinc/30/23/18/398302318.db2.gz NPNGPGZRSJFXEA-VIFPVBQESA-N 0 3 218.222 1.665 40 0 BDABHN CCOC[C@@H]1CN(CC2CC2)Cc2cnn(C)c21 ZINC000096060092 398312332 /nfs/dbraw/zinc/31/23/32/398312332.db2.gz SONKXFUNRVFJMJ-ZDUSSCGKSA-N 0 3 249.358 1.766 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1cccc(F)c1 ZINC000217668289 398322837 /nfs/dbraw/zinc/32/28/37/398322837.db2.gz RECSJVDZPUFSAZ-NEPJUHHUSA-N 0 3 237.274 1.644 40 0 BDABHN C[C@H](N)c1cn(C(=O)OC(C)(C)C)cn1 ZINC000026896568 343110831 /nfs/dbraw/zinc/11/08/31/343110831.db2.gz DPJDQNIFLGDXIE-ZETCQYMHSA-N 0 3 211.265 1.686 40 0 BDABHN CC(C)N(Cc1ccc(F)cc1)C(=O)CN ZINC000032014792 343290574 /nfs/dbraw/zinc/29/05/74/343290574.db2.gz BCIXDJZIKMPJKN-UHFFFAOYSA-N 0 3 224.279 1.521 40 0 BDABHN COC(=O)[C@@H](C)CNCc1ccc(F)cc1 ZINC000035133326 343285619 /nfs/dbraw/zinc/28/56/19/343285619.db2.gz IXUJTWWDAFOYJS-VIFPVBQESA-N 0 3 225.263 1.724 40 0 BDABHN CCN(Cc1cccc(F)c1)C(=O)CN ZINC000037498073 343310468 /nfs/dbraw/zinc/31/04/68/343310468.db2.gz FZNJYOXGJOSXLG-UHFFFAOYSA-N 0 3 210.252 1.133 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1cccc(Cl)c1 ZINC000035661245 187258019 /nfs/dbraw/zinc/25/80/19/187258019.db2.gz KZSRJEGSKMPYFF-NSHDSACASA-N 0 3 240.734 1.940 40 0 BDABHN CCN(Cc1ccccc1OC)C(=O)[C@H](C)N ZINC000079420913 343400444 /nfs/dbraw/zinc/40/04/44/343400444.db2.gz ZLDGEZRYPNALTB-JTQLQIEISA-N 0 3 236.315 1.391 40 0 BDABHN CCN1CCN(C[C@@H]2Cc3ccccc3N2)CC1 ZINC000096524014 343759008 /nfs/dbraw/zinc/75/90/08/343759008.db2.gz YOANJFDVQDMTAP-AWEZNQCLSA-N 0 3 245.370 1.661 40 0 BDABHN NCc1cn(Cc2ccc(F)c(F)c2)cn1 ZINC000236234203 343795591 /nfs/dbraw/zinc/79/55/91/343795591.db2.gz QKCQPEPTGGXXSC-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN NCC(F)(CN)Cc1cccc(Cl)c1 ZINC000585142197 343876922 /nfs/dbraw/zinc/87/69/22/343876922.db2.gz JLXDLVICENJKBE-UHFFFAOYSA-N 0 3 216.687 1.508 40 0 BDABHN COc1ccc(-n2cc(CN)nn2)c(C)c1 ZINC000585143473 343877607 /nfs/dbraw/zinc/87/76/07/343877607.db2.gz WMQCYEGMAHTEDT-UHFFFAOYSA-N 0 3 218.260 1.043 40 0 BDABHN CN1C[C@H]2CCN(C(=O)c3ccsc3)[C@H]2C1 ZINC000585107624 344135022 /nfs/dbraw/zinc/13/50/22/344135022.db2.gz ALQLHJFBHMVPPA-KOLCDFICSA-N 0 3 236.340 1.524 40 0 BDABHN COc1ccc([C@@]2(C)CNCCO2)c(OC)c1 ZINC000096526563 187288554 /nfs/dbraw/zinc/28/85/54/187288554.db2.gz FGERHXQTOKUGIP-CYBMUJFWSA-N 0 3 237.299 1.539 40 0 BDABHN O=C(c1cccnc1)N1CCN2CCC[C@@H]2C1 ZINC000027932142 347209940 /nfs/dbraw/zinc/20/99/40/347209940.db2.gz UXTGUILTYJCTMN-GFCCVEGCSA-N 0 3 231.299 1.002 40 0 BDABHN O=C(CNC1CC1)NC1CCCCCC1 ZINC000037387039 348411601 /nfs/dbraw/zinc/41/16/01/348411601.db2.gz PEWQMNKLOWTRLP-UHFFFAOYSA-N 0 3 210.321 1.577 40 0 BDABHN Cc1cc(-c2ncc[nH]2)nc([C@H]2CCCN2)n1 ZINC000205687270 348575305 /nfs/dbraw/zinc/57/53/05/348575305.db2.gz PDTGXIBBVZHOSV-SECBINFHSA-N 0 3 229.287 1.600 40 0 BDABHN Cc1nc2c(c(=O)[n-]1)C[N@@H+](C1CCCCC1)CC2 ZINC000019576521 180067819 /nfs/dbraw/zinc/06/78/19/180067819.db2.gz WIJHSODQAZQWOF-UHFFFAOYSA-N 0 3 247.342 1.769 40 0 BDABHN Cc1nc2c(c(=O)[n-]1)C[N@H+](C1CCCCC1)CC2 ZINC000019576521 180067821 /nfs/dbraw/zinc/06/78/21/180067821.db2.gz WIJHSODQAZQWOF-UHFFFAOYSA-N 0 3 247.342 1.769 40 0 BDABHN Cc1nn(C2CCCC2)cc1CNCCO ZINC000256054740 180385055 /nfs/dbraw/zinc/38/50/55/180385055.db2.gz XOQVSVZMYKMSOR-UHFFFAOYSA-N 0 3 223.320 1.389 40 0 BDABHN CC(C)c1ccc(S(=O)(=O)CCN)cc1 ZINC000011896408 363183008 /nfs/dbraw/zinc/18/30/08/363183008.db2.gz WNGAWYIAWGDANL-UHFFFAOYSA-N 0 3 227.329 1.542 40 0 BDABHN N=C(N)c1c(F)cccc1Br ZINC000075847651 181192875 /nfs/dbraw/zinc/19/28/75/181192875.db2.gz YVBKBNYVGDCDTD-UHFFFAOYSA-N 0 3 217.041 1.872 40 0 BDABHN NC(=O)C1(NCc2ccncc2)CCCCCC1 ZINC000096102457 181215215 /nfs/dbraw/zinc/21/52/15/181215215.db2.gz MFDSORVKPKUAHF-UHFFFAOYSA-N 0 3 247.342 1.750 40 0 BDABHN C[C@@H](O)CN1CCCC[C@@H]1c1cccnc1 ZINC000005394057 360488387 /nfs/dbraw/zinc/48/83/87/360488387.db2.gz VAZXXAVHCHRHJJ-DGCLKSJQSA-N 0 3 220.316 1.989 40 0 biogenic,in-vitro BDABHN COc1ccc([C@@]2(C)CNCCO2)cc1 ZINC000011803671 370759269 /nfs/dbraw/zinc/75/92/69/370759269.db2.gz BYOVTHPRQFMBDG-GFCCVEGCSA-N 0 3 207.273 1.530 40 0 BDABHN Cc1nccc([C@@]2(C)CCCN(CCO)C2)n1 ZINC000205678360 368356037 /nfs/dbraw/zinc/35/60/37/368356037.db2.gz JIWNTMGVMMBXDD-ZDUSSCGKSA-N 0 3 235.331 1.131 40 0 BDABHN NNc1cccc(OCc2ccncc2)n1 ZINC000033358734 181519474 /nfs/dbraw/zinc/51/94/74/181519474.db2.gz CDKSGLCIPHPWKV-UHFFFAOYSA-N 0 3 216.244 1.341 40 0 BDABHN O=C(N[C@H]1CNC[C@@H]1F)OCc1ccccc1 ZINC000083317143 182343010 /nfs/dbraw/zinc/34/30/10/182343010.db2.gz KZWUUEWPRQZDNF-QWRGUYRKSA-N 0 3 238.262 1.223 40 0 BDABHN OC[C@@H](c1cccnc1)N1CCCCC1 ZINC000041215099 183114411 /nfs/dbraw/zinc/11/44/11/183114411.db2.gz HHZLWFMZJAHOPV-LBPRGKRZSA-N 0 3 206.289 1.601 40 0 BDABHN c1cc(C2CN(C3CCCC3)C2)ncn1 ZINC000072381172 183337171 /nfs/dbraw/zinc/33/71/71/183337171.db2.gz MNPYYFSEODQCGV-UHFFFAOYSA-N 0 3 203.289 1.818 40 0 BDABHN CN(Cc1c(F)cccc1Cl)C(=O)CN ZINC000037493510 383883513 /nfs/dbraw/zinc/88/35/13/383883513.db2.gz WBJAQAATIAVBBQ-UHFFFAOYSA-N 0 3 230.670 1.396 40 0 BDABHN c1cnc([N-]c2cncc([C@@H]3CCC[NH2+]3)n2)nc1 ZINC000072376504 384034837 /nfs/dbraw/zinc/03/48/37/384034837.db2.gz SPXIQGZQOUCNGJ-VIFPVBQESA-N 0 3 242.286 1.435 40 0 BDABHN CC(C)N(C(=O)[C@H](C)N)[C@H](C)c1cnccn1 ZINC000079435812 384147046 /nfs/dbraw/zinc/14/70/46/384147046.db2.gz AAXWEXJSOYAKJL-VHSXEESVSA-N 0 3 236.319 1.122 40 0 BDABHN CCOc1ccc(CNC[C@H](C)O)cc1 ZINC000005906472 384138334 /nfs/dbraw/zinc/13/83/34/384138334.db2.gz WCMRBXDCHAJRSF-JTQLQIEISA-N 0 3 209.289 1.556 40 0 BDABHN CC(=O)N(C[C@H]1CCCCN1CCO)C(C)C ZINC000079416522 384139832 /nfs/dbraw/zinc/13/98/32/384139832.db2.gz YHATVSHLKLEILE-CYBMUJFWSA-N 0 3 242.363 1.090 40 0 BDABHN CC(C)N(Cc1cccc(F)c1)C(=O)[C@H](C)N ZINC000079420555 384142207 /nfs/dbraw/zinc/14/22/07/384142207.db2.gz XJCITLWRUOYODL-JTQLQIEISA-N 0 3 238.306 1.910 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1ccccn1 ZINC000079421834 384143834 /nfs/dbraw/zinc/14/38/34/384143834.db2.gz HBOFJJLLTRGMQH-JQWIXIFHSA-N 0 3 235.331 1.584 40 0 BDABHN Cc1nc(Br)ccc1CN ZINC000072223992 384201803 /nfs/dbraw/zinc/20/18/03/384201803.db2.gz YQDRTXISSOUFNK-UHFFFAOYSA-N 0 3 201.067 1.611 40 0 BDABHN Cc1ccc(CN2CCC3(CN(C)C3=O)CC2)o1 ZINC000096202797 384441825 /nfs/dbraw/zinc/44/18/25/384441825.db2.gz IFPZCXMQUYTPCK-UHFFFAOYSA-N 0 3 248.326 1.642 40 0 BDABHN O=C1NCC[C@]12CCCN(Cc1ccoc1)C2 ZINC000096223787 384443538 /nfs/dbraw/zinc/44/35/38/384443538.db2.gz VFEGKQAGVQMSTH-ZDUSSCGKSA-N 0 3 234.299 1.382 40 0 BDABHN COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@H]1O ZINC000100040759 384610251 /nfs/dbraw/zinc/61/02/51/384610251.db2.gz LNTDJAQQPGLCGB-QWHCGFSZSA-N 0 3 249.310 1.042 40 0 BDABHN NC[C@@H](O)c1c(Cl)cccc1Cl ZINC000020216671 384598826 /nfs/dbraw/zinc/59/88/26/384598826.db2.gz QGRKTIWYKAIGEL-SSDOTTSWSA-N 0 3 206.072 1.986 40 0 BDABHN O=C(C1C=C2C=CC=C[C@H]2OC1=O)C(F)(F)F ZINC000100502995 384645791 /nfs/dbraw/zinc/64/57/91/384645791.db2.gz HOESXULNIOQUOK-JGVFFNPUSA-N 0 3 244.168 1.712 40 0 BDABHN CN(C)CCNC(=O)c1ccc(Cl)cc1F ZINC000052538983 384736796 /nfs/dbraw/zinc/73/67/96/384736796.db2.gz GRLHUENBMZUJCW-UHFFFAOYSA-N 0 3 244.697 1.771 40 0 BDABHN CCOc1ccc(C)cc1CNCCCO ZINC000095094925 384960077 /nfs/dbraw/zinc/96/00/77/384960077.db2.gz KJRFHBMTCAHEQQ-UHFFFAOYSA-N 0 3 223.316 1.866 40 0 BDABHN Clc1cccc2onc(N3CCNCC3)c21 ZINC000072209006 385063949 /nfs/dbraw/zinc/06/39/49/385063949.db2.gz QTMJOGJBCTZOPB-UHFFFAOYSA-N 0 3 237.690 1.891 40 0 BDABHN CN(C)CCNC(=O)/C=C/c1ccccc1 ZINC000005508996 385038760 /nfs/dbraw/zinc/03/87/60/385038760.db2.gz INRBQNGAURYVRY-CMDGGOBGSA-N 0 3 218.300 1.378 40 0 BDABHN CCc1ccc2c(c1)C(=O)C1C[C@@]1(C(=O)OC)O2 ZINC000085392941 385159028 /nfs/dbraw/zinc/15/90/28/385159028.db2.gz FOFWWXNUQIEFPP-QMTHXVAHSA-N 0 3 246.262 1.756 40 0 BDABHN c1ccc2c(c1)CNC[C@H]2N1CCCC1 ZINC000020270306 385368497 /nfs/dbraw/zinc/36/84/97/385368497.db2.gz AEOIWUMKLYANOM-CYBMUJFWSA-N 0 3 202.301 1.927 40 0 BDABHN Nc1ncc(CNCCc2ccc(F)cc2)cn1 ZINC000062717378 385713700 /nfs/dbraw/zinc/71/37/00/385713700.db2.gz QDKZBPXRYTXNOC-UHFFFAOYSA-N 0 3 246.289 1.530 40 0 BDABHN CNc1ncc(CNCCc2ccccc2)cn1 ZINC000062717438 385715384 /nfs/dbraw/zinc/71/53/84/385715384.db2.gz NIEVAXGASVLAIP-UHFFFAOYSA-N 0 3 242.326 1.851 40 0 BDABHN O=C1CCC[C@@H]2[C@@H](CCN2Cc2ccccc2)N1 ZINC000219773296 385944526 /nfs/dbraw/zinc/94/45/26/385944526.db2.gz RVRIOCFQMTYOCH-ZIAGYGMSSA-N 0 3 244.338 1.930 40 0 BDABHN NC[C@H](c1ccncc1)N1CCCCC1 ZINC000032021187 385970844 /nfs/dbraw/zinc/97/08/44/385970844.db2.gz UVTPSVJPZZHEDH-GFCCVEGCSA-N 0 3 205.305 1.567 40 0 BDABHN N[C@@H]1COC[C@@H]1Oc1ccc(Cl)cc1 ZINC000218679420 386272875 /nfs/dbraw/zinc/27/28/75/386272875.db2.gz ADMUYJRHTHMVGP-ZJUUUORDSA-N 0 3 213.664 1.445 40 0 BDABHN NCc1ccc2nnc(-c3ccccc3F)n2c1 ZINC000098214132 386583011 /nfs/dbraw/zinc/58/30/11/386583011.db2.gz IMQGYSPOZXMBJG-UHFFFAOYSA-N 0 3 242.257 1.994 40 0 BDABHN CCCn1cc(CNCCCOC)cn1 ZINC000116912060 387851163 /nfs/dbraw/zinc/85/11/63/387851163.db2.gz BBATUFHTRXGDFG-UHFFFAOYSA-N 0 3 211.309 1.419 40 0 BDABHN CC[C@@H](C)n1nccc1CNCCCOC ZINC000256050767 387858668 /nfs/dbraw/zinc/85/86/68/387858668.db2.gz GKSDFMKBLPZCHK-LLVKDONJSA-N 0 3 225.336 1.980 40 0 BDABHN CC(C)n1nccc1CNC[C@H]1CCCO1 ZINC000256051018 387859421 /nfs/dbraw/zinc/85/94/21/387859421.db2.gz HJWHFKJKQNNZSY-GFCCVEGCSA-N 0 3 223.320 1.733 40 0 BDABHN Cc1cnn(C)c1CNCCCOC(C)C ZINC000256052872 387861298 /nfs/dbraw/zinc/86/12/98/387861298.db2.gz OZWVWPZIHQJJKL-UHFFFAOYSA-N 0 3 225.336 1.633 40 0 BDABHN Cc1c(CNCCN(C)C)cnn1C(C)C ZINC000256054172 387862275 /nfs/dbraw/zinc/86/22/75/387862275.db2.gz VEVDEGOLODBZLW-UHFFFAOYSA-N 0 3 224.352 1.424 40 0 BDABHN CN[C@@H](CN)c1cc(Br)ccc1F ZINC000050269864 387955256 /nfs/dbraw/zinc/95/52/56/387955256.db2.gz OMTKJAYXDQFZKH-VIFPVBQESA-N 0 3 247.111 1.807 40 0 BDABHN Clc1ccc(C[C@H]2CNCCO2)cc1 ZINC000059470845 388397654 /nfs/dbraw/zinc/39/76/54/388397654.db2.gz SPUGFTAFIPYATD-NSHDSACASA-N 0 3 211.692 1.871 40 0 BDABHN CCOC[C@@H]1CNCc2c1cnn2CC1CC1 ZINC000306142156 388628858 /nfs/dbraw/zinc/62/88/58/388628858.db2.gz WRPPYGQZIIULAY-NSHDSACASA-N 0 3 235.331 1.516 40 0 BDABHN CSCC[C@@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000062725423 388655697 /nfs/dbraw/zinc/65/56/97/388655697.db2.gz SBQDBDHESJQRNU-VHSXEESVSA-N 0 3 230.377 1.325 40 0 BDABHN COCc1cccc(N2CCNCC2)c1 ZINC000042322410 132350908 /nfs/dbraw/zinc/35/09/08/132350908.db2.gz AWNWKCOFCHPGJC-UHFFFAOYSA-N 0 3 206.289 1.243 40 0 BDABHN [O-]c1ccc(N2CC[NH2+]CC2)cc1Cl ZINC000038812641 132346318 /nfs/dbraw/zinc/34/63/18/132346318.db2.gz FXECOYYRPDGOQB-UHFFFAOYSA-N 0 3 212.680 1.455 40 0 in-vitro BDABHN C[C@H](O)CN1CCCC[C@H]1c1cccnc1 ZINC000248321713 410172776 /nfs/dbraw/zinc/17/27/76/410172776.db2.gz VAZXXAVHCHRHJJ-AAEUAGOBSA-N 0 3 220.316 1.989 40 0 biogenic,in-vitro BDABHN CC(C)Nc1nc2c(c(N(C)C)n1)CNCC2 ZINC000096254057 167150226 /nfs/dbraw/zinc/15/02/26/167150226.db2.gz QYLXHDIHPNTPBB-UHFFFAOYSA-N 0 3 235.335 1.009 40 0 BDABHN CCn1nc(N)cc1CN1CCC[C@H](C)C1 ZINC000408716745 411257060 /nfs/dbraw/zinc/25/70/60/411257060.db2.gz QLLRKFOLZWZBKE-JTQLQIEISA-N 0 3 222.336 1.717 40 0 BDABHN CCOCCCNCc1ccnn1C(C)C ZINC000256053066 170381162 /nfs/dbraw/zinc/38/11/62/170381162.db2.gz PVIQHDBNTQQGKX-UHFFFAOYSA-N 0 3 225.336 1.980 40 0 BDABHN CCn1c(C)cc(CNCCOC)c1C ZINC000086592050 172136350 /nfs/dbraw/zinc/13/63/50/172136350.db2.gz REDFFVOXEMAYMG-UHFFFAOYSA-N 0 3 210.321 1.861 40 0 BDABHN CCn1cc2c(n1)[C@@H](COC)CN(CC1CC1)C2 ZINC000096059895 172199115 /nfs/dbraw/zinc/19/91/15/172199115.db2.gz FWSGVTZVNKTQBV-CYBMUJFWSA-N 0 3 249.358 1.859 40 0 BDABHN CCn1cncc1CN1CCCC[C@@H]1CCO ZINC000013568259 172233438 /nfs/dbraw/zinc/23/34/38/172233438.db2.gz BMAMESFUABBTOQ-GFCCVEGCSA-N 0 3 237.347 1.640 40 0 BDABHN CCn1nc(C(F)(F)F)cc1CNC ZINC000072209739 172242447 /nfs/dbraw/zinc/24/24/47/172242447.db2.gz OQMTVEOUKOKJJU-UHFFFAOYSA-N 0 3 207.199 1.641 40 0 BDABHN CCn1nccc1CNCCCOC(C)C ZINC000162677552 172271381 /nfs/dbraw/zinc/27/13/81/172271381.db2.gz ZNCALACKDCPBTQ-UHFFFAOYSA-N 0 3 225.336 1.808 40 0 BDABHN CN1CCC([C@@H](C(N)=O)c2ccccc2)CC1 ZINC000352067573 173000196 /nfs/dbraw/zinc/00/01/96/173000196.db2.gz CYXZAUNTWNCHAB-ZDUSSCGKSA-N 0 3 232.327 1.597 40 0 BDABHN CN1CCC[C@H](C(=O)N2CCc3ccccc32)C1 ZINC000082321795 173039698 /nfs/dbraw/zinc/03/96/98/173039698.db2.gz VDAPXHHTACNXHX-ZDUSSCGKSA-N 0 3 244.338 1.918 40 0 BDABHN CN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccncc1F ZINC000096184250 173135264 /nfs/dbraw/zinc/13/52/64/173135264.db2.gz WZRKSNSHXBOGRL-NWDGAFQWSA-N 0 3 249.289 1.139 40 0 BDABHN CN1CCc2nc(NC[C@@H]3CCCO3)ncc2C1 ZINC000049474150 173173093 /nfs/dbraw/zinc/17/30/93/173173093.db2.gz JQZOVODKUHLQKM-NSHDSACASA-N 0 3 248.330 1.055 40 0 BDABHN C[NH2+]C[C@@H](O)c1cc([O-])ccc1Br ZINC000077284979 173365759 /nfs/dbraw/zinc/36/57/59/173365759.db2.gz SKZKBBVZWIUKHL-SECBINFHSA-N 0 3 246.104 1.408 40 0 in-vitro BDABHN COCCCNCc1cnn(CC(C)C)c1 ZINC000134776986 174248168 /nfs/dbraw/zinc/24/81/68/174248168.db2.gz POUVBLQCAIQXQT-UHFFFAOYSA-N 0 3 225.336 1.665 40 0 BDABHN COCCN1CCC[C@H](c2ccccn2)C1 ZINC000072381554 174308873 /nfs/dbraw/zinc/30/88/73/174308873.db2.gz JGVCNWJMZAKSTH-LBPRGKRZSA-N 0 3 220.316 1.907 40 0 BDABHN COCCNCC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000004969253 174331701 /nfs/dbraw/zinc/33/17/01/174331701.db2.gz HLZQRKRMRYSUIX-PHIMTYICSA-N 0 3 228.336 1.012 40 0 BDABHN COCCNCCOc1ccc2c(c1)CCC2 ZINC000041266943 174334015 /nfs/dbraw/zinc/33/40/15/174334015.db2.gz UZTZSNWNSCTXGV-UHFFFAOYSA-N 0 3 235.327 1.790 40 0 BDABHN COCCNCc1ccnn1CC(C)C ZINC000070631795 174335468 /nfs/dbraw/zinc/33/54/68/174335468.db2.gz QQCCQFSQINVSBF-UHFFFAOYSA-N 0 3 211.309 1.275 40 0 BDABHN COc1cccc(NC(=O)NCCN(C)C)c1 ZINC000013048398 175276069 /nfs/dbraw/zinc/27/60/69/175276069.db2.gz RHWRLPHRQUXHCC-UHFFFAOYSA-N 0 3 237.303 1.378 40 0 BDABHN COc1cccc([C@H](CN)N(C)C)c1OC ZINC000019796353 175294223 /nfs/dbraw/zinc/29/42/23/175294223.db2.gz ZUYLYQJNEQUPMI-JTQLQIEISA-N 0 3 224.304 1.265 40 0 BDABHN C[C@@H](c1ccccn1)N1CCCC[C@@H]1CO ZINC000072203955 176027878 /nfs/dbraw/zinc/02/78/78/176027878.db2.gz TZMPUWQLONXYTH-NWDGAFQWSA-N 0 3 220.316 1.989 40 0 BDABHN NC[C@@H](c1cccnc1)N1CCCCC1 ZINC000022171165 487970702 /nfs/dbraw/zinc/97/07/02/487970702.db2.gz CIIUJLFQGCDIQU-LBPRGKRZSA-N 0 3 205.305 1.567 40 0 BDABHN COC(=O)c1ccccc1N1CCNC[C@H]1C ZINC000039952484 536818769 /nfs/dbraw/zinc/81/87/69/536818769.db2.gz OFEVVVMZMLNELW-SNVBAGLBSA-N 0 3 234.299 1.271 40 0 BDABHN NC[C@H](c1ccccn1)N1CCCCC1 ZINC000019399286 398191515 /nfs/dbraw/zinc/19/15/15/398191515.db2.gz QIRZLLAMECDOKM-GFCCVEGCSA-N 0 3 205.305 1.567 40 0 BDABHN NCc1ccccc1NC(=O)C(F)(F)F ZINC000016449568 259307469 /nfs/dbraw/zinc/30/74/69/259307469.db2.gz IEEGGJKOCSUQOY-UHFFFAOYSA-N 0 3 218.178 1.646 40 0 BDABHN Cc1c(CN)nnn1Cc1ccccc1 ZINC000062283332 398248651 /nfs/dbraw/zinc/24/86/51/398248651.db2.gz LLRUXWGZZRCNEH-UHFFFAOYSA-N 0 3 202.261 1.094 40 0 BDABHN CCN(CC)CCn1ncc2ccccc2c1=O ZINC000005469657 342764499 /nfs/dbraw/zinc/76/44/99/342764499.db2.gz WBVDQYXTENJADO-UHFFFAOYSA-N 0 3 245.326 1.738 40 0 BDABHN CN1CCC(OC(=O)c2cccs2)CC1 ZINC000005677778 342768435 /nfs/dbraw/zinc/76/84/35/342768435.db2.gz VKCNIUQEUGECFL-UHFFFAOYSA-N 0 3 225.313 1.999 40 0 BDABHN O=C(CCN1CCC[C@@H](CO)C1)c1ccccc1 ZINC000043220485 342790999 /nfs/dbraw/zinc/79/09/99/342790999.db2.gz XWPDSOSNNQNOSM-CYBMUJFWSA-N 0 3 247.338 1.964 40 0 BDABHN c1cc([C@H]2CCCN2C2CCOCC2)n[nH]1 ZINC000019695454 187252529 /nfs/dbraw/zinc/25/25/29/187252529.db2.gz NZTHGLCNTMPTCR-GFCCVEGCSA-N 0 3 221.304 1.726 40 0 BDABHN Cc1ccc(CN(C)C(=O)[C@@H](N)C(C)C)cc1 ZINC000020264570 343263040 /nfs/dbraw/zinc/26/30/40/343263040.db2.gz ZHWPYDYXGGNALB-ZDUSSCGKSA-N 0 3 234.343 1.937 40 0 BDABHN Cc1cccc(CN(C(=O)CN)C2CC2)c1 ZINC000032013291 343290174 /nfs/dbraw/zinc/29/01/74/343290174.db2.gz PCPSPFLKLFSLJJ-UHFFFAOYSA-N 0 3 218.300 1.445 40 0 BDABHN CC(C)(C)[NH2+]CC(=O)c1ccc([O-])c(CO)c1 ZINC000035904942 343305233 /nfs/dbraw/zinc/30/52/33/343305233.db2.gz WHJAFZHZZCVHJI-UHFFFAOYSA-N 0 3 237.299 1.455 40 0 in-vitro BDABHN CC(C)(C)OC(=O)CCNCc1ccncc1 ZINC000047218966 343559241 /nfs/dbraw/zinc/55/92/41/343559241.db2.gz GGISBGUWNWCRAX-UHFFFAOYSA-N 0 3 236.315 1.903 40 0 BDABHN NCC(F)(CN)Cc1ccccc1Cl ZINC000585142218 343877007 /nfs/dbraw/zinc/87/70/07/343877007.db2.gz LKFCESUGNSHADP-UHFFFAOYSA-N 0 3 216.687 1.508 40 0 BDABHN CN(C(=O)C1CCN(C)CC1)c1ccccc1 ZINC000074713310 187277663 /nfs/dbraw/zinc/27/76/63/187277663.db2.gz UNTFIAXICBBHAY-UHFFFAOYSA-N 0 3 232.327 1.991 40 0 BDABHN CN1CCC[C@@H](C(=O)N2CCc3ccccc32)C1 ZINC000082321797 187281880 /nfs/dbraw/zinc/28/18/80/187281880.db2.gz VDAPXHHTACNXHX-CYBMUJFWSA-N 0 3 244.338 1.918 40 0 BDABHN CC(C)Cn1cc2c(c(CN)c1=O)CCCC2 ZINC000095097281 187286796 /nfs/dbraw/zinc/28/67/96/187286796.db2.gz VVBBSYWWDGNBTN-UHFFFAOYSA-N 0 3 234.343 1.842 40 0 BDABHN CCN1CCC2(CN(C(=O)C3CC(F)C3)C2)C1 ZINC000585099680 344132076 /nfs/dbraw/zinc/13/20/76/344132076.db2.gz WYTZAOCLMPYTEK-UHFFFAOYSA-N 0 3 240.322 1.289 40 0 BDABHN Cc1cccc(Cn2cncc2CN)c1 ZINC000085197332 344507314 /nfs/dbraw/zinc/50/73/14/344507314.db2.gz FKPPYHIBZJANER-UHFFFAOYSA-N 0 3 201.273 1.699 40 0 BDABHN O=C(CN1CCCCCC1)NC[C@@H]1CCCO1 ZINC000004968563 346258156 /nfs/dbraw/zinc/25/81/56/346258156.db2.gz NCOSXFCLEZAKOB-LBPRGKRZSA-N 0 3 240.347 1.158 40 0 BDABHN CCOc1cc2c(cc1OC)CNCC2 ZINC000004777496 346607522 /nfs/dbraw/zinc/60/75/22/346607522.db2.gz PZNFFJHHTABBMQ-UHFFFAOYSA-N 0 3 207.273 1.740 40 0 BDABHN Cc1cccc(OC[C@H](O)CN(C)C)c1C ZINC000026802569 179171047 /nfs/dbraw/zinc/17/10/47/179171047.db2.gz JCQGSSBEBGNYEX-GFCCVEGCSA-N 0 3 223.316 1.605 40 0 BDABHN Fc1cc(Cl)ccc1OC1CNC1 ZINC000038580870 348715033 /nfs/dbraw/zinc/71/50/33/348715033.db2.gz RIXSSHLYDVTWMR-UHFFFAOYSA-N 0 3 201.628 1.830 40 0 BDABHN CC(C)N(C(=O)CNC[C@H]1CCCO1)C(C)C ZINC000004969147 187986727 /nfs/dbraw/zinc/98/67/27/187986727.db2.gz OLVYDAARIPRNND-GFCCVEGCSA-N 0 3 242.363 1.400 40 0 BDABHN CSCC[C@H](N)C(=O)N1CCCCC1 ZINC000011754912 370750099 /nfs/dbraw/zinc/75/00/99/370750099.db2.gz WLSRFKYJRZEQFE-VIFPVBQESA-N 0 3 216.350 1.079 40 0 BDABHN CCC(=O)c1ccc(N2CCNCC2)nc1 ZINC000072225504 259533213 /nfs/dbraw/zinc/53/32/13/259533213.db2.gz NRUXKGBJMSWOCH-UHFFFAOYSA-N 0 3 219.288 1.084 40 0 BDABHN O=C(NCc1ccc(F)cc1)[C@@H]1CCCCN1 ZINC000019409010 182249961 /nfs/dbraw/zinc/24/99/61/182249961.db2.gz UAFCJOXCQNMXMP-LBPRGKRZSA-N 0 3 236.290 1.584 40 0 BDABHN O=C(N[C@H]1CNC[C@H]1F)OCc1ccccc1 ZINC000083317134 182341789 /nfs/dbraw/zinc/34/17/89/182341789.db2.gz KZWUUEWPRQZDNF-MNOVXSKESA-N 0 3 238.262 1.223 40 0 BDABHN OCC[C@@H]1CCCCN1Cc1ccncc1 ZINC000049801563 183092875 /nfs/dbraw/zinc/09/28/75/183092875.db2.gz XPXLFAQZPLERJX-ZDUSSCGKSA-N 0 3 220.316 1.819 40 0 BDABHN OCc1cc([C@H]2CCCN2CC2CC2)[nH]n1 ZINC000072350805 183162075 /nfs/dbraw/zinc/16/20/75/183162075.db2.gz IEKHMWOMMROBBU-GFCCVEGCSA-N 0 3 221.304 1.449 40 0 BDABHN CCCN1CC2CN(CCC)CC(C1)C2=O ZINC000034891799 169185457 /nfs/dbraw/zinc/18/54/57/169185457.db2.gz OMFLPCGPRUWPBC-UHFFFAOYSA-N 0 3 224.348 1.239 40 0 BDABHN c1cc(CNC2CC2)c2c(c1)OCCO2 ZINC000036167321 183348539 /nfs/dbraw/zinc/34/85/39/183348539.db2.gz KKPUSLZHVJJQHG-UHFFFAOYSA-N 0 3 205.257 1.710 40 0 BDABHN CCCN1CCc2ncnc(N(C)C)c2CC1 ZINC000096187684 169209383 /nfs/dbraw/zinc/20/93/83/169209383.db2.gz BASKBWAATRZNKN-UHFFFAOYSA-N 0 3 234.347 1.353 40 0 BDABHN c1ccc(-c2noc3c2CNCC3)cc1 ZINC000019373976 183385627 /nfs/dbraw/zinc/38/56/27/183385627.db2.gz FHEAXPKZNVSNLJ-UHFFFAOYSA-N 0 3 200.241 1.987 40 0 BDABHN CCC[C@@H](C)[C@]1(CCC)C(=N)NC(N)=NC1=O ZINC000001715235 169373367 /nfs/dbraw/zinc/37/33/67/169373367.db2.gz ODMNDEAYBLYSMW-PRHODGIISA-N 0 3 238.335 1.421 40 0 BDABHN CCC[C@H](NC)C(=O)c1cccc2c1OCO2 ZINC000095215390 169509866 /nfs/dbraw/zinc/50/98/66/169509866.db2.gz VLOXGPWMPMAHSR-JTQLQIEISA-N 0 3 235.283 1.986 40 0 in-vitro BDABHN C[C@H](N)C(=O)NCc1ccc(Cl)cc1Cl ZINC000057535995 383850619 /nfs/dbraw/zinc/85/06/19/383850619.db2.gz OKYCSOBYEBFALK-LURJTMIESA-N 0 3 247.125 1.957 40 0 BDABHN N[C@H](c1nnc[nH]1)c1cccc(C(F)(F)F)c1 ZINC000087878892 383871922 /nfs/dbraw/zinc/87/19/22/383871922.db2.gz MHFOHLNBBAHMLF-QMMMGPOBSA-N 0 3 242.204 1.872 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1ccc(F)cc1 ZINC000036134967 383872083 /nfs/dbraw/zinc/87/20/83/383872083.db2.gz OGQQMNZDRHQTAX-LBPRGKRZSA-N 0 3 238.306 1.767 40 0 BDABHN CC(C)[C@H](N)C(=O)N[C@H](C)c1nccs1 ZINC000070732430 383962317 /nfs/dbraw/zinc/96/23/17/383962317.db2.gz PDBJNJJEDKSRQO-SFYZADRCSA-N 0 3 227.333 1.304 40 0 BDABHN CC(C)N1CCC[C@@H](c2ccnc(N)n2)C1 ZINC000072356944 384012969 /nfs/dbraw/zinc/01/29/69/384012969.db2.gz KEIRCUXDMDLLRR-SNVBAGLBSA-N 0 3 220.320 1.647 40 0 BDABHN C[C@H](N)C(=O)N([C@@H](C)c1nccs1)C1CC1 ZINC000079436389 384146790 /nfs/dbraw/zinc/14/67/90/384146790.db2.gz XPRITXJMSHFDKO-YUMQZZPRSA-N 0 3 239.344 1.542 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)[C@H](C)c1ccccn1 ZINC000079421838 384141638 /nfs/dbraw/zinc/14/16/38/384141638.db2.gz HBOFJJLLTRGMQH-PWSUYJOCSA-N 0 3 235.331 1.584 40 0 BDABHN CC(C)N(Cc1ccncc1)C(=O)[C@H](C)N ZINC000079421859 384142407 /nfs/dbraw/zinc/14/24/07/384142407.db2.gz AEHLZWXWXWGGQG-JTQLQIEISA-N 0 3 221.304 1.166 40 0 BDABHN CC[C@@H](CO)NCc1cccc(OC)c1 ZINC000008326377 384199803 /nfs/dbraw/zinc/19/98/03/384199803.db2.gz NSPUCBFOLNRDTC-NSHDSACASA-N 0 3 209.289 1.556 40 0 BDABHN Cc1ccc([C@H]2CCCN(CCO)C2)nc1 ZINC000072381328 384216773 /nfs/dbraw/zinc/21/67/73/384216773.db2.gz KQZXWJZCXZNLEG-LBPRGKRZSA-N 0 3 220.316 1.562 40 0 BDABHN Cc1cc(C)nc(C2CCN(C)CC2)n1 ZINC000072381294 384217430 /nfs/dbraw/zinc/21/74/30/384217430.db2.gz JBZNETCFJMAFTK-UHFFFAOYSA-N 0 3 205.305 1.903 40 0 BDABHN CN(C)Cc1nc(CCSCN)cs1 ZINC000095869936 384402866 /nfs/dbraw/zinc/40/28/66/384402866.db2.gz PMULGRAOYPJFST-UHFFFAOYSA-N 0 3 231.390 1.397 40 0 BDABHN O=C1NCCC12CCN(Cc1ccoc1)CC2 ZINC000096046688 384427315 /nfs/dbraw/zinc/42/73/15/384427315.db2.gz DLNPVSORRQRIJH-UHFFFAOYSA-N 0 3 234.299 1.382 40 0 BDABHN CC(C)C(=O)N1CC[C@]2(CCN2CC2CC2)C1 ZINC000096228668 384447103 /nfs/dbraw/zinc/44/71/03/384447103.db2.gz QRXWRNDYILCRHC-AWEZNQCLSA-N 0 3 236.359 1.729 40 0 BDABHN CN1C[C@H](CO)[C@H](c2ccc(F)cc2)C1 ZINC000080490221 384781442 /nfs/dbraw/zinc/78/14/42/384781442.db2.gz ZMPBLBRIIUTUJO-PWSUYJOCSA-N 0 3 209.264 1.463 40 0 BDABHN CN1CCC(O)(c2cc(F)cc(F)c2)CC1 ZINC000055192406 384873024 /nfs/dbraw/zinc/87/30/24/384873024.db2.gz VRBYAVKKOBUNGO-UHFFFAOYSA-N 0 3 227.254 1.878 40 0 BDABHN CC(C)COC[C@@H](O)CNCc1ccccc1 ZINC000026897866 384886772 /nfs/dbraw/zinc/88/67/72/384886772.db2.gz CGXXPDXKMSVIBS-AWEZNQCLSA-N 0 3 237.343 1.810 40 0 BDABHN Cc1ccc(CN2CC[C@@H]3NC(=O)C[C@H]32)s1 ZINC000107251462 384959527 /nfs/dbraw/zinc/95/95/27/384959527.db2.gz KRRHHNIMYDBJNW-WDEREUQCSA-N 0 3 236.340 1.519 40 0 BDABHN C[C@H](N)c1cc2c([nH]c1=O)CCCCC2 ZINC000072226562 385124581 /nfs/dbraw/zinc/12/45/81/385124581.db2.gz GSOKJNGNGZTRTF-QMMMGPOBSA-N 0 3 206.289 1.664 40 0 BDABHN c1cnc(N2CCOCC2)c([C@@H]2CCCCN2)c1 ZINC000072216234 385092746 /nfs/dbraw/zinc/09/27/46/385092746.db2.gz QTCZPIBEWSBKQO-ZDUSSCGKSA-N 0 3 247.342 1.733 40 0 BDABHN NCc1cnn(CC(F)(F)C(F)(F)F)c1 ZINC000096509090 385237832 /nfs/dbraw/zinc/23/78/32/385237832.db2.gz VXLIZNYEANOVSR-UHFFFAOYSA-N 0 3 229.152 1.539 40 0 BDABHN CN[C@@H]1CCc2c1cnn2C1CCOCC1 ZINC000095098089 385483350 /nfs/dbraw/zinc/48/33/50/385483350.db2.gz YZBYINKFFJAPIC-LLVKDONJSA-N 0 3 221.304 1.441 40 0 BDABHN COCCCNCc1cnc(NC(C)C)nc1 ZINC000062717645 385723687 /nfs/dbraw/zinc/72/36/87/385723687.db2.gz OFUXZBKBJDYMCK-UHFFFAOYSA-N 0 3 238.335 1.423 40 0 BDABHN CC(C)n1ccnc1[C@@H](N)[C@H]1CCCOC1 ZINC000242648992 386526473 /nfs/dbraw/zinc/52/64/73/386526473.db2.gz RPJSBYXOKWUVIT-QWRGUYRKSA-N 0 3 223.320 1.890 40 0 BDABHN CO[C@H]1Cn2cccc2CN(C(C)C)C1 ZINC000248031530 386740864 /nfs/dbraw/zinc/74/08/64/386740864.db2.gz XQZXSUKWUNYVTD-LBPRGKRZSA-N 0 3 208.305 1.727 40 0 BDABHN CCN(CC[C@H]1CCOC1)CC(N)=O ZINC000331079261 386957339 /nfs/dbraw/zinc/95/73/39/386957339.db2.gz YARRYMTWQGOVSZ-VIFPVBQESA-N 0 3 200.282 1.270 40 0 BDABHN CC(C)n1cc(CNCCN(C)C)cn1 ZINC000226645206 387856925 /nfs/dbraw/zinc/85/69/25/387856925.db2.gz MQKDGZBJPAYXLS-UHFFFAOYSA-N 0 3 210.325 1.115 40 0 BDABHN CC[C@@H](C)n1nccc1CNCCCCO ZINC000256055154 387862725 /nfs/dbraw/zinc/86/27/25/387862725.db2.gz ZLMWFKSYUVBGGS-LLVKDONJSA-N 0 3 225.336 1.716 40 0 BDABHN CCn1ccnc1[C@H](N)[C@@H]1CCCOC1 ZINC000083721110 256562306 /nfs/dbraw/zinc/56/23/06/256562306.db2.gz ZIUURKZUGRXXDW-NXEZZACHSA-N 0 3 209.293 1.329 40 0 BDABHN NCCS(=O)(=O)Cc1ccccc1Cl ZINC000026509233 388441760 /nfs/dbraw/zinc/44/17/60/388441760.db2.gz NSNUZMQZTWOFFX-UHFFFAOYSA-N 0 3 233.720 1.214 40 0 BDABHN CC(C)Nc1ncc(CNC2CC2)cn1 ZINC000062717627 388655908 /nfs/dbraw/zinc/65/59/08/388655908.db2.gz WXCDZCLXDDBVNX-UHFFFAOYSA-N 0 3 206.293 1.549 40 0 BDABHN N[C@H]1CCCc2[nH]nc(C(F)(F)F)c21 ZINC000082825931 388731215 /nfs/dbraw/zinc/73/12/15/388731215.db2.gz FOXVBBIJILXKSI-BYPYZUCNSA-N 0 3 205.183 1.765 40 0 BDABHN COc1ccc([C@@H](N)c2n[nH]c(C(C)C)n2)cc1 ZINC000095533652 388777580 /nfs/dbraw/zinc/77/75/80/388777580.db2.gz QBNIEZCOOHQFSH-LLVKDONJSA-N 0 3 246.314 1.985 40 0 BDABHN C[C@@H]1CN(c2ccc(Cl)cn2)CCN1 ZINC000052783325 132362471 /nfs/dbraw/zinc/36/24/71/132362471.db2.gz QOECGVDYZAXYTF-MRVPVSSYSA-N 0 3 211.696 1.533 40 0 BDABHN C[C@H]1CN(CCO)CCN1c1ccccc1 ZINC000031938338 132334685 /nfs/dbraw/zinc/33/46/85/132334685.db2.gz XUUWFNWHQSONHA-LBPRGKRZSA-N 0 3 220.316 1.189 40 0 in-vitro BDABHN CSc1nc(Cl)cc(N2CCNCC2)n1 ZINC000072203122 132396290 /nfs/dbraw/zinc/39/62/90/132396290.db2.gz DYVHKSNMQBNOOF-UHFFFAOYSA-N 0 3 244.751 1.262 40 0 BDABHN Cc1cnc(N2CCN[C@@H](C)C2)nc1Cl ZINC000072203413 132396483 /nfs/dbraw/zinc/39/64/83/132396483.db2.gz JHEURMRMMBAQQM-QMMMGPOBSA-N 0 3 226.711 1.237 40 0 BDABHN CC(C)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257285283 167031754 /nfs/dbraw/zinc/03/17/54/167031754.db2.gz PGLDKGUCUXEUAE-CHWSQXEVSA-N 0 3 239.290 1.658 40 0 BDABHN CC(C)NC1CN(C(=O)OC(C)(C)C)C1 ZINC000070906104 167095704 /nfs/dbraw/zinc/09/57/04/167095704.db2.gz DRLGAXOTTPDTQZ-UHFFFAOYSA-N 0 3 214.309 1.604 40 0 BDABHN CCN1C=CC(=c2nc3c(o2)=CC(=N)C=C3)C=C1 ZINC000409416120 411198494 /nfs/dbraw/zinc/19/84/94/411198494.db2.gz CFJSPADDZQUMFI-UHFFFAOYSA-N 0 3 239.278 1.015 40 0 BDABHN CCn1nc(N)cc1CN1CCCC[C@@H]1C ZINC000408717394 411258245 /nfs/dbraw/zinc/25/82/45/411258245.db2.gz ZKTAGXCYRVNOHW-JTQLQIEISA-N 0 3 222.336 1.860 40 0 BDABHN CC1([C@@H](N)Cc2c[nH]c3ccccc23)OCCO1 ZINC000002044836 168071914 /nfs/dbraw/zinc/07/19/14/168071914.db2.gz LIIUBAAOXQOUJT-ZDUSSCGKSA-N 0 3 246.310 1.801 40 0 BDABHN CC(C)n1nc(CN(C)C)c2c1CNCC2 ZINC000306128052 411509011 /nfs/dbraw/zinc/50/90/11/411509011.db2.gz GOTGQYDUCFPOLK-UHFFFAOYSA-N 0 3 222.336 1.171 40 0 BDABHN CCNCC(=O)Nc1c(C)ccc(O)c1C ZINC000030731121 170109708 /nfs/dbraw/zinc/10/97/08/170109708.db2.gz YITCMQBVWIHTTA-UHFFFAOYSA-N 0 3 222.288 1.557 40 0 world BDABHN CCOC(=O)C[C@H](N)Cc1ccccc1O ZINC000199566801 170233568 /nfs/dbraw/zinc/23/35/68/170233568.db2.gz KSFGTHNYJKUWHF-SNVBAGLBSA-N 0 3 223.272 1.215 40 0 BDABHN CCOCCN1CCC[C@H](Cc2cc[nH]n2)C1 ZINC000257253364 170399453 /nfs/dbraw/zinc/39/94/53/170399453.db2.gz JYPGHPLGFHOVRY-GFCCVEGCSA-N 0 3 237.347 1.701 40 0 BDABHN C[C@@H]1CCCCN1Cc1cc(N)nn1C ZINC000408717134 411904422 /nfs/dbraw/zinc/90/44/22/411904422.db2.gz WDCJVLGDBRASLM-SECBINFHSA-N 0 3 208.309 1.377 40 0 BDABHN CC[C@H](C(=O)OC)N1C[C@@H](C)C[C@H](C)C1 ZINC000035655757 171241667 /nfs/dbraw/zinc/24/16/67/171241667.db2.gz JDLXWZOSNRKHLR-GARJFASQSA-N 0 3 213.321 1.916 40 0 BDABHN CC[C@H](C)[C@@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510447 171372716 /nfs/dbraw/zinc/37/27/16/171372716.db2.gz JQTFBPXJFVGEPQ-OIBJUYFYSA-N 0 3 232.287 1.776 40 0 BDABHN CCn1cc(-c2nc(CN)cs2)c(C)n1 ZINC000095093941 172149430 /nfs/dbraw/zinc/14/94/30/172149430.db2.gz PZAIDNKXPGJPTG-UHFFFAOYSA-N 0 3 222.317 1.794 40 0 BDABHN CN(C)C(=O)c1ccc(CN2CCCC2)cc1 ZINC000010366234 172389814 /nfs/dbraw/zinc/38/98/14/172389814.db2.gz XRHPHIVEELEYLV-UHFFFAOYSA-N 0 3 232.327 1.984 40 0 BDABHN CNCC(=O)N1CCC[C@@H](c2cccc(C)n2)C1 ZINC000072383406 173326320 /nfs/dbraw/zinc/32/63/20/173326320.db2.gz JSQRWVAVNZELBT-GFCCVEGCSA-N 0 3 247.342 1.315 40 0 BDABHN COC(=O)c1cccc2c1OCC[C@H]2N ZINC000016082978 173897718 /nfs/dbraw/zinc/89/77/18/173897718.db2.gz HABSOTRIGFLRPC-SECBINFHSA-N 0 3 207.229 1.256 40 0 BDABHN COCCN1CCC(n2nc(C)cc2C)CC1 ZINC000072367889 174305648 /nfs/dbraw/zinc/30/56/48/174305648.db2.gz BGNHJUNJYXUGGS-UHFFFAOYSA-N 0 3 237.347 1.783 40 0 BDABHN COCCN1CCC[C@@H](c2ccccn2)C1 ZINC000072381555 174306551 /nfs/dbraw/zinc/30/65/51/174306551.db2.gz JGVCNWJMZAKSTH-GFCCVEGCSA-N 0 3 220.316 1.907 40 0 BDABHN COCCNCC(=O)N1[C@H](C)CCC[C@H]1C ZINC000004969255 174331122 /nfs/dbraw/zinc/33/11/22/174331122.db2.gz HLZQRKRMRYSUIX-GHMZBOCLSA-N 0 3 228.336 1.012 40 0 BDABHN COCCNCc1ccn(C(C)(C)C)c1 ZINC000223695711 174335807 /nfs/dbraw/zinc/33/58/07/174335807.db2.gz PLAJJCQPJRIAAU-UHFFFAOYSA-N 0 3 210.321 1.979 40 0 BDABHN C[C@@H](c1ccccn1)N(C(=O)CN)C1CC1 ZINC000079421800 176025778 /nfs/dbraw/zinc/02/57/78/176025778.db2.gz VNKNPDZPCDERBJ-VIFPVBQESA-N 0 3 219.288 1.092 40 0 BDABHN C[C@@H]1CS(=O)(=O)c2ccccc2[C@@H]1N ZINC000035755629 176349468 /nfs/dbraw/zinc/34/94/68/176349468.db2.gz NKQDYSFBXSCBFA-GMSGAONNSA-N 0 3 211.286 1.110 40 0 BDABHN C[C@H](N)C(=O)NCc1ccc(Cl)c(Cl)c1 ZINC000057536002 176749470 /nfs/dbraw/zinc/74/94/70/176749470.db2.gz LVWBOZRNIFQQNA-LURJTMIESA-N 0 3 247.125 1.957 40 0 BDABHN C[C@H](c1ccc(F)cc1)N(C(=O)CN)C1CC1 ZINC000079421203 177034296 /nfs/dbraw/zinc/03/42/96/177034296.db2.gz XYGUUUJMNWHOHC-SECBINFHSA-N 0 3 236.290 1.836 40 0 BDABHN C[C@H](c1ccccn1)N(CCO)C1CC1 ZINC000079421746 177043646 /nfs/dbraw/zinc/04/36/46/177043646.db2.gz UKWMZJHUYLTXTR-SNVBAGLBSA-N 0 3 206.289 1.599 40 0 BDABHN C[C@H](c1ccccn1)N1CCCC[C@@H]1CO ZINC000072203956 177043831 /nfs/dbraw/zinc/04/38/31/177043831.db2.gz TZMPUWQLONXYTH-VXGBXAGGSA-N 0 3 220.316 1.989 40 0 BDABHN CCN(CC)CCNCc1ccccn1 ZINC000019919685 520687951 /nfs/dbraw/zinc/68/79/51/520687951.db2.gz NTYBDAULOJMFNT-UHFFFAOYSA-N 0 3 207.321 1.513 40 0 BDABHN COCCNCc1ccc(Cc2ccco2)n1C ZINC000226021353 523951860 /nfs/dbraw/zinc/95/18/60/523951860.db2.gz CUOCJBBFEABXJX-UHFFFAOYSA-N 0 3 248.326 1.945 40 0 BDABHN Cc1cccc(Cc2cn(C)c(N)n2)c1 ZINC000199550874 524472807 /nfs/dbraw/zinc/47/28/07/524472807.db2.gz NUYHQVOBYFPTIV-UHFFFAOYSA-N 0 3 201.273 1.902 40 0 BDABHN COC(=O)c1ccccc1N1CCN[C@H](C)C1 ZINC000039952496 536819132 /nfs/dbraw/zinc/81/91/32/536819132.db2.gz ZTDQGCYWRDUEKR-SNVBAGLBSA-N 0 3 234.299 1.271 40 0 BDABHN CN(C)CCNC(=O)c1ccc2c(c1)CCCC2 ZINC000074946454 592309984 /nfs/dbraw/zinc/30/99/84/592309984.db2.gz ITFDMLCMKDHNJV-UHFFFAOYSA-N 0 3 246.354 1.857 40 0 BDABHN Clc1cccc(OC[C@@H]2CNCCO2)c1 ZINC000070834082 398139989 /nfs/dbraw/zinc/13/99/89/398139989.db2.gz QPDQOUDOOAATJB-NSHDSACASA-N 0 3 227.691 1.707 40 0 BDABHN COCc1nc([C@H]2CCCN2C)cc(=O)[n-]1 ZINC000072209946 259316130 /nfs/dbraw/zinc/31/61/30/259316130.db2.gz WSELIIAPSQNLNG-SECBINFHSA-N 0 3 223.276 1.095 40 0 BDABHN COCc1nc([C@H]2CCC[N@@H+]2C)cc(=O)[n-]1 ZINC000072209946 259316132 /nfs/dbraw/zinc/31/61/32/259316132.db2.gz WSELIIAPSQNLNG-SECBINFHSA-N 0 3 223.276 1.095 40 0 BDABHN COCc1nc([C@H]2CCC[N@H+]2C)cc(=O)[n-]1 ZINC000072209946 259316133 /nfs/dbraw/zinc/31/61/33/259316133.db2.gz WSELIIAPSQNLNG-SECBINFHSA-N 0 3 223.276 1.095 40 0 BDABHN CCOc1cc(CNC[C@H](C)O)ccc1OC ZINC000008254358 342797285 /nfs/dbraw/zinc/79/72/85/342797285.db2.gz LMMYOKIGQFGZSX-JTQLQIEISA-N 0 3 239.315 1.564 40 0 BDABHN COc1ccc(OC[C@@H]2CNCCO2)cc1 ZINC000011587415 342841497 /nfs/dbraw/zinc/84/14/97/342841497.db2.gz CPIIBXDVKCDHMA-LBPRGKRZSA-N 0 3 223.272 1.062 40 0 BDABHN Clc1ccc(OC[C@@H]2CNCCO2)cc1 ZINC000011587419 342841573 /nfs/dbraw/zinc/84/15/73/342841573.db2.gz ILWYNRKIVGWHEG-NSHDSACASA-N 0 3 227.691 1.707 40 0 BDABHN CCOC[C@H]1CN(CC2CC2)Cc2cnn(C)c21 ZINC000096060093 398312539 /nfs/dbraw/zinc/31/25/39/398312539.db2.gz SONKXFUNRVFJMJ-CYBMUJFWSA-N 0 3 249.358 1.766 40 0 BDABHN CC(C)C[C@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000019422188 187206545 /nfs/dbraw/zinc/20/65/45/187206545.db2.gz KDRVLCAYVALHSW-QWRGUYRKSA-N 0 3 212.337 1.618 40 0 BDABHN CN1CCC=C(COC(=O)C(C)(C)C)C1 ZINC000001719724 187245259 /nfs/dbraw/zinc/24/52/59/187245259.db2.gz RODBCBOWDFPOOY-UHFFFAOYSA-N 0 3 211.305 1.838 40 0 BDABHN CSc1ccc(CN(C)C(=O)[C@H](C)N)cc1 ZINC000037798967 187260568 /nfs/dbraw/zinc/26/05/68/187260568.db2.gz FLBMCJGITVNEHL-VIFPVBQESA-N 0 3 238.356 1.714 40 0 BDABHN C[C@@H](N)c1ccc(-c2ccncc2)[nH]c1=O ZINC000253536061 349853426 /nfs/dbraw/zinc/85/34/26/349853426.db2.gz GBYDBOPSAXQUOD-MRVPVSSYSA-N 0 3 215.256 1.869 40 0 BDABHN CNCc1cnn(CC2CC(F)(F)C2)c1 ZINC000383400643 343810502 /nfs/dbraw/zinc/81/05/02/343810502.db2.gz SAUJKVUXWBRWOB-UHFFFAOYSA-N 0 3 215.247 1.648 40 0 BDABHN CC(C)[C@@H](N)c1nc(-c2cccnc2)n[nH]1 ZINC000095534725 187287341 /nfs/dbraw/zinc/28/73/41/187287341.db2.gz ZGGIALRZKSIUOT-SECBINFHSA-N 0 3 217.276 1.523 40 0 BDABHN CO[C@@]1(COc2ccccc2)CNCCOC1 ZINC000585269095 344388291 /nfs/dbraw/zinc/38/82/91/344388291.db2.gz JXWJUZAMWKDPRI-ZDUSSCGKSA-N 0 3 237.299 1.070 40 0 BDABHN COc1ccc(CN2C[C@H](O)C(C)(C)C2)cc1 ZINC000335796162 187304307 /nfs/dbraw/zinc/30/43/07/187304307.db2.gz VPFRKLVMPRESEZ-ZDUSSCGKSA-N 0 3 235.327 1.898 40 0 BDABHN Cc1cccc(C)c1OC[C@@H](O)CN(C)C ZINC000005883955 179047518 /nfs/dbraw/zinc/04/75/18/179047518.db2.gz XZCXFOIIDDPGMK-LBPRGKRZSA-N 0 3 223.316 1.605 40 0 BDABHN CC(C)N1CC[C@@H](CO)N(C)c2cccnc2C1 ZINC000225496536 187320686 /nfs/dbraw/zinc/32/06/86/187320686.db2.gz FPPGMJBBFXOMIT-LBPRGKRZSA-N 0 3 249.358 1.493 40 0 biogenic,in-vitro BDABHN O=C(c1cc(F)ccc1F)N1CCCNCC1 ZINC000019475674 347516457 /nfs/dbraw/zinc/51/64/57/347516457.db2.gz LBYKWFFXRNGVDN-UHFFFAOYSA-N 0 3 240.253 1.400 40 0 BDABHN Cc1ccc(CN(C)C(=O)[C@H](C)N)cc1 ZINC000020264565 347517499 /nfs/dbraw/zinc/51/74/99/347517499.db2.gz LMYFPMBEMRMJDQ-JTQLQIEISA-N 0 3 206.289 1.301 40 0 BDABHN Cc1ccccc1Cn1cnc(CN)c1 ZINC000071508256 179294363 /nfs/dbraw/zinc/29/43/63/179294363.db2.gz AJWWXMOMRFLJEN-UHFFFAOYSA-N 0 3 201.273 1.699 40 0 BDABHN CO[C@H]1CN[C@@H](c2nc3ccccc3n2C)C1 ZINC000036895870 259412934 /nfs/dbraw/zinc/41/29/34/259412934.db2.gz IQGFSCUPFDVPHW-MWLCHTKSSA-N 0 3 231.299 1.623 40 0 BDABHN COC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc21 ZINC000001842823 363071803 /nfs/dbraw/zinc/07/18/03/363071803.db2.gz YFEDJMLMWJSRJJ-SNVBAGLBSA-N 0 3 248.282 1.392 40 0 in-man BDABHN CN(C)[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000016697524 353565385 /nfs/dbraw/zinc/56/53/85/353565385.db2.gz QDGMWECEVJXVJU-ZDUSSCGKSA-N 0 3 248.326 1.959 40 0 BDABHN N[C@H](Cc1ccccc1)c1n[nH]c(C2CC2)n1 ZINC000041161503 358742041 /nfs/dbraw/zinc/74/20/41/358742041.db2.gz ZZVPJASANGNIJU-LLVKDONJSA-N 0 3 228.299 1.925 40 0 BDABHN NCC(=O)N(Cc1ccc(Cl)nc1)C1CC1 ZINC000079421541 181348590 /nfs/dbraw/zinc/34/85/90/181348590.db2.gz HKNOSOUUZOXKRZ-UHFFFAOYSA-N 0 3 239.706 1.185 40 0 BDABHN C[C@@H](N)c1ccc(-c2ccccn2)[nH]c1=O ZINC000253536009 370175369 /nfs/dbraw/zinc/17/53/69/370175369.db2.gz BYPGXMQCYDGFMX-MRVPVSSYSA-N 0 3 215.256 1.869 40 0 BDABHN C[C@@H](N)c1ccc(-c2cccnc2)[nH]c1=O ZINC000253536634 370176503 /nfs/dbraw/zinc/17/65/03/370176503.db2.gz ZFTKRKRRTAGGAK-MRVPVSSYSA-N 0 3 215.256 1.869 40 0 BDABHN OCCN(C[C@H]1COc2ccccc2O1)C1CC1 ZINC000048065502 183067975 /nfs/dbraw/zinc/06/79/75/183067975.db2.gz HVTNANVHJNGBOX-LBPRGKRZSA-N 0 3 249.310 1.283 40 0 BDABHN CN(C)C[C@@H]1C(=O)[C@H]2C[C@@H]1[C@H]1CCC[C@H]21 ZINC000035485312 383859154 /nfs/dbraw/zinc/85/91/54/383859154.db2.gz NGVULNLBXHSZGF-SVNGYHJRSA-N 0 3 207.317 1.799 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1ccsc1 ZINC000035719302 383874706 /nfs/dbraw/zinc/87/47/06/383874706.db2.gz KHRSRDHCOXFDNI-JTQLQIEISA-N 0 3 226.345 1.690 40 0 BDABHN NC[C@H](c1cccnc1)N1CCCCC1 ZINC000022171162 383991129 /nfs/dbraw/zinc/99/11/29/383991129.db2.gz CIIUJLFQGCDIQU-GFCCVEGCSA-N 0 3 205.305 1.567 40 0 BDABHN CN1CCC(O)(c2ccc3c[nH]nc3c2)CC1 ZINC000002526931 383971768 /nfs/dbraw/zinc/97/17/68/383971768.db2.gz SCNVGEGJAFVYTO-UHFFFAOYSA-N 0 3 231.299 1.476 40 0 BDABHN NC[C@@H](N)c1cccc(Cl)c1Cl ZINC000035677005 384088963 /nfs/dbraw/zinc/08/89/63/384088963.db2.gz OOXAINRQIVQQDU-SSDOTTSWSA-N 0 3 205.088 1.952 40 0 BDABHN CC(C)(C)c1noc(-c2ccc[nH]c2=NN)n1 ZINC000070451573 384109397 /nfs/dbraw/zinc/10/93/97/384109397.db2.gz SQHOLLFPXYCEPT-UHFFFAOYSA-N 0 3 233.275 1.715 40 0 BDABHN FC(F)(F)c1cccc([C@@H]2CNCCN2)c1 ZINC000039363559 384115082 /nfs/dbraw/zinc/11/50/82/384115082.db2.gz YFYVJMADMDQPCS-JTQLQIEISA-N 0 3 230.233 1.939 40 0 BDABHN Cc1ccsc1CN(C(=O)[C@H](C)N)C1CC1 ZINC000079436449 384146539 /nfs/dbraw/zinc/14/65/39/384146539.db2.gz UYWJHHRNBNDJEO-VIFPVBQESA-N 0 3 238.356 1.895 40 0 BDABHN C[C@H](N)C(=O)NCc1cc(Cl)ccc1Cl ZINC000079420253 384142325 /nfs/dbraw/zinc/14/23/25/384142325.db2.gz XXGNSYRZPPXHBC-LURJTMIESA-N 0 3 247.125 1.957 40 0 BDABHN CC[C@H](c1ccccc1)N(C)C(=O)CN ZINC000079421167 384145350 /nfs/dbraw/zinc/14/53/50/384145350.db2.gz LMHWPXZDSIUHDR-LLVKDONJSA-N 0 3 206.289 1.555 40 0 BDABHN CCc1ccc2c(c1)c(=O)c1c(n2C)CCNC1 ZINC000072221274 384200552 /nfs/dbraw/zinc/20/05/52/384200552.db2.gz CMXADELVEABFMJ-UHFFFAOYSA-N 0 3 242.322 1.747 40 0 BDABHN NCc1cn(Cc2ccccc2F)cn1 ZINC000071509268 384232622 /nfs/dbraw/zinc/23/26/22/384232622.db2.gz WLDBUMLGUIPEBX-UHFFFAOYSA-N 0 3 205.236 1.529 40 0 BDABHN CCOc1ccc(-n2cnc(CN)c2)cc1 ZINC000082536000 384237175 /nfs/dbraw/zinc/23/71/75/384237175.db2.gz REXNDMJESMZDTB-UHFFFAOYSA-N 0 3 217.272 1.730 40 0 BDABHN CN(C)CCOc1ccc2c(c1)CCC2=O ZINC000001567711 384401748 /nfs/dbraw/zinc/40/17/48/384401748.db2.gz QNQRSQUIJFKQPW-UHFFFAOYSA-N 0 3 219.284 1.756 40 0 BDABHN Cc1ccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3C)o1 ZINC000096056465 384428314 /nfs/dbraw/zinc/42/83/14/384428314.db2.gz XTRHBLLUHHOJGJ-CHWSQXEVSA-N 0 3 248.326 1.783 40 0 BDABHN CN(C)Cc1cnc2n1CCN(CC1CC1)CC2 ZINC000096196816 384443743 /nfs/dbraw/zinc/44/37/43/384443743.db2.gz IFGNWEIUEKYSQS-UHFFFAOYSA-N 0 3 248.374 1.213 40 0 BDABHN CC(C)(C)OC(=O)N1Cc2ncccc2[C@@H](N)C1 ZINC000097463353 384526073 /nfs/dbraw/zinc/52/60/73/384526073.db2.gz HWFQJVDKHIDJJT-JTQLQIEISA-N 0 3 249.314 1.832 40 0 BDABHN COC1C(=O)c2ccccc2N1C(C)=O ZINC000104266024 384819187 /nfs/dbraw/zinc/81/91/87/384819187.db2.gz WFXSQCCFTHSZRC-NSHDSACASA-N 0 3 205.213 1.208 40 0 BDABHN Cc1ccc(Cn2cnc(CN)c2)cc1 ZINC000071508258 384939837 /nfs/dbraw/zinc/93/98/37/384939837.db2.gz AZHBVUXQQAVVHU-UHFFFAOYSA-N 0 3 201.273 1.699 40 0 BDABHN COc1ccccc1C[C@@H]1CNCCO1 ZINC000083986643 384964832 /nfs/dbraw/zinc/96/48/32/384964832.db2.gz OCETYPNJHFHINV-LLVKDONJSA-N 0 3 207.273 1.226 40 0 BDABHN Cc1nc([C@@H](N)c2ccc(Cl)cc2)n[nH]1 ZINC000095533927 385036747 /nfs/dbraw/zinc/03/67/47/385036747.db2.gz FVCBOYUCIYRIPQ-VIFPVBQESA-N 0 3 222.679 1.815 40 0 BDABHN CC(C)[C@@H]([NH3+])c1nnc(-c2ccco2)[n-]1 ZINC000095534697 385047106 /nfs/dbraw/zinc/04/71/06/385047106.db2.gz XKEGGZNCYOFMDO-MRVPVSSYSA-N 0 3 206.249 1.721 40 0 BDABHN COC(=O)[C@]12CC1C(=O)c1cc(F)ccc1O2 ZINC000085392958 385158646 /nfs/dbraw/zinc/15/86/46/385158646.db2.gz DPMOBOCMRVWCJX-UFBFGSQYSA-N 0 3 236.198 1.333 40 0 BDABHN c1nc(N2CCCCCC2)nc2c1CNCC2 ZINC000096517159 385255053 /nfs/dbraw/zinc/25/50/53/385255053.db2.gz YDWVCRUINIRKOK-UHFFFAOYSA-N 0 3 232.331 1.503 40 0 BDABHN CCS(=O)(=O)[C@H](C)[C@H](N)C(C)(C)C ZINC000096524852 385278216 /nfs/dbraw/zinc/27/82/16/385278216.db2.gz HJMQQCDHLRTZNJ-SFYZADRCSA-N 0 3 207.339 1.183 40 0 BDABHN Nc1cccn(C2CCN(C3CC3)CC2)c1=O ZINC000095097357 385424300 /nfs/dbraw/zinc/42/43/00/385424300.db2.gz HEFMAJGAHIOCGX-UHFFFAOYSA-N 0 3 233.315 1.230 40 0 BDABHN O=C(C1CCCCC1)N1CCCNCC1 ZINC000019679926 385514380 /nfs/dbraw/zinc/51/43/80/385514380.db2.gz YRVBFTVRKHGFKS-UHFFFAOYSA-N 0 3 210.321 1.389 40 0 BDABHN CO[C@@H]1CN[C@H](c2nc3ccccc3n2C)C1 ZINC000036895867 385590616 /nfs/dbraw/zinc/59/06/16/385590616.db2.gz IQGFSCUPFDVPHW-ONGXEEELSA-N 0 3 231.299 1.623 40 0 BDABHN c1cncc(CO[C@@H]2CC[C@@H]3NCCO[C@@H]23)c1 ZINC000306143175 385991105 /nfs/dbraw/zinc/99/11/05/385991105.db2.gz XVASXYMEOKXDKT-YNEHKIRRSA-N 0 3 234.299 1.118 40 0 BDABHN CN[C@@H](CO)c1ccccc1C(F)(F)F ZINC000038121317 386122599 /nfs/dbraw/zinc/12/25/99/386122599.db2.gz SRYNPPRXFZPEER-VIFPVBQESA-N 0 3 219.206 1.958 40 0 BDABHN CN1C[C@H](CO)[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000225609339 386675466 /nfs/dbraw/zinc/67/54/66/386675466.db2.gz SWAUYCLOTDOUDN-GHMZBOCLSA-N 0 3 235.283 1.053 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccccc1 ZINC000144231327 387579776 /nfs/dbraw/zinc/57/97/76/387579776.db2.gz VNJDWHIKXSJJGX-VXGBXAGGSA-N 0 3 219.284 1.505 40 0 BDABHN CCN(CC)CCNCc1cc(C)nn1C ZINC000084243682 387855160 /nfs/dbraw/zinc/85/51/60/387855160.db2.gz KPLNQZFOGWTDLZ-UHFFFAOYSA-N 0 3 224.352 1.160 40 0 BDABHN CC[C@@H](C)n1nccc1CNCCN(C)C ZINC000256050186 387858077 /nfs/dbraw/zinc/85/80/77/387858077.db2.gz DBQVUVNYEYSQCC-LLVKDONJSA-N 0 3 224.352 1.505 40 0 BDABHN CC(C)n1nc(C2CC2)cc1CNCCO ZINC000256054826 387863363 /nfs/dbraw/zinc/86/33/63/387863363.db2.gz XYZXWQIJFDQYJJ-UHFFFAOYSA-N 0 3 223.320 1.423 40 0 BDABHN CC(C)N(C)Cc1cnc2n1CCN[C@@H]2C ZINC000107491731 388616663 /nfs/dbraw/zinc/61/66/63/388616663.db2.gz MGTIVKYUTVTQBE-SNVBAGLBSA-N 0 3 222.336 1.388 40 0 BDABHN CC(C)NCc1cnc(NC(C)C)nc1 ZINC000062717635 388655706 /nfs/dbraw/zinc/65/57/06/388655706.db2.gz RWYDZCMVSDZZNL-UHFFFAOYSA-N 0 3 208.309 1.795 40 0 BDABHN COC(=O)c1cccc(N2CCN[C@@H](C)C2)c1 ZINC000039952495 132347096 /nfs/dbraw/zinc/34/70/96/132347096.db2.gz BTZCQJSKLLSXLC-JTQLQIEISA-N 0 3 234.299 1.271 40 0 BDABHN COc1cc(OC)c(CN)cc1Cl ZINC000062702154 175006911 /nfs/dbraw/zinc/00/69/11/175006911.db2.gz YAJCEJOBBQPVBM-UHFFFAOYSA-N 0 3 201.653 1.816 40 0 BDABHN CCN(CC)CCNCc1cn(CC)nc1C ZINC000256050417 169779785 /nfs/dbraw/zinc/77/97/85/169779785.db2.gz DYONJOAYVSFRDJ-UHFFFAOYSA-N 0 3 238.379 1.643 40 0 BDABHN CCN[C@@H](C)C(=O)Nc1ccccc1C ZINC000065740911 170138445 /nfs/dbraw/zinc/13/84/45/170138445.db2.gz NAXASDSUCOOCOT-JTQLQIEISA-N 0 3 206.289 1.932 40 0 in-vitro BDABHN CCOC(=O)[C@H]1CNCCN1Cc1ccccc1 ZINC000039171498 170282169 /nfs/dbraw/zinc/28/21/69/170282169.db2.gz IAEHFMBLCHNXJS-CYBMUJFWSA-N 0 3 248.326 1.024 40 0 BDABHN CCOC(OCC)C1CCN(C)CC1 ZINC000043503187 170316325 /nfs/dbraw/zinc/31/63/25/170316325.db2.gz GXWMUDDGXSJNEP-UHFFFAOYSA-N 0 3 201.310 1.727 40 0 BDABHN C[C@H]1CCCN(Cc2cc(N)nn2C)C1 ZINC000408716671 411926873 /nfs/dbraw/zinc/92/68/73/411926873.db2.gz PNYXBTHXNGGLAN-VIFPVBQESA-N 0 3 208.309 1.234 40 0 BDABHN CCn1cc(CNC[C@H]2CCCO2)c(C)n1 ZINC000256050084 172172379 /nfs/dbraw/zinc/17/23/79/172172379.db2.gz COSVHJZVSCUJJC-GFCCVEGCSA-N 0 3 223.320 1.480 40 0 BDABHN CCn1ncc(C)c1CNC[C@@H]1CCCO1 ZINC000256049709 172253932 /nfs/dbraw/zinc/25/39/32/172253932.db2.gz BBJMLVCNPRHKKH-NSHDSACASA-N 0 3 223.320 1.480 40 0 BDABHN CN(C(=O)CNC1CC1)c1ccccc1 ZINC000037387022 172309839 /nfs/dbraw/zinc/30/98/39/172309839.db2.gz QEBHRPQLMDSQGL-UHFFFAOYSA-N 0 3 204.273 1.401 40 0 BDABHN CN1CCC[C@@H]1c1ccnc2nccn21 ZINC000257325992 173035549 /nfs/dbraw/zinc/03/55/49/173035549.db2.gz WVHZAVDZASMQMQ-SECBINFHSA-N 0 3 202.261 1.496 40 0 BDABHN CNCC(=O)Nc1cccc(Cl)c1C ZINC000001672755 173333649 /nfs/dbraw/zinc/33/36/49/173333649.db2.gz PHLGMPXDHFXTIP-UHFFFAOYSA-N 0 3 212.680 1.806 40 0 BDABHN CNC[C@H](OC)c1c(F)cccc1F ZINC000062711487 173377497 /nfs/dbraw/zinc/37/74/97/173377497.db2.gz FSZGMWCVLBZNEC-VIFPVBQESA-N 0 3 201.216 1.872 40 0 BDABHN CNCc1ccnc(Br)c1 ZINC000079438384 173391293 /nfs/dbraw/zinc/39/12/93/173391293.db2.gz KMQWTXXQXBHNJU-UHFFFAOYSA-N 0 3 201.067 1.564 40 0 BDABHN COCCCNC1CN(C(=O)OC(C)(C)C)C1 ZINC000071335409 174247148 /nfs/dbraw/zinc/24/71/48/174247148.db2.gz VONDATHCZLSBCB-UHFFFAOYSA-N 0 3 244.335 1.232 40 0 BDABHN COCCNCc1cn(C)nc1C(F)(F)F ZINC000256050073 174336364 /nfs/dbraw/zinc/33/63/64/174336364.db2.gz CNEGPUCHLBKKAY-UHFFFAOYSA-N 0 3 237.225 1.175 40 0 BDABHN COc1cc([C@H](CN)OC)c(OC)cc1C ZINC000037627745 175016204 /nfs/dbraw/zinc/01/62/04/175016204.db2.gz VTEIFHQUZWABDE-LBPRGKRZSA-N 0 3 225.288 1.658 40 0 BDABHN COc1ccc(C2(O)CCN(C)CC2)cc1 ZINC000034453226 175084516 /nfs/dbraw/zinc/08/45/16/175084516.db2.gz GCSXGKPZMCKCKJ-UHFFFAOYSA-N 0 3 221.300 1.608 40 0 BDABHN COc1ccc(F)c([C@@H]2NC(=O)CC[C@H]2N)c1 ZINC000019551253 175126297 /nfs/dbraw/zinc/12/62/97/175126297.db2.gz GNRWIYIZHULJGO-PWSUYJOCSA-N 0 3 238.262 1.113 40 0 BDABHN COc1ccc(OC)c(-n2cnc(CN)c2)c1 ZINC000082546938 175163380 /nfs/dbraw/zinc/16/33/80/175163380.db2.gz VRKRHEHGPWBDQB-UHFFFAOYSA-N 0 3 233.271 1.348 40 0 BDABHN COc1ccc([C@@H]2CNCCO2)cc1OC ZINC000002524802 175183941 /nfs/dbraw/zinc/18/39/41/175183941.db2.gz CPYOKVZNTDIYDO-LBPRGKRZSA-N 0 3 223.272 1.365 40 0 BDABHN COc1ccccc1CN1CC[C@@H](O)C1 ZINC000038538714 175327527 /nfs/dbraw/zinc/32/75/27/175327527.db2.gz IXGUDVWQYVCUHK-LLVKDONJSA-N 0 3 207.273 1.262 40 0 BDABHN C[C@@H]1C[C@@H](C)CN(C(=O)CNC2CC2)C1 ZINC000037390167 176359675 /nfs/dbraw/zinc/35/96/75/176359675.db2.gz VRDNUIRHGMZADW-NXEZZACHSA-N 0 3 210.321 1.243 40 0 BDABHN C[C@@H]1CCC[C@H](C)N1C(=O)CNC1CC1 ZINC000037395123 177115109 /nfs/dbraw/zinc/11/51/09/177115109.db2.gz OXJYYZCBPIFBGU-AOOOYVTPSA-N 0 3 210.321 1.528 40 0 BDABHN c1coc(CNCCCn2ccnc2)c1 ZINC000034924595 487673224 /nfs/dbraw/zinc/67/32/24/487673224.db2.gz FWWZBBUFADMPRR-UHFFFAOYSA-N 0 3 205.261 1.656 40 0 BDABHN COc1ccc(Cn2cncc2N)c(OC)c1 ZINC000199538715 524266103 /nfs/dbraw/zinc/26/61/03/524266103.db2.gz OZNRRJFWOJDJSA-UHFFFAOYSA-N 0 3 233.271 1.531 40 0 BDABHN OC[C@H](c1ccncc1)N1CCCCC1 ZINC000070453191 632576101 /nfs/dbraw/zinc/57/61/01/632576101.db2.gz ZQXFJONVNAPASU-GFCCVEGCSA-N 0 3 206.289 1.601 40 0 BDABHN CCN1CCCC[C@H]1c1ccnc(N)n1 ZINC000072361079 343979920 /nfs/dbraw/zinc/97/99/20/343979920.db2.gz CDHGKCODVQRJJN-JTQLQIEISA-N 0 3 206.293 1.606 40 0 BDABHN O=C(CCN1CCC[C@H](CO)C1)c1ccccc1 ZINC000043220484 342790832 /nfs/dbraw/zinc/79/08/32/342790832.db2.gz XWPDSOSNNQNOSM-ZDUSSCGKSA-N 0 3 247.338 1.964 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(C)o1 ZINC000217671229 398322491 /nfs/dbraw/zinc/32/24/91/398322491.db2.gz LEWINZHAPWFTQH-VHSXEESVSA-N 0 3 223.272 1.406 40 0 BDABHN Cc1cc(=O)[n-]c([C@@H]2CC[N@H+](CC3CC3)C2)n1 ZINC000019118449 342942433 /nfs/dbraw/zinc/94/24/33/342942433.db2.gz KEBPQVDKLPFKKX-LLVKDONJSA-N 0 3 233.315 1.278 40 0 BDABHN Cc1cc(=O)[n-]c([C@@H]2CC[N@@H+](CC3CC3)C2)n1 ZINC000019118449 342942435 /nfs/dbraw/zinc/94/24/35/342942435.db2.gz KEBPQVDKLPFKKX-LLVKDONJSA-N 0 3 233.315 1.278 40 0 BDABHN CC(C)(C)OC[C@@H](O)CNCc1ccccc1 ZINC000026897789 343110707 /nfs/dbraw/zinc/11/07/07/343110707.db2.gz RLYIKVIRRBFAIG-ZDUSSCGKSA-N 0 3 237.343 1.952 40 0 BDABHN CN1CCC(O)(c2cccc(F)c2)CC1 ZINC000037716952 343311607 /nfs/dbraw/zinc/31/16/07/343311607.db2.gz BXMPMXFPBRGPBB-UHFFFAOYSA-N 0 3 209.264 1.739 40 0 BDABHN C[C@H](NC(=O)CN)c1cccc(Cl)c1 ZINC000037975722 343314164 /nfs/dbraw/zinc/31/41/64/343314164.db2.gz JTWNXWPOROKFKK-ZETCQYMHSA-N 0 3 212.680 1.476 40 0 BDABHN CCN(Cc1ccccc1F)C(=O)CN ZINC000076584903 343366777 /nfs/dbraw/zinc/36/67/77/343366777.db2.gz SKGMKFRNFOCZJY-UHFFFAOYSA-N 0 3 210.252 1.133 40 0 BDABHN CC(C)(C)OC(=O)N1CC(C[C@@H](F)CN)C1 ZINC000585142666 343876645 /nfs/dbraw/zinc/87/66/45/343876645.db2.gz UXIGXODDAFKTJI-SECBINFHSA-N 0 3 232.299 1.540 40 0 BDABHN NCCn1nc(-c2ccccc2F)ccc1=O ZINC000575622137 343868937 /nfs/dbraw/zinc/86/89/37/343868937.db2.gz HDTBEFPJDRATFS-UHFFFAOYSA-N 0 3 233.246 1.008 40 0 BDABHN CN1CCC[C@H](c2cncc(-c3ncco3)n2)C1 ZINC000585261113 344372821 /nfs/dbraw/zinc/37/28/21/344372821.db2.gz YWPCLZYYTURCQW-JTQLQIEISA-N 0 3 244.298 1.941 40 0 BDABHN COC(=O)C[C@@H](N)c1c[nH]c2ccccc21 ZINC000044909631 344550274 /nfs/dbraw/zinc/55/02/74/344550274.db2.gz QEIRGWNVWZHYEX-SNVBAGLBSA-N 0 3 218.256 1.731 40 0 BDABHN Cc1cccc(CN2CC[C@H]3NC(=O)CC[C@H]32)c1 ZINC000107205315 179083163 /nfs/dbraw/zinc/08/31/63/179083163.db2.gz WHIREDCXKRHTAY-ZIAGYGMSSA-N 0 3 244.338 1.848 40 0 BDABHN Nc1ccccc1Nc1ccncc1N ZINC000000040389 350313060 /nfs/dbraw/zinc/31/30/60/350313060.db2.gz AJTFYFGONMBHGN-UHFFFAOYSA-N 0 3 200.245 1.990 40 0 BDABHN O=C(c1ccco1)N1CCN2CCC[C@@H]2C1 ZINC000027932106 350321911 /nfs/dbraw/zinc/32/19/11/350321911.db2.gz DFKAJRQXHHANAN-SNVBAGLBSA-N 0 3 220.272 1.200 40 0 BDABHN CN(C)CCOC(=O)[C@@H](O)C1CCCCC1 ZINC000006437028 188103109 /nfs/dbraw/zinc/10/31/09/188103109.db2.gz JKMBHAQBJSWPIK-NSHDSACASA-N 0 3 229.320 1.032 40 0 BDABHN C[C@H](N)C(=O)NCc1ccc(Cl)cc1 ZINC000011957434 355771461 /nfs/dbraw/zinc/77/14/61/355771461.db2.gz PXOHVEWKXHOMBP-ZETCQYMHSA-N 0 3 212.680 1.303 40 0 BDABHN Cc1c2nncn2[nH]c(=O)c1CN1CCCCC1 ZINC000016249543 356906430 /nfs/dbraw/zinc/90/64/30/356906430.db2.gz GOXOUJHUEIPIOF-UHFFFAOYSA-N 0 3 247.302 1.124 40 0 BDABHN NCC(=O)N(Cc1ccc(Cl)cc1)C1CC1 ZINC000032090345 181348380 /nfs/dbraw/zinc/34/83/80/181348380.db2.gz ZOOPETOOPWTQHM-UHFFFAOYSA-N 0 3 238.718 1.790 40 0 BDABHN Nc1nc(-c2ccccc2)c(CCC[NH3+])c(=O)[n-]1 ZINC000008582188 181385498 /nfs/dbraw/zinc/38/54/98/181385498.db2.gz MGMOJOXTRYQASQ-UHFFFAOYSA-N 0 3 244.298 1.323 40 0 in-vitro BDABHN N[C@H]1CC2(CCC2)S(=O)(=O)c2ccccc21 ZINC000114233073 368341444 /nfs/dbraw/zinc/34/14/44/368341444.db2.gz NCIUAXAINSTJNR-JTQLQIEISA-N 0 3 237.324 1.787 40 0 BDABHN CCNC(=O)c1cncc([C@@H]2CCCN(C)C2)n1 ZINC000205679539 368356116 /nfs/dbraw/zinc/35/61/16/368356116.db2.gz WQXGQMANOFWZRY-SNVBAGLBSA-N 0 3 248.330 1.036 40 0 BDABHN C[C@@](O)(c1cnccc1N)C(F)(F)F ZINC000256054396 370638065 /nfs/dbraw/zinc/63/80/65/370638065.db2.gz WCGHONGFMNNUJP-SSDOTTSWSA-N 0 3 206.167 1.434 40 0 BDABHN O=c1ccc2c([nH]1)CC[C@H](NCc1ccco1)C2 ZINC000096067512 183001212 /nfs/dbraw/zinc/00/12/12/183001212.db2.gz UCKSAYBLXORMPP-NSHDSACASA-N 0 3 244.294 1.615 40 0 BDABHN O=c1ccc2c([nH]1)CC[C@@H](NCc1ccco1)C2 ZINC000096067511 183001237 /nfs/dbraw/zinc/00/12/37/183001237.db2.gz UCKSAYBLXORMPP-LLVKDONJSA-N 0 3 244.294 1.615 40 0 BDABHN OCCN(Cc1cccc(F)c1)C1CC1 ZINC000048065127 183071124 /nfs/dbraw/zinc/07/11/24/183071124.db2.gz HSZKVLWXENPBRS-UHFFFAOYSA-N 0 3 209.264 1.782 40 0 BDABHN OCCO[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079390541 183086536 /nfs/dbraw/zinc/08/65/36/183086536.db2.gz VYINATSXGHFSQT-CQSZACIVSA-N 0 3 235.327 1.660 40 0 BDABHN O[C@@H](COc1ccc(F)cc1)CN1CCCC1 ZINC000005731143 183181793 /nfs/dbraw/zinc/18/17/93/183181793.db2.gz PSMYUZXNSZFMDZ-GFCCVEGCSA-N 0 3 239.290 1.661 40 0 BDABHN CCCOc1c(C)cccc1CNCCO ZINC000095094859 169313260 /nfs/dbraw/zinc/31/32/60/169313260.db2.gz SCXUCWXOBNEXHC-UHFFFAOYSA-N 0 3 223.316 1.866 40 0 BDABHN Cc1cccc(C(=O)C(CN(C)C)CN(C)C)c1 ZINC000001580574 383907340 /nfs/dbraw/zinc/90/73/40/383907340.db2.gz HJYJIDIQUCAIOI-UHFFFAOYSA-N 0 3 248.370 1.917 40 0 BDABHN CN(C)CC(CN(C)C)C(=O)C(C)(C)C ZINC000001591431 383909978 /nfs/dbraw/zinc/90/99/78/383909978.db2.gz JHRFQCDUDJNNMK-UHFFFAOYSA-N 0 3 214.353 1.341 40 0 BDABHN N[C@@H]1CCC(=O)N[C@H]1c1cccc(F)c1 ZINC000070647542 383949640 /nfs/dbraw/zinc/94/96/40/383949640.db2.gz BPSRREZKQYQQDX-KOLCDFICSA-N 0 3 208.236 1.104 40 0 BDABHN CC(C)N(CC(=O)c1ccco1)C(=O)[C@H](C)N ZINC000079436291 384146546 /nfs/dbraw/zinc/14/65/46/384146546.db2.gz YNVNPXMKZOLSLZ-VIFPVBQESA-N 0 3 238.287 1.047 40 0 BDABHN Nc1nccc([C@@H]2CCCN2C2CCOCC2)n1 ZINC000072357345 384214866 /nfs/dbraw/zinc/21/48/66/384214866.db2.gz FQHWZKHGFMEONY-LBPRGKRZSA-N 0 3 248.330 1.375 40 0 BDABHN C=Cn1ncc(CN2CCC[C@@H](CO)C2)c1C ZINC000072397868 384221273 /nfs/dbraw/zinc/22/12/73/384221273.db2.gz SQFCHFOSRBSOKI-GFCCVEGCSA-N 0 3 235.331 1.496 40 0 BDABHN C[C@@H](N)c1nc2cnccc2n1C1CC1 ZINC000084132747 384225755 /nfs/dbraw/zinc/22/57/55/384225755.db2.gz WWMRRMVFDUHYCU-SSDOTTSWSA-N 0 3 202.261 1.786 40 0 BDABHN CN1CCC(CC(=O)NCc2ccncc2)CC1 ZINC000074920923 384312290 /nfs/dbraw/zinc/31/22/90/384312290.db2.gz ZIQZDTAMRXAKDX-UHFFFAOYSA-N 0 3 247.342 1.430 40 0 BDABHN CN1CCC(C(=O)NCc2ccccn2)CC1 ZINC000074707336 384300644 /nfs/dbraw/zinc/30/06/44/384300644.db2.gz MBMPCCKHWLKGDY-UHFFFAOYSA-N 0 3 233.315 1.040 40 0 BDABHN Cc1ncc(Br)cc1CN ZINC000095935680 384413819 /nfs/dbraw/zinc/41/38/19/384413819.db2.gz DDTSJJRCDJTGPD-UHFFFAOYSA-N 0 3 201.067 1.611 40 0 BDABHN c1ccc(NCCN2CCCCC2)nc1 ZINC000001602369 384421943 /nfs/dbraw/zinc/42/19/43/384421943.db2.gz IAEXBEOLWMSJRI-UHFFFAOYSA-N 0 3 205.305 1.979 40 0 BDABHN c1ncn2c1CNC[C@H](COc1ccccn1)C2 ZINC000096207921 384444141 /nfs/dbraw/zinc/44/41/41/384444141.db2.gz WQOULANHPLLWGG-NSHDSACASA-N 0 3 244.298 1.077 40 0 BDABHN c1cncc(N2CCC[C@@]3(CNCCO3)C2)c1 ZINC000096226325 384444272 /nfs/dbraw/zinc/44/42/72/384444272.db2.gz AMZZWJAZIRCTFJ-CYBMUJFWSA-N 0 3 233.315 1.040 40 0 BDABHN c1ccc([C@@]23CCCN2CCCN3)cc1 ZINC000019329191 384515389 /nfs/dbraw/zinc/51/53/89/384515389.db2.gz NAKGVDHHANMIQD-CYBMUJFWSA-N 0 3 202.301 1.929 40 0 BDABHN CCNc1ncc(CNCCCOC)cn1 ZINC000062717570 385030582 /nfs/dbraw/zinc/03/05/82/385030582.db2.gz DMVBKLXXWSUEJT-UHFFFAOYSA-N 0 3 224.308 1.035 40 0 BDABHN CN(C)C[C@@H](O)COc1ccccc1Cl ZINC000005509062 385038811 /nfs/dbraw/zinc/03/88/11/385038811.db2.gz DCQJMOLLXNYKCU-SECBINFHSA-N 0 3 229.707 1.641 40 0 BDABHN CCOc1ccc([C@@H](N)c2nnc[nH]2)cc1OC ZINC000095534271 385038960 /nfs/dbraw/zinc/03/89/60/385038960.db2.gz HKOCOCGWZWDISA-LLVKDONJSA-N 0 3 248.286 1.260 40 0 BDABHN CN1CCC[C@@H](C(=O)Nc2cccnc2)C1 ZINC000165495450 385136632 /nfs/dbraw/zinc/13/66/32/385136632.db2.gz XULVRWQNLNNTTN-SNVBAGLBSA-N 0 3 219.288 1.362 40 0 BDABHN CN1CCC(C(=O)N2CCCCC2)CC1 ZINC000061761478 385138575 /nfs/dbraw/zinc/13/85/75/385138575.db2.gz JFRZJYIBCOTKPC-UHFFFAOYSA-N 0 3 210.321 1.341 40 0 BDABHN c1nc(N2CCCC2)ncc1CNC1CC1 ZINC000048326634 385186310 /nfs/dbraw/zinc/18/63/10/385186310.db2.gz AOKRVVSSQWTHIH-UHFFFAOYSA-N 0 3 218.304 1.329 40 0 BDABHN Fc1cccc(-n2cc3c(n2)CCNC3)c1 ZINC000096515743 385258701 /nfs/dbraw/zinc/25/87/01/385258701.db2.gz ZTXPCFLHZAVLGX-UHFFFAOYSA-N 0 3 217.247 1.657 40 0 BDABHN COC(=O)c1cc([C@H](N)CO)ccc1Cl ZINC000250433387 385600331 /nfs/dbraw/zinc/60/03/31/385600331.db2.gz UYEPCBNVDUGPTQ-SECBINFHSA-N 0 3 229.663 1.119 40 0 BDABHN COCCCNCc1cnc(SC)nc1 ZINC000062717253 385710604 /nfs/dbraw/zinc/71/06/04/385710604.db2.gz FLIQCWXGARBSGY-UHFFFAOYSA-N 0 3 227.333 1.325 40 0 BDABHN CN(C)c1cccc(C2CCN(CCO)CC2)n1 ZINC000257293266 385761331 /nfs/dbraw/zinc/76/13/31/385761331.db2.gz QOTXWJQKWNUSNI-UHFFFAOYSA-N 0 3 249.358 1.319 40 0 BDABHN C[C@]1(O)CCNC[C@@H]1Oc1ccc(Cl)cc1 ZINC000257335946 385763846 /nfs/dbraw/zinc/76/38/46/385763846.db2.gz YMMWXJKVJQLHBS-RYUDHWBXSA-N 0 3 241.718 1.832 40 0 BDABHN CN[C@H](CO)c1ccc(Br)cc1 ZINC000038121280 386122956 /nfs/dbraw/zinc/12/29/56/386122956.db2.gz ODEUVXRYEADPRF-SECBINFHSA-N 0 3 230.105 1.702 40 0 BDABHN N[C@@H]1COC[C@H]1Oc1ccc(Cl)cc1 ZINC000218679552 386274038 /nfs/dbraw/zinc/27/40/38/386274038.db2.gz ADMUYJRHTHMVGP-NXEZZACHSA-N 0 3 213.664 1.445 40 0 BDABHN O=C(C1CCCC1)N1CCN2CCC[C@@H]2C1 ZINC000027932657 386943164 /nfs/dbraw/zinc/94/31/64/386943164.db2.gz CQLLMNRUJHSIOZ-GFCCVEGCSA-N 0 3 222.332 1.483 40 0 BDABHN CC(C)C[C@@H](N)C(=O)N1CCC(C)CC1 ZINC000019504653 387275331 /nfs/dbraw/zinc/27/53/31/387275331.db2.gz KQJZWORGIQZKCE-LLVKDONJSA-N 0 3 212.337 1.618 40 0 BDABHN CCCn1cc(CNCCCOC)c(C)n1 ZINC000256053689 387862564 /nfs/dbraw/zinc/86/25/64/387862564.db2.gz SKUJQEBBXFLGCH-UHFFFAOYSA-N 0 3 225.336 1.728 40 0 BDABHN CC[C@@H](C)n1nccc1CNCCOC ZINC000256055183 387863514 /nfs/dbraw/zinc/86/35/14/387863514.db2.gz ZPIYONIUWNSAMR-SNVBAGLBSA-N 0 3 211.309 1.590 40 0 BDABHN CN1C[C@H](CO)[C@@H](c2ccc(F)cc2)C1 ZINC000141681377 388410521 /nfs/dbraw/zinc/41/05/21/388410521.db2.gz ZMPBLBRIIUTUJO-ZYHUDNBSSA-N 0 3 209.264 1.463 40 0 BDABHN COC(=O)[C@@H](C(C)C)N1CCC[C@H](C)C1 ZINC000248248676 388675773 /nfs/dbraw/zinc/67/57/73/388675773.db2.gz RJCDTPYRVVDLGC-WDEREUQCSA-N 0 3 213.321 1.916 40 0 BDABHN COC(=O)c1ccc(OCCN(C)C)cc1 ZINC000034332906 388682681 /nfs/dbraw/zinc/68/26/81/388682681.db2.gz OIWGWKQKBDJZRH-UHFFFAOYSA-N 0 3 223.272 1.414 40 0 BDABHN CCCNc1ncc(CNCCCOC)cn1 ZINC000062717719 388656215 /nfs/dbraw/zinc/65/62/15/388656215.db2.gz BERIKDIGGAZUAP-UHFFFAOYSA-N 0 3 238.335 1.425 40 0 BDABHN CN1CCC[C@@]2(C1)CN(c1ccccc1)CCO2 ZINC000063527631 132241657 /nfs/dbraw/zinc/24/16/57/132241657.db2.gz NUEAHVRCZBMZFA-OAHLLOKOSA-N 0 3 246.354 1.988 40 0 BDABHN COc1cccc(OC)c1N1CCNCC1 ZINC000002580783 132315083 /nfs/dbraw/zinc/31/50/83/132315083.db2.gz CAUAGRXHOINATG-UHFFFAOYSA-N 0 3 222.288 1.113 40 0 BDABHN CCOC(=O)c1ccccc1N1CCNCC1 ZINC000034549551 132336746 /nfs/dbraw/zinc/33/67/46/132336746.db2.gz GGJCDMYDZDZXHH-UHFFFAOYSA-N 0 3 234.299 1.273 40 0 BDABHN CN1CCC[C@@H]1c1ccc(N2CCOCC2)cn1 ZINC000072374368 132396948 /nfs/dbraw/zinc/39/69/48/132396948.db2.gz KUIQRYLONPCFSO-CQSZACIVSA-N 0 3 247.342 1.685 40 0 BDABHN CN(C)C[C@]1(C)Cc2ccsc2[C@H]1O ZINC000001615696 172499699 /nfs/dbraw/zinc/49/96/99/172499699.db2.gz FQCISXOVQQDYON-MNOVXSKESA-N 0 3 211.330 1.906 40 0 BDABHN CO[C@@H]1CN[C@@H](c2nc3ccccc3c(=O)[nH]2)C1 ZINC000253536369 411300647 /nfs/dbraw/zinc/30/06/47/411300647.db2.gz OYFVHHHKDBXZHN-GZMMTYOYSA-N 0 3 245.282 1.385 40 0 BDABHN CC1CCN(C(=O)CC2CCN(C)CC2)CC1 ZINC000074920896 168171366 /nfs/dbraw/zinc/17/13/66/168171366.db2.gz ZOJRAQWENSMNOX-UHFFFAOYSA-N 0 3 238.375 1.977 40 0 BDABHN CCN1CC[C@@H](CO)N(C)c2cccnc2C1 ZINC000225495551 170010609 /nfs/dbraw/zinc/01/06/09/170010609.db2.gz QIPSGYMAHRQPEF-NSHDSACASA-N 0 3 235.331 1.104 40 0 biogenic,in-vitro BDABHN CCN1CC[C@H](c2cc(=O)cc(C)[nH]2)C1 ZINC000257287973 170024468 /nfs/dbraw/zinc/02/44/68/170024468.db2.gz PSGNGWJSYJQNKY-JTQLQIEISA-N 0 3 206.289 1.905 40 0 BDABHN CCOCCCNCc1c(C)nn(CC)c1F ZINC000256050255 170380879 /nfs/dbraw/zinc/38/08/79/170380879.db2.gz DIJXSXVOVGZKKU-UHFFFAOYSA-N 0 3 243.326 1.867 40 0 BDABHN CC[C@H](C)[C@H](N)C(=O)NCc1ccccn1 ZINC000011805474 171395787 /nfs/dbraw/zinc/39/57/87/171395787.db2.gz SBCMBPWGCXAFCF-ONGXEEELSA-N 0 3 221.304 1.071 40 0 BDABHN CCn1cc(CNC[C@@H]2CCCO2)cn1 ZINC000050539441 172170192 /nfs/dbraw/zinc/17/01/92/172170192.db2.gz AUPZYIHGKKBZJG-NSHDSACASA-N 0 3 209.293 1.172 40 0 BDABHN CCn1cc(CNCCCOC)c(C)n1 ZINC000256053961 172170999 /nfs/dbraw/zinc/17/09/99/172170999.db2.gz UJJNWNIKJXOZIF-UHFFFAOYSA-N 0 3 211.309 1.338 40 0 BDABHN CCn1nccc1CNC[C@@H]1CCCO1 ZINC000096033642 172271044 /nfs/dbraw/zinc/27/10/44/172271044.db2.gz UKIFPNXSFNONRS-NSHDSACASA-N 0 3 209.293 1.172 40 0 BDABHN CN(C)C(=O)Oc1ccc([C@H]2CCCN2C)cn1 ZINC000002046766 172382581 /nfs/dbraw/zinc/38/25/81/172382581.db2.gz WWJUDKWORQNUFC-LLVKDONJSA-N 0 3 249.314 1.909 40 0 BDABHN CN1CCC(c2cncc(N3CCCC3)n2)CC1 ZINC000072386405 173002296 /nfs/dbraw/zinc/00/22/96/173002296.db2.gz PTMVHDQSYSEGCY-UHFFFAOYSA-N 0 3 246.358 1.886 40 0 BDABHN CN(C)c1cncc([C@@H]2CCCN(C)C2)n1 ZINC000072381279 173023959 /nfs/dbraw/zinc/02/39/59/173023959.db2.gz SMQZPISRUTZHRD-SNVBAGLBSA-N 0 3 220.320 1.352 40 0 BDABHN CN(C)c1cncc([C@H]2CCCN(C)C2)n1 ZINC000072381278 173048828 /nfs/dbraw/zinc/04/88/28/173048828.db2.gz SMQZPISRUTZHRD-JTQLQIEISA-N 0 3 220.320 1.352 40 0 BDABHN CN1CCC[C@H](c2cnc(-n3ccnc3)cn2)C1 ZINC000072386557 173049128 /nfs/dbraw/zinc/04/91/28/173049128.db2.gz ANZSZKZBXQVQEG-NSHDSACASA-N 0 3 243.314 1.472 40 0 BDABHN CN1CCN(CC2CC2)Cc2cccnc21 ZINC000096060918 173079494 /nfs/dbraw/zinc/07/94/94/173079494.db2.gz VTPAGAYCBLHRJL-UHFFFAOYSA-N 0 3 217.316 1.743 40 0 BDABHN CN1C[C@@H]2C[C@]2(NC(=O)Cc2cccs2)C1 ZINC000096081843 173190826 /nfs/dbraw/zinc/19/08/26/173190826.db2.gz MSDIMUBFWXUZEX-CABZTGNLSA-N 0 3 236.340 1.111 40 0 BDABHN CN1C[C@H](CO)[C@H](c2ccccc2Cl)C1 ZINC000217672733 173192969 /nfs/dbraw/zinc/19/29/69/173192969.db2.gz DDZZQUCYKMUZND-MWLCHTKSSA-N 0 3 225.719 1.978 40 0 BDABHN CNCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000037387761 173325531 /nfs/dbraw/zinc/32/55/31/173325531.db2.gz BYJIFKBBVJUJTI-UHFFFAOYSA-N 0 3 246.354 1.687 40 0 BDABHN CNCC(=O)N1CCC(c2ccccn2)CC1 ZINC000072361456 173326670 /nfs/dbraw/zinc/32/66/70/173326670.db2.gz CVRKIBBXGLXMRK-UHFFFAOYSA-N 0 3 233.315 1.007 40 0 BDABHN COCCN1CCC(c2csc(N)n2)CC1 ZINC000072367908 174304690 /nfs/dbraw/zinc/30/46/90/174304690.db2.gz RCNFLVXZEIMOCZ-UHFFFAOYSA-N 0 3 241.360 1.551 40 0 BDABHN COCCNCCOc1cnc2ccccc2c1 ZINC000085391341 174333391 /nfs/dbraw/zinc/33/33/91/174333391.db2.gz BPCHYJQMOARZIF-UHFFFAOYSA-N 0 3 246.310 1.850 40 0 BDABHN COc1cccc(C2(O)CCN(C)CC2)c1 ZINC000034111833 175248971 /nfs/dbraw/zinc/24/89/71/175248971.db2.gz LBZLINTVNISAPP-UHFFFAOYSA-N 0 3 221.300 1.608 40 0 BDABHN COc1ccccc1CN(C)C(=O)[C@H](C)N ZINC000038059161 175324747 /nfs/dbraw/zinc/32/47/47/175324747.db2.gz ODXBUMZSQIAFTH-VIFPVBQESA-N 0 3 222.288 1.001 40 0 BDABHN COc1ccccc1Cn1cncc1CN ZINC000085196257 175334990 /nfs/dbraw/zinc/33/49/90/175334990.db2.gz UPWCYJWGROMAOU-UHFFFAOYSA-N 0 3 217.272 1.399 40 0 BDABHN C[C@@H](c1nccs1)N(C(=O)CN)C1CC1 ZINC000079436249 176039455 /nfs/dbraw/zinc/03/94/55/176039455.db2.gz CRVSIOGQYHTTNA-ZETCQYMHSA-N 0 3 225.317 1.154 40 0 BDABHN C[C@@H]1CCCC[C@@H]1NC(=O)CNC1CC1 ZINC000037388775 176078930 /nfs/dbraw/zinc/07/89/30/176078930.db2.gz ATXPKMUYJYYRAP-KOLCDFICSA-N 0 3 210.321 1.433 40 0 BDABHN c1cc(CNCCNCc2ccncc2)ccn1 ZINC000022938667 526426592 /nfs/dbraw/zinc/42/65/92/526426592.db2.gz YZKCSOHHNKRNQL-UHFFFAOYSA-N 0 3 242.326 1.356 40 0 BDABHN Cc1cc(F)ccc1CN1CC[C@H](O)C1 ZINC000038538936 178086210 /nfs/dbraw/zinc/08/62/10/178086210.db2.gz DSAWDXREQMUHEF-LBPRGKRZSA-N 0 3 209.264 1.701 40 0 BDABHN Fc1cccc(OC[C@@H]2CNCCO2)c1 ZINC000070649719 259314282 /nfs/dbraw/zinc/31/42/82/259314282.db2.gz HUFBSYCCTWFASD-NSHDSACASA-N 0 3 211.236 1.193 40 0 BDABHN COCc1nc([C@@H]2CCCN2C)cc(=O)[n-]1 ZINC000072209947 259315960 /nfs/dbraw/zinc/31/59/60/259315960.db2.gz WSELIIAPSQNLNG-VIFPVBQESA-N 0 3 223.276 1.095 40 0 BDABHN COCc1nc([C@@H]2CCC[N@@H+]2C)cc(=O)[n-]1 ZINC000072209947 259315962 /nfs/dbraw/zinc/31/59/62/259315962.db2.gz WSELIIAPSQNLNG-VIFPVBQESA-N 0 3 223.276 1.095 40 0 BDABHN COCc1nc([C@@H]2CCC[N@H+]2C)cc(=O)[n-]1 ZINC000072209947 259315964 /nfs/dbraw/zinc/31/59/64/259315964.db2.gz WSELIIAPSQNLNG-VIFPVBQESA-N 0 3 223.276 1.095 40 0 BDABHN COC(=O)[C@H](C(C)C)N1CCC[C@H](C)C1 ZINC000035655761 342804596 /nfs/dbraw/zinc/80/45/96/342804596.db2.gz RJCDTPYRVVDLGC-QWRGUYRKSA-N 0 3 213.321 1.916 40 0 BDABHN NN=c1ccc(-c2ccc(F)cc2)n[nH]1 ZINC000011567894 342841585 /nfs/dbraw/zinc/84/15/85/342841585.db2.gz MHGGAHUZDJJPHB-UHFFFAOYSA-N 0 3 204.208 1.568 40 0 BDABHN COC[C@H]1CN(CC2CC2)Cc2cn(C)nc21 ZINC000096059821 398312311 /nfs/dbraw/zinc/31/23/11/398312311.db2.gz ZNSVCIBWJJIJLQ-GFCCVEGCSA-N 0 3 235.331 1.376 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccc(OC)c1 ZINC000217670054 398322695 /nfs/dbraw/zinc/32/26/95/398322695.db2.gz LNISMTZZVFQDHO-CHWSQXEVSA-N 0 3 249.310 1.513 40 0 BDABHN COC(=O)[C@H](C(C)C)N1CCC[C@@H](C)C1 ZINC000022123332 343040399 /nfs/dbraw/zinc/04/03/99/343040399.db2.gz RJCDTPYRVVDLGC-MNOVXSKESA-N 0 3 213.321 1.916 40 0 BDABHN N[C@H](CO)c1cc(Br)ccc1F ZINC000038124654 343316649 /nfs/dbraw/zinc/31/66/49/343316649.db2.gz OLKKWVPTLKNLTP-MRVPVSSYSA-N 0 3 234.068 1.580 40 0 BDABHN CCCCCCC(=O)N1CCCNCC1 ZINC000049478309 343600013 /nfs/dbraw/zinc/60/00/13/343600013.db2.gz HADLGJHZMKZEMN-UHFFFAOYSA-N 0 3 212.337 1.779 40 0 BDABHN Cc1cc(C)cc(OC[C@@H]2CNCCO2)c1 ZINC000011587395 344375106 /nfs/dbraw/zinc/37/51/06/344375106.db2.gz XGJAZIQXEVIHPS-ZDUSSCGKSA-N 0 3 221.300 1.671 40 0 BDABHN N[C@H]1CCCC[C@]1(N)C(=O)OCc1ccccc1 ZINC000141483927 345846349 /nfs/dbraw/zinc/84/63/49/345846349.db2.gz URLOVYFVSQBYAO-GXTWGEPZSA-N 0 3 248.326 1.329 40 0 BDABHN N[C@@H]1CCOc2c1ccc1c2OCCO1 ZINC000005945439 346632939 /nfs/dbraw/zinc/63/29/39/346632939.db2.gz PUKZKOBTRHHTQU-MRVPVSSYSA-N 0 3 207.229 1.240 40 0 BDABHN CC(C)N(Cc1cncs1)C(=O)[C@H](C)N ZINC000079422165 187427703 /nfs/dbraw/zinc/42/77/03/187427703.db2.gz LKWOKFLGPWFAEA-QMMMGPOBSA-N 0 3 227.333 1.227 40 0 BDABHN c1coc(COCc2ncn3c2CNCCC3)c1 ZINC000306124821 538043249 /nfs/dbraw/zinc/04/32/49/538043249.db2.gz CALHMRRQRYWLPK-UHFFFAOYSA-N 0 3 247.298 1.686 40 0 BDABHN O=C1CCC(=O)N1[C@@H]1CCCN2CCCC[C@H]12 ZINC000005456208 350087194 /nfs/dbraw/zinc/08/71/94/350087194.db2.gz UJZWYHABZLDLFD-GHMZBOCLSA-N 0 3 236.315 1.152 40 0 BDABHN Cc1nccc([C@@]2(C)CCCN(C)C2)n1 ZINC000072381264 180209019 /nfs/dbraw/zinc/20/90/19/180209019.db2.gz CDKGVDYQBFPASO-LBPRGKRZSA-N 0 3 205.305 1.768 40 0 BDABHN Cc1nn(C)cc1-c1nc(CN)cs1 ZINC000084387425 180366121 /nfs/dbraw/zinc/36/61/21/180366121.db2.gz KGDQEJPVOMDTIB-UHFFFAOYSA-N 0 3 208.290 1.311 40 0 BDABHN CC(=O)C[C@H]1CCC[C@H](CC(C)=O)N1C ZINC000001713155 188100467 /nfs/dbraw/zinc/10/04/67/188100467.db2.gz YAUAJQOAQPDXSN-VXGBXAGGSA-N 0 3 211.305 1.798 40 0 BDABHN COc1ccc([C@]2(C)CNCCO2)cc1OC ZINC000011803688 188105327 /nfs/dbraw/zinc/10/53/27/188105327.db2.gz GMEUBMIBGGPSAL-ZDUSSCGKSA-N 0 3 237.299 1.539 40 0 BDABHN Cc1ccc2c(c1)CN[C@@H](CN(C)C)CO2 ZINC000019219564 188106796 /nfs/dbraw/zinc/10/67/96/188106796.db2.gz HRFOGLRNCLGEPG-LBPRGKRZSA-N 0 3 220.316 1.407 40 0 BDABHN CC(C)[C@H](N)C(=O)NCC(=O)c1cccs1 ZINC000079436328 188118151 /nfs/dbraw/zinc/11/81/51/188118151.db2.gz DUOVWXQJHILVCN-JTQLQIEISA-N 0 3 240.328 1.030 40 0 BDABHN COc1ccccc1NC(=O)C1CCN(C)CC1 ZINC000060569415 188128518 /nfs/dbraw/zinc/12/85/18/188128518.db2.gz VSBWCFJMYXODDP-UHFFFAOYSA-N 0 3 248.326 1.976 40 0 BDABHN CC(C)N1CCC[C@@H](c2cccc(C(N)=O)n2)C1 ZINC000072356940 188131796 /nfs/dbraw/zinc/13/17/96/188131796.db2.gz KKHVEJRECIKNHZ-LLVKDONJSA-N 0 3 247.342 1.768 40 0 BDABHN COc1cccc(NC(=O)C2CCN(C)CC2)c1 ZINC000074713361 188132150 /nfs/dbraw/zinc/13/21/50/188132150.db2.gz XSRVYRMZICTQPR-UHFFFAOYSA-N 0 3 248.326 1.976 40 0 BDABHN NCc1cccn(Cc2ccccc2)c1=O ZINC000076730693 188135733 /nfs/dbraw/zinc/13/57/33/188135733.db2.gz MXZLCDOTWPBHCM-UHFFFAOYSA-N 0 3 214.268 1.355 40 0 BDABHN NCc1cccnc1I ZINC000098095800 188149084 /nfs/dbraw/zinc/14/90/84/188149084.db2.gz YRZGJRNDYLADEU-UHFFFAOYSA-N 0 3 234.040 1.145 40 0 BDABHN CC(C)Cn1nccc1CNCCCCO ZINC000256049484 188193546 /nfs/dbraw/zinc/19/35/46/188193546.db2.gz ADKFIJGXJPLVIV-UHFFFAOYSA-N 0 3 225.336 1.401 40 0 BDABHN CC(C)(C)OC(=O)NC[C@H]1C[C@H](F)CN1 ZINC000238172576 259454540 /nfs/dbraw/zinc/45/45/40/259454540.db2.gz BLEBGRGBFNZIIP-JGVFFNPUSA-N 0 3 218.272 1.211 40 0 BDABHN CC[C@@H](C)NC(=O)C[C@H](N)c1ccccc1 ZINC000019434716 355208500 /nfs/dbraw/zinc/20/85/00/355208500.db2.gz YIKLYLZBWHRKCS-PWSUYJOCSA-N 0 3 220.316 1.991 40 0 BDABHN NC(=O)C1(NCc2ccccc2)CCC1 ZINC000037941354 181214826 /nfs/dbraw/zinc/21/48/26/181214826.db2.gz VRXYHEGVVFWSJI-UHFFFAOYSA-N 0 3 204.273 1.184 40 0 BDABHN NC(=O)N1CCC2(CC1)CNCc1ccccc12 ZINC000096268923 181250332 /nfs/dbraw/zinc/25/03/32/181250332.db2.gz JZZSJPNJRVCEEV-UHFFFAOYSA-N 0 3 245.326 1.202 40 0 BDABHN CC[C@H]1NCCc2cc(OC)c(O)cc21 ZINC000004273390 360464473 /nfs/dbraw/zinc/46/44/73/360464473.db2.gz NVVVVRNMEOHFAM-SNVBAGLBSA-N 0 3 207.273 1.998 40 0 BDABHN NCC(=O)N(Cc1ccsc1)C1CC1 ZINC000040492069 181347331 /nfs/dbraw/zinc/34/73/31/181347331.db2.gz UIPYURFZSAOJFC-UHFFFAOYSA-N 0 3 210.302 1.198 40 0 BDABHN N[C@@H]1CC2(CCC2)S(=O)(=O)c2ccccc21 ZINC000114233072 368342258 /nfs/dbraw/zinc/34/22/58/368342258.db2.gz NCIUAXAINSTJNR-SNVBAGLBSA-N 0 3 237.324 1.787 40 0 BDABHN Cc1nc(C2(C)CC[NH+](C(C)C)CC2)cc(=O)[n-]1 ZINC000205677697 368357300 /nfs/dbraw/zinc/35/73/00/368357300.db2.gz VHAJPPNCJWWYJV-UHFFFAOYSA-N 0 3 249.358 1.840 40 0 BDABHN C[C@H](N)c1nc2ccccc2n1CCO ZINC000019734317 371186442 /nfs/dbraw/zinc/18/64/42/371186442.db2.gz ILORXCMLTCNLQF-QMMMGPOBSA-N 0 3 205.261 1.048 40 0 BDABHN Oc1cccc(CN2CCC(O)CC2)c1 ZINC000038539635 183287462 /nfs/dbraw/zinc/28/74/62/183287462.db2.gz BHXFSLIKOQTDRU-UHFFFAOYSA-N 0 3 207.273 1.349 40 0 BDABHN c1cc(CO[C@@H]2CC[C@@H]3NCCO[C@@H]23)ccn1 ZINC000306128150 183354809 /nfs/dbraw/zinc/35/48/09/183354809.db2.gz GRYSRZGFDQGMMA-YNEHKIRRSA-N 0 3 234.299 1.118 40 0 BDABHN Cc1ccccc1CN(C)C(=O)[C@H](C)N ZINC000035206868 383868266 /nfs/dbraw/zinc/86/82/66/383868266.db2.gz SPSYOXRVYWAZIB-JTQLQIEISA-N 0 3 206.289 1.301 40 0 BDABHN C[C@@H]1C[C@H](N)c2ccccc2S1(=O)=O ZINC000035752094 383874749 /nfs/dbraw/zinc/87/47/49/383874749.db2.gz ZGKBUKWATUFQGG-APPZFPTMSA-N 0 3 211.286 1.252 40 0 BDABHN CN(Cc1cccc(Cl)c1)C(=O)CN ZINC000037498065 383883912 /nfs/dbraw/zinc/88/39/12/383883912.db2.gz QXVSEXMQMHLGFE-UHFFFAOYSA-N 0 3 212.680 1.257 40 0 BDABHN Cc1cccc(CN(C)C(=O)[C@@H](N)C(C)C)c1 ZINC000037807860 383886607 /nfs/dbraw/zinc/88/66/07/383886607.db2.gz VKPFZESDIHDHOY-ZDUSSCGKSA-N 0 3 234.343 1.937 40 0 BDABHN NNc1cc(-c2nc(C3CC3)no2)ccn1 ZINC000070451558 384107762 /nfs/dbraw/zinc/10/77/62/384107762.db2.gz BTPUKUHUPDKDFK-UHFFFAOYSA-N 0 3 217.232 1.295 40 0 BDABHN NN=c1cc(-c2nc(C3CC3)no2)cc[nH]1 ZINC000070451558 384107768 /nfs/dbraw/zinc/10/77/68/384107768.db2.gz BTPUKUHUPDKDFK-UHFFFAOYSA-N 0 3 217.232 1.295 40 0 BDABHN C[C@H](c1nccs1)N(C)C(=O)[C@H](C)N ZINC000079436379 384146743 /nfs/dbraw/zinc/14/67/43/384146743.db2.gz YWMBHAQABXHFTI-NKWVEPMBSA-N 0 3 213.306 1.010 40 0 BDABHN CC[C@H](CO)NCc1cccc(OC)c1 ZINC000008337106 384199579 /nfs/dbraw/zinc/19/95/79/384199579.db2.gz NSPUCBFOLNRDTC-LLVKDONJSA-N 0 3 209.289 1.556 40 0 BDABHN Nc1cc(-c2c[nH]nc2[C@@H]2CCCCN2)ccn1 ZINC000072357467 384215154 /nfs/dbraw/zinc/21/51/54/384215154.db2.gz TUKIJXZFYKWPCV-NSHDSACASA-N 0 3 243.314 1.869 40 0 BDABHN Cc1nc(C2CN(C(C)C)C2)cc(=O)[nH]1 ZINC000072381396 384216989 /nfs/dbraw/zinc/21/69/89/384216989.db2.gz KEXKCVKACRULFX-UHFFFAOYSA-N 0 3 207.277 1.298 40 0 BDABHN O=C1CC[C@H]2[C@H](CCN2Cc2ccccc2)N1 ZINC000096186176 384440571 /nfs/dbraw/zinc/44/05/71/384440571.db2.gz GRBCQNKWILOOTC-STQMWFEESA-N 0 3 230.311 1.540 40 0 BDABHN O=C1C[C@H]2CC[C@@H](CN1)N2Cc1ccccc1 ZINC000100402834 384573541 /nfs/dbraw/zinc/57/35/41/384573541.db2.gz IZTSYUBBKNSBJC-OLZOCXBDSA-N 0 3 230.311 1.540 40 0 BDABHN O=C(C1C=C2C=CC=C[C@@H]2OC1=O)C(F)(F)F ZINC000100502994 384645827 /nfs/dbraw/zinc/64/58/27/384645827.db2.gz HOESXULNIOQUOK-SFYZADRCSA-N 0 3 244.168 1.712 40 0 BDABHN NCc1csc(-c2ccc(N)cc2)n1 ZINC000082639860 384698658 /nfs/dbraw/zinc/69/86/58/384698658.db2.gz YZBUKOPJZNJTEC-UHFFFAOYSA-N 0 3 205.286 1.851 40 0 BDABHN Cc1ccc(C2(O)CCN(C)CC2)s1 ZINC000084006867 384828631 /nfs/dbraw/zinc/82/86/31/384828631.db2.gz PFGBDWUARFLSEQ-UHFFFAOYSA-N 0 3 211.330 1.970 40 0 BDABHN NCc1csc(-c2cnn(CC3CC3)c2)n1 ZINC000095093942 384907218 /nfs/dbraw/zinc/90/72/18/384907218.db2.gz CRCPAPLOXWNMIW-UHFFFAOYSA-N 0 3 234.328 1.875 40 0 BDABHN CCOc1c(C)cccc1CNC[C@@H](C)O ZINC000095094843 384965175 /nfs/dbraw/zinc/96/51/75/384965175.db2.gz KCDOGHSXBWHCTO-LLVKDONJSA-N 0 3 223.316 1.864 40 0 BDABHN CCSc1ncc(CNCCCOC)cn1 ZINC000062717326 385030521 /nfs/dbraw/zinc/03/05/21/385030521.db2.gz GJLVIGZNOPOJLE-UHFFFAOYSA-N 0 3 241.360 1.715 40 0 BDABHN CCSc1ncc(CNCCCCO)cn1 ZINC000062717335 385031437 /nfs/dbraw/zinc/03/14/37/385031437.db2.gz SKHXSJTUCSVKCL-UHFFFAOYSA-N 0 3 241.360 1.451 40 0 BDABHN c1cc([C@@H]2CCN(Cc3cccnc3)C2)n[nH]1 ZINC000072187655 385043746 /nfs/dbraw/zinc/04/37/46/385043746.db2.gz KWZYSLMHJALBIR-GFCCVEGCSA-N 0 3 228.299 1.794 40 0 BDABHN CC[C@@H](C)[C@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510444 385248663 /nfs/dbraw/zinc/24/86/63/385248663.db2.gz JQTFBPXJFVGEPQ-XCBNKYQSSA-N 0 3 232.287 1.776 40 0 BDABHN O=c1c2c(cnn1C1CCCC1)CCNC2 ZINC000095098021 385483233 /nfs/dbraw/zinc/48/32/33/385483233.db2.gz PSDYVNRMOCVFEL-UHFFFAOYSA-N 0 3 219.288 1.004 40 0 BDABHN CC[C@H](CO)NCc1cnc(SC)nc1 ZINC000062717209 385713804 /nfs/dbraw/zinc/71/38/04/385713804.db2.gz RIFFUONHLTXDAQ-SECBINFHSA-N 0 3 227.333 1.059 40 0 BDABHN NC[C@@H](c1ccncc1)N1CCCCC1 ZINC000032021190 385757100 /nfs/dbraw/zinc/75/71/00/385757100.db2.gz UVTPSVJPZZHEDH-LBPRGKRZSA-N 0 3 205.305 1.567 40 0 BDABHN CC(C)Cc1nsc(N2CCNCC2)n1 ZINC000213688090 385782554 /nfs/dbraw/zinc/78/25/54/385782554.db2.gz DOYQOFJCEGVUDN-UHFFFAOYSA-N 0 3 226.349 1.146 40 0 BDABHN CCCc1ccc(CNCCOC)n1C ZINC000226020702 386231910 /nfs/dbraw/zinc/23/19/10/386231910.db2.gz OIERHPBQIHXWFB-UHFFFAOYSA-N 0 3 210.321 1.714 40 0 BDABHN C[C@@H]1CCCN(c2ccncc2CN)C1 ZINC000088114697 386826022 /nfs/dbraw/zinc/82/60/22/386826022.db2.gz UISRPZWNRQHEQU-SNVBAGLBSA-N 0 3 205.305 1.777 40 0 BDABHN CCN(CC)CCNCc1cn(C)nc1C ZINC000125923395 387852999 /nfs/dbraw/zinc/85/29/99/387852999.db2.gz FDXPNVDSKVGOJB-UHFFFAOYSA-N 0 3 224.352 1.160 40 0 BDABHN CCCn1nc(C)cc1CNCCCCO ZINC000256052159 387860944 /nfs/dbraw/zinc/86/09/44/387860944.db2.gz MCXBDCBKBYXJNN-UHFFFAOYSA-N 0 3 225.336 1.464 40 0 BDABHN Cc1c(F)cccc1CN1CC[C@@H](O)C1 ZINC000038538758 388371197 /nfs/dbraw/zinc/37/11/97/388371197.db2.gz MFZXNHCASYGCSS-LLVKDONJSA-N 0 3 209.264 1.701 40 0 BDABHN COc1ccc(CN2CC[C@@H](O)C2)cc1C ZINC000038538904 388371335 /nfs/dbraw/zinc/37/13/35/388371335.db2.gz FQIZILXRTMZPTH-GFCCVEGCSA-N 0 3 221.300 1.570 40 0 BDABHN Clc1ccc(C[C@@H]2CNCCO2)cc1 ZINC000059470844 388397232 /nfs/dbraw/zinc/39/72/32/388397232.db2.gz SPUGFTAFIPYATD-LLVKDONJSA-N 0 3 211.692 1.871 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(OC)cc1 ZINC000242723259 388400584 /nfs/dbraw/zinc/40/05/84/388400584.db2.gz YJRBAAJTLOQLSQ-QWHCGFSZSA-N 0 3 249.310 1.513 40 0 BDABHN Fc1cccc2c(N3CCNCC3)ccnc12 ZINC000040175316 132296106 /nfs/dbraw/zinc/29/61/06/132296106.db2.gz HGSSQMNZLQKAKC-UHFFFAOYSA-N 0 3 231.274 1.784 40 0 BDABHN Cc1cnc(N2CCN[C@H](C)C2)nc1Cl ZINC000072203412 132396597 /nfs/dbraw/zinc/39/65/97/132396597.db2.gz JHEURMRMMBAQQM-MRVPVSSYSA-N 0 3 226.711 1.237 40 0 BDABHN c1nc(COc2cccnc2)c2n1CCCNC2 ZINC000306127014 135368823 /nfs/dbraw/zinc/36/88/23/135368823.db2.gz FLMAHLKWZOZSEY-UHFFFAOYSA-N 0 3 244.298 1.350 40 0 BDABHN Cc1ccc(C)c(CN(CCO)CCO)c1 ZINC000001585902 397917782 /nfs/dbraw/zinc/91/77/82/397917782.db2.gz DFEZODZAYCRHAK-UHFFFAOYSA-N 0 3 223.316 1.090 40 0 BDABHN c1ccc2c(c1)OC[C@H](CNC1CC1)O2 ZINC000036947961 409791878 /nfs/dbraw/zinc/79/18/78/409791878.db2.gz ZMFDDGSEGURALT-JTQLQIEISA-N 0 3 205.257 1.578 40 0 BDABHN N[C@@H]1c2ccc(Br)cc2C[C@@H]1O ZINC000072406689 410028331 /nfs/dbraw/zinc/02/83/31/410028331.db2.gz YZIMVSYYLNJRLQ-DTWKUNHWSA-N 0 3 228.089 1.366 40 0 BDABHN CC1CCN([C@@H](CN)c2cccnc2)CC1 ZINC000019771665 168186421 /nfs/dbraw/zinc/18/64/21/168186421.db2.gz FHSGAHODISKNAP-ZDUSSCGKSA-N 0 3 219.332 1.813 40 0 BDABHN CCNCc1ccc(Br)nc1 ZINC000072194557 170126886 /nfs/dbraw/zinc/12/68/86/170126886.db2.gz BFLXSKZTPUZOCG-UHFFFAOYSA-N 0 3 215.094 1.954 40 0 BDABHN CCOCCCNCc1cn(CC)nc1C ZINC000256051634 170381352 /nfs/dbraw/zinc/38/13/52/170381352.db2.gz JYRCWNUJEUOTSP-UHFFFAOYSA-N 0 3 225.336 1.728 40 0 BDABHN CC[C@H](C)[C@@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000034689304 171369560 /nfs/dbraw/zinc/36/95/60/171369560.db2.gz QYFKHMNKZMJIHM-GARJFASQSA-N 0 3 212.337 1.618 40 0 BDABHN CCc1ccccc1-n1cnc(CN)c1 ZINC000082639009 171870188 /nfs/dbraw/zinc/87/01/88/171870188.db2.gz MBUMVDBSPPRPQZ-UHFFFAOYSA-N 0 3 201.273 1.893 40 0 BDABHN CN1CCC[C@@H]1c1nccnc1-n1ccnc1 ZINC000072382195 173035998 /nfs/dbraw/zinc/03/59/98/173035998.db2.gz JAOVEODSSMCAFP-SNVBAGLBSA-N 0 3 229.287 1.429 40 0 BDABHN CN(C)c1ccc([C@H]2CCCN(C)C2)nc1 ZINC000072381234 173048951 /nfs/dbraw/zinc/04/89/51/173048951.db2.gz HAMYRKUTYKMWNY-NSHDSACASA-N 0 3 219.332 1.957 40 0 BDABHN CN1CCC[C@H]1c1cnc(-c2cc[nH]n2)cn1 ZINC000257339685 173058350 /nfs/dbraw/zinc/05/83/50/173058350.db2.gz ZCTMWUYKCAQGHP-LBPRGKRZSA-N 0 3 229.287 1.633 40 0 BDABHN CN1CC[C@H](Cc2cnc(-c3cc[nH]n3)cn2)C1 ZINC000257270599 173147860 /nfs/dbraw/zinc/14/78/60/173147860.db2.gz MUWLPKMTSYMXIH-SNVBAGLBSA-N 0 3 243.314 1.361 40 0 BDABHN CNCc1cc2cccc3c2n(c1=O)[C@H](C)C3 ZINC000036644000 173388386 /nfs/dbraw/zinc/38/83/86/173388386.db2.gz IXAGTAMVYLXFDV-SECBINFHSA-N 0 3 228.295 1.838 40 0 BDABHN COCCCNC(=O)C[C@H](N)c1ccccc1 ZINC000036926693 174240145 /nfs/dbraw/zinc/24/01/45/174240145.db2.gz BLWIFIOODSNDCP-LBPRGKRZSA-N 0 3 236.315 1.229 40 0 BDABHN COCCNCc1cn(C(C)C)nc1C ZINC000070631444 174335801 /nfs/dbraw/zinc/33/58/01/174335801.db2.gz ZQZHGBQZEBFVGN-UHFFFAOYSA-N 0 3 211.309 1.508 40 0 BDABHN COc1ccc(-c2c[nH]c(N)n2)cc1OC ZINC000031891163 175035694 /nfs/dbraw/zinc/03/56/94/175035694.db2.gz UVADNQLAIFRWHT-UHFFFAOYSA-N 0 3 219.244 1.676 40 0 BDABHN COc1ccc(C2=NO[C@H](CN)C2)cc1OC ZINC000070434957 175085260 /nfs/dbraw/zinc/08/52/60/175085260.db2.gz WGIBGJPLZYKVJO-VIFPVBQESA-N 0 3 236.271 1.156 40 0 BDABHN COc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1 ZINC000011958402 175104665 /nfs/dbraw/zinc/10/46/65/175104665.db2.gz XFIGDNDEWOITCP-LBPRGKRZSA-N 0 3 236.315 1.295 40 0 BDABHN COc1ccc2c(c1)[C@H]1OCCN[C@@H]1CC2 ZINC000001611847 175217199 /nfs/dbraw/zinc/21/71/99/175217199.db2.gz ZBQMPCXNGKZCPK-CHWSQXEVSA-N 0 3 219.284 1.671 40 0 in-vitro BDABHN COc1cccc(CN(CCO)C(C)C)c1 ZINC000049825646 175256399 /nfs/dbraw/zinc/25/63/99/175256399.db2.gz DKVLIKLUCJTSKB-UHFFFAOYSA-N 0 3 223.316 1.898 40 0 BDABHN COc1cccc(CN2CC[C@H](O)C2)c1 ZINC000038538846 175260224 /nfs/dbraw/zinc/26/02/24/175260224.db2.gz LPYMTQJBJKJOAF-NSHDSACASA-N 0 3 207.273 1.262 40 0 BDABHN C[C@@H](c1ccc(F)cc1)N(C(=O)CN)C1CC1 ZINC000079421202 176014610 /nfs/dbraw/zinc/01/46/10/176014610.db2.gz XYGUUUJMNWHOHC-VIFPVBQESA-N 0 3 236.290 1.836 40 0 BDABHN C[C@H](c1ccccn1)N1CCC[C@H](CO)C1 ZINC000072203954 177043684 /nfs/dbraw/zinc/04/36/84/177043684.db2.gz CCCKFMGXAZWYAU-NEPJUHHUSA-N 0 3 220.316 1.847 40 0 BDABHN C[C@H](c1ccccn1)N1CCC[C@H](O)C1 ZINC000072203945 177043713 /nfs/dbraw/zinc/04/37/13/177043713.db2.gz IKDJNGOSFJDSOY-MNOVXSKESA-N 0 3 206.289 1.599 40 0 BDABHN CC(C)(C)OC(=O)CCc1cnccc1N ZINC000228938505 518791153 /nfs/dbraw/zinc/79/11/53/518791153.db2.gz NCZZSOYQKYCGSD-UHFFFAOYSA-N 0 3 222.288 1.938 40 0 BDABHN COCCN(C)c1cccc([C@H]2CCCN2C)n1 ZINC000072386846 523636070 /nfs/dbraw/zinc/63/60/70/523636070.db2.gz IYSOYMWKCZAVGX-CYBMUJFWSA-N 0 3 249.358 1.931 40 0 BDABHN COc1ccc2c(c1OC)CNCCC2 ZINC000225742705 525613472 /nfs/dbraw/zinc/61/34/72/525613472.db2.gz DFNFDHRPLLRVQC-UHFFFAOYSA-N 0 3 207.273 1.740 40 0 BDABHN NCc1cc(OC(F)F)c(Cl)cn1 ZINC001504245133 963641769 /nfs/dbraw/zinc/64/17/69/963641769.db2.gz USMIJCVFKDFBLK-UHFFFAOYSA-N 0 3 208.595 1.795 40 0 BDABHN Cc1cc(CN2CC[C@@H](O)C2)ccc1F ZINC000038538896 178000422 /nfs/dbraw/zinc/00/04/22/178000422.db2.gz RZHLITVBKAITBF-LLVKDONJSA-N 0 3 209.264 1.701 40 0 BDABHN Cc1ccc(CN(CCO)C2CC2)cc1 ZINC000048065353 342671216 /nfs/dbraw/zinc/67/12/16/342671216.db2.gz LUAIFRWTFZOIQM-UHFFFAOYSA-N 0 3 205.301 1.952 40 0 BDABHN CCOc1cccc(CNC[C@@H](C)O)c1 ZINC000008325232 342797955 /nfs/dbraw/zinc/79/79/55/342797955.db2.gz BJNSAXOVNYADGF-SNVBAGLBSA-N 0 3 209.289 1.556 40 0 BDABHN CCO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 ZINC000096057811 398312382 /nfs/dbraw/zinc/31/23/82/398312382.db2.gz IUXWEIBNXRBVHO-YNEHKIRRSA-N 0 3 225.332 1.665 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(OC)cc1 ZINC000217670354 398322582 /nfs/dbraw/zinc/32/25/82/398322582.db2.gz YJRBAAJTLOQLSQ-OLZOCXBDSA-N 0 3 249.310 1.513 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1cccc(OC)c1 ZINC000217670136 398322800 /nfs/dbraw/zinc/32/28/00/398322800.db2.gz LNISMTZZVFQDHO-OLZOCXBDSA-N 0 3 249.310 1.513 40 0 BDABHN COC(=O)C[C@@H](C)NCc1ccccc1OC ZINC000035747737 343303516 /nfs/dbraw/zinc/30/35/16/343303516.db2.gz LAHPMPRIVRYSJO-SNVBAGLBSA-N 0 3 237.299 1.736 40 0 BDABHN C[C@H](N)C(=O)N[C@@H](C)c1cccc(Cl)c1 ZINC000038092783 343316665 /nfs/dbraw/zinc/31/66/65/343316665.db2.gz OLUXNBVXNWJBQB-YUMQZZPRSA-N 0 3 226.707 1.864 40 0 BDABHN O=c1cc2n(cc1O)[C@H]1CCCC[C@H]1NC2 ZINC000040164034 343398018 /nfs/dbraw/zinc/39/80/18/343398018.db2.gz OYXZENZTYWZNNE-ZJUUUORDSA-N 0 3 220.272 1.141 40 0 BDABHN CCN(Cc1ccccc1F)C(=O)[C@H](C)N ZINC000079420535 343400714 /nfs/dbraw/zinc/40/07/14/343400714.db2.gz AVFSDVWUJLFUPJ-VIFPVBQESA-N 0 3 224.279 1.521 40 0 BDABHN CC[C@@H](c1ccccc1)N(C)C(=O)[C@H](C)N ZINC000079421254 343400754 /nfs/dbraw/zinc/40/07/54/343400754.db2.gz DCHFAJJXEQGGDU-JQWIXIFHSA-N 0 3 220.316 1.943 40 0 BDABHN CN(CCO)Cc1cccc(Br)c1 ZINC000049633816 343604760 /nfs/dbraw/zinc/60/47/60/343604760.db2.gz FTOVUGFWLNAHDH-UHFFFAOYSA-N 0 3 244.132 1.873 40 0 BDABHN Nc1nc(-c2ccc3c(c2)OCO3)c[nH]1 ZINC000036157464 343944561 /nfs/dbraw/zinc/94/45/61/343944561.db2.gz ZBSWWBGNXOJRPS-UHFFFAOYSA-N 0 3 203.201 1.388 40 0 BDABHN Cc1cccc(C)c1-n1cc(CN)nn1 ZINC000585143444 344178425 /nfs/dbraw/zinc/17/84/25/344178425.db2.gz MNLVQRGBBKJWMS-UHFFFAOYSA-N 0 3 202.261 1.343 40 0 BDABHN NCc1cn(Cc2ccc3ccccc3c2)nn1 ZINC000585143374 344178509 /nfs/dbraw/zinc/17/85/09/344178509.db2.gz FFKMUYKAOUFIBR-UHFFFAOYSA-N 0 3 238.294 1.938 40 0 BDABHN CN1C[C@H]2CCN(C(=O)c3ccsc3)[C@@H]2C1 ZINC000585107625 344135122 /nfs/dbraw/zinc/13/51/22/344135122.db2.gz ALQLHJFBHMVPPA-MWLCHTKSSA-N 0 3 236.340 1.524 40 0 BDABHN CN1CC[C@H](c2ccccc2F)[C@@H](CO)C1 ZINC000022116080 347100704 /nfs/dbraw/zinc/10/07/04/347100704.db2.gz MTPBJZJBULTHST-MNOVXSKESA-N 0 3 223.291 1.853 40 0 BDABHN Cc1cccc(NC(=O)[C@H](N)C(C)C)n1 ZINC000083891295 179140546 /nfs/dbraw/zinc/14/05/46/179140546.db2.gz RPPGMUVXFFONCE-SNVBAGLBSA-N 0 3 207.277 1.312 40 0 BDABHN Cc1cccc([C@H]2CCCN(C(=O)CN)C2)n1 ZINC000072383393 179203845 /nfs/dbraw/zinc/20/38/45/179203845.db2.gz QDAVSWBEVQNBLZ-NSHDSACASA-N 0 3 233.315 1.055 40 0 BDABHN CCCNCc1cnc(NC(C)C)nc1 ZINC000062717615 259407473 /nfs/dbraw/zinc/40/74/73/259407473.db2.gz HCSXJPLTHYNGEN-UHFFFAOYSA-N 0 3 208.309 1.797 40 0 BDABHN COC(=O)[C@@H](C(C)C)N1CCC(C)CC1 ZINC000022123335 350084308 /nfs/dbraw/zinc/08/43/08/350084308.db2.gz DZFTVPOHLWWIRN-LLVKDONJSA-N 0 3 213.321 1.916 40 0 BDABHN Cc1ncnc2c1CCN(Cc1ccco1)CC2 ZINC000096058587 180291167 /nfs/dbraw/zinc/29/11/67/180291167.db2.gz DWXMPJFFFPCJAF-UHFFFAOYSA-N 0 3 243.310 1.979 40 0 BDABHN Cc1ncnc2c1CCN(Cc1ccoc1)CC2 ZINC000096058588 180291216 /nfs/dbraw/zinc/29/12/16/180291216.db2.gz KANQKWROIAVWJV-UHFFFAOYSA-N 0 3 243.310 1.979 40 0 BDABHN Cc1nn(C)c(F)c1CNCCCOC(C)C ZINC000256050207 180351404 /nfs/dbraw/zinc/35/14/04/180351404.db2.gz DECRPYIAPYLSNY-UHFFFAOYSA-N 0 3 243.326 1.772 40 0 BDABHN CCN1CCC2(CC1)c1ccccc1NC2=O ZINC000033824259 363149070 /nfs/dbraw/zinc/14/90/70/363149070.db2.gz NMQXSMRPHNDIOB-UHFFFAOYSA-N 0 3 230.311 1.992 40 0 BDABHN CC(=O)N1CCC2(CC1)CNCc1ccccc12 ZINC000096157334 188147574 /nfs/dbraw/zinc/14/75/74/188147574.db2.gz QQXICGRHDOXXDX-UHFFFAOYSA-N 0 3 244.338 1.670 40 0 BDABHN CCOc1ccccc1NC(=O)CNC ZINC000019482964 188180659 /nfs/dbraw/zinc/18/06/59/188180659.db2.gz LQDHJDQOXSDJHD-UHFFFAOYSA-N 0 3 208.261 1.243 40 0 BDABHN CC[C@@H](C)[C@@H](N)C(=O)N1CCC(C)CC1 ZINC000019489290 356642846 /nfs/dbraw/zinc/64/28/46/356642846.db2.gz ABKYPXAITGORTR-GHMZBOCLSA-N 0 3 212.337 1.618 40 0 BDABHN CC(C)(C)OC(=O)Nc1cnc(CN)cn1 ZINC000026522381 357166722 /nfs/dbraw/zinc/16/67/22/357166722.db2.gz RPXRWQLSUYIKRJ-UHFFFAOYSA-N 0 3 224.264 1.282 40 0 in-vitro BDABHN CC(C)N1CCC(c2cc(CCO)on2)CC1 ZINC000205702045 368359824 /nfs/dbraw/zinc/35/98/24/368359824.db2.gz NMIBYNUTIDZUGC-UHFFFAOYSA-N 0 3 238.331 1.797 40 0 BDABHN CN1CCC[C@H]1c1cnc(-c2ncc[nH]2)cn1 ZINC000205693965 369998371 /nfs/dbraw/zinc/99/83/71/369998371.db2.gz MFHYLOVUSJCDLB-NSHDSACASA-N 0 3 229.287 1.633 40 0 BDABHN N[C@@H](CC(=O)NC[C@@H]1CCCO1)c1ccccc1 ZINC000019440013 181538202 /nfs/dbraw/zinc/53/82/02/181538202.db2.gz DMZJZKJDHOFBDB-STQMWFEESA-N 0 3 248.326 1.372 40 0 BDABHN OCCC1(O)CCN(Cc2ccccc2)CC1 ZINC000000136661 183043162 /nfs/dbraw/zinc/04/31/62/183043162.db2.gz UNAOMPMSVGOVHN-UHFFFAOYSA-N 0 3 235.327 1.396 40 0 BDABHN CCN1CCN(c2ccc(C)cc2N)CC1 ZINC000008702598 383929775 /nfs/dbraw/zinc/92/97/75/383929775.db2.gz ZRJHDWXESDHRSH-UHFFFAOYSA-N 0 3 219.332 1.719 40 0 BDABHN CC(=O)CC(=O)NCCCN1CCCCCC1 ZINC000001718854 383930832 /nfs/dbraw/zinc/93/08/32/383930832.db2.gz KXDGZLFCRIRNFI-UHFFFAOYSA-N 0 3 240.347 1.348 40 0 BDABHN Cc1cc(C(F)(F)F)cc(N(C)N)n1 ZINC000090400414 384021793 /nfs/dbraw/zinc/02/17/93/384021793.db2.gz ZDVZUFBUTIMKJB-UHFFFAOYSA-N 0 3 205.183 1.719 40 0 BDABHN NC[C@H]1CC(c2cccc(Cl)c2)=NO1 ZINC000069978432 384070928 /nfs/dbraw/zinc/07/09/28/384070928.db2.gz GFUSKDVOLQNUOY-SECBINFHSA-N 0 3 210.664 1.792 40 0 BDABHN CCN(CCO)C[C@@H]1COc2ccccc2O1 ZINC000005807693 384129271 /nfs/dbraw/zinc/12/92/71/384129271.db2.gz IJVPIJBQDRDFIM-LLVKDONJSA-N 0 3 237.299 1.141 40 0 BDABHN COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1O ZINC000072187436 384197334 /nfs/dbraw/zinc/19/73/34/384197334.db2.gz LNTDJAQQPGLCGB-OLZOCXBDSA-N 0 3 249.310 1.042 40 0 BDABHN CC(C)[C@@H](N)c1nc2cnccc2n1C ZINC000084132266 384225880 /nfs/dbraw/zinc/22/58/80/384225880.db2.gz UHPIGYAHGAVAFK-SNVBAGLBSA-N 0 3 204.277 1.624 40 0 BDABHN Cn1nc(COc2ccccn2)c2c1CCNC2 ZINC000096259840 384342897 /nfs/dbraw/zinc/34/28/97/384342897.db2.gz WSLRQVDKJIDXDV-UHFFFAOYSA-N 0 3 244.298 1.040 40 0 BDABHN c1cnc2c(c1)CNCCN2Cc1ccncc1 ZINC000096260856 384446872 /nfs/dbraw/zinc/44/68/72/384446872.db2.gz UIXSHZMWJOGNPD-UHFFFAOYSA-N 0 3 240.310 1.586 40 0 BDABHN O=C1CC[C@H]2[C@@H](CCN2Cc2cccs2)N1 ZINC000096056437 384429971 /nfs/dbraw/zinc/42/99/71/384429971.db2.gz WHSHBUZGQVUVBN-MNOVXSKESA-N 0 3 236.340 1.601 40 0 BDABHN Cc1nc([C@@H]([NH3+])Cc2ccccc2)cc(=O)[n-]1 ZINC000019285185 384515131 /nfs/dbraw/zinc/51/51/31/384515131.db2.gz LCXBBGQXJMYBLG-NSHDSACASA-N 0 3 229.283 1.321 40 0 BDABHN Clc1csc(N2CCNCC2)n1 ZINC000075835245 384648659 /nfs/dbraw/zinc/64/86/59/384648659.db2.gz RONHBPYLQWCXBG-UHFFFAOYSA-N 0 3 203.698 1.206 40 0 BDABHN Cc1noc(C[C@@H](N)c2ccccc2)n1 ZINC000021806821 384693904 /nfs/dbraw/zinc/69/39/04/384693904.db2.gz DGYTXYALZMGNJZ-SNVBAGLBSA-N 0 3 203.245 1.621 40 0 BDABHN COc1ccccc1C[C@H]1CNCCO1 ZINC000083986644 384966415 /nfs/dbraw/zinc/96/64/15/384966415.db2.gz OCETYPNJHFHINV-NSHDSACASA-N 0 3 207.273 1.226 40 0 BDABHN CCCNc1ncc(CN[C@H](CC)CO)cn1 ZINC000062717682 385040543 /nfs/dbraw/zinc/04/05/43/385040543.db2.gz DDHBRUSWVCFMJH-LLVKDONJSA-N 0 3 238.335 1.159 40 0 BDABHN Cn1c(=O)c2c(nc1-c1ccccc1)CCNC2 ZINC000096516475 385259480 /nfs/dbraw/zinc/25/94/80/385259480.db2.gz CUQAOSVRTIPBCS-UHFFFAOYSA-N 0 3 241.294 1.093 40 0 BDABHN CN[C@H]1CCc2c1cnn2C1CCOCC1 ZINC000095098090 385483938 /nfs/dbraw/zinc/48/39/38/385483938.db2.gz YZBYINKFFJAPIC-NSHDSACASA-N 0 3 221.304 1.441 40 0 BDABHN CCSc1ncc(CNC[C@H](C)O)cn1 ZINC000062717334 385713885 /nfs/dbraw/zinc/71/38/85/385713885.db2.gz FEIZGRBAFPDTSF-QMMMGPOBSA-N 0 3 227.333 1.059 40 0 BDABHN C[C@]1(C(N)=O)CCCN(Cc2ccncc2)C1 ZINC000257234343 385754733 /nfs/dbraw/zinc/75/47/33/385754733.db2.gz GTBSEOLHYMYDDR-ZDUSSCGKSA-N 0 3 233.315 1.169 40 0 BDABHN CCOCCN1CC[C@H](c2n[nH]cc2C)C1 ZINC000257237447 385756609 /nfs/dbraw/zinc/75/66/09/385756609.db2.gz HGMPXACIERJKDQ-NSHDSACASA-N 0 3 223.320 1.544 40 0 BDABHN COC(=O)c1ccc2c(c1)[C@@]1(CCN1)CO2 ZINC000306145963 385994669 /nfs/dbraw/zinc/99/46/69/385994669.db2.gz XIOBTLHCGXLMBP-GFCCVEGCSA-N 0 3 219.240 1.054 40 0 BDABHN CSc1ccc(C2=NO[C@H](CN)C2)cc1 ZINC000222549961 386052377 /nfs/dbraw/zinc/05/23/77/386052377.db2.gz YONZMYDRVVTDEC-VIFPVBQESA-N 0 3 222.313 1.860 40 0 BDABHN CC(C)[C@@H](N)c1nc2ccccc2n1CCO ZINC000037900706 386102411 /nfs/dbraw/zinc/10/24/11/386102411.db2.gz SFWGKDRDTHHZGC-GFCCVEGCSA-N 0 3 233.315 1.684 40 0 BDABHN CN[C@@H](CO)c1cccc(C(F)(F)F)c1 ZINC000038121291 386124823 /nfs/dbraw/zinc/12/48/23/386124823.db2.gz VCPBQYAPSYZGLN-VIFPVBQESA-N 0 3 219.206 1.958 40 0 BDABHN CCc1ccc(CNCCOC)n1CC ZINC000226019700 386231772 /nfs/dbraw/zinc/23/17/72/386231772.db2.gz MQRIGXOKHXVKJG-UHFFFAOYSA-N 0 3 210.321 1.806 40 0 BDABHN Cc1c(CN)nnn1-c1ccccc1F ZINC000062237442 386508065 /nfs/dbraw/zinc/50/80/65/386508065.db2.gz JXGHFDYNOLVGGJ-UHFFFAOYSA-N 0 3 206.224 1.174 40 0 BDABHN NCc1ccc(N2CCCCC2=O)nc1 ZINC000098214005 386582986 /nfs/dbraw/zinc/58/29/86/386582986.db2.gz QWAMVEGIKPIFCS-UHFFFAOYSA-N 0 3 205.261 1.057 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1ccc(F)cc1 ZINC000011958385 387004618 /nfs/dbraw/zinc/00/46/18/387004618.db2.gz PAPWYTFAEIVJJH-NSHDSACASA-N 0 3 224.279 1.425 40 0 BDABHN CC(C)(C)OC(=O)N[C@H]1CCN(CC2CC2)C1 ZINC000067800920 387854831 /nfs/dbraw/zinc/85/48/31/387854831.db2.gz GOLIFRGHZSFNBN-NSHDSACASA-N 0 3 240.347 1.995 40 0 BDABHN CCCn1nccc1CNCCCCO ZINC000233406593 387856645 /nfs/dbraw/zinc/85/66/45/387856645.db2.gz BCDZAKFQNDHEDC-UHFFFAOYSA-N 0 3 211.309 1.155 40 0 BDABHN CN[C@@H](CN)c1ccccc1Br ZINC000050269918 387954145 /nfs/dbraw/zinc/95/41/45/387954145.db2.gz GPFZOTUSZMDDIF-VIFPVBQESA-N 0 3 229.121 1.668 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1cccc(OC)c1 ZINC000242548486 388399363 /nfs/dbraw/zinc/39/93/63/388399363.db2.gz LNISMTZZVFQDHO-STQMWFEESA-N 0 3 249.310 1.513 40 0 BDABHN CCCNc1ncc(CNC(C)C)cn1 ZINC000062717709 388656181 /nfs/dbraw/zinc/65/61/81/388656181.db2.gz LWJSNWCBCFJMNL-UHFFFAOYSA-N 0 3 208.309 1.797 40 0 BDABHN CCCCOc1cc2ncc(CN)c(C)n2n1 ZINC000225725731 388842755 /nfs/dbraw/zinc/84/27/55/388842755.db2.gz PQYZIXUJZSZHTF-UHFFFAOYSA-N 0 3 234.303 1.675 40 0 BDABHN c1ccn(-c2ccc(N3CCNCC3)nc2)c1 ZINC000328579606 132243976 /nfs/dbraw/zinc/24/39/76/132243976.db2.gz QTCYCFAEFFZJSB-UHFFFAOYSA-N 0 3 228.299 1.282 40 0 BDABHN Cc1ccc(-c2ccc(N3CCNCC3)nn2)o1 ZINC000071976793 132395277 /nfs/dbraw/zinc/39/52/77/132395277.db2.gz CECAGRRJMXRYFT-UHFFFAOYSA-N 0 3 244.298 1.455 40 0 BDABHN CC(C)S(=O)(=O)c1ccc(CN)cc1 ZINC000072220983 167319572 /nfs/dbraw/zinc/31/95/72/167319572.db2.gz YUJMSYNGTGYQBB-UHFFFAOYSA-N 0 3 213.302 1.327 40 0 BDABHN CC(C)N1Cc2cncn2[C@H](CN(C)C)C1 ZINC000248125739 167034822 /nfs/dbraw/zinc/03/48/22/167034822.db2.gz ONKJSZPMQAYKCX-GFCCVEGCSA-N 0 3 222.336 1.210 40 0 BDABHN COC(=O)[C@H]1CNCC[C@@H]1c1ccc(F)cc1 ZINC000044135923 411298656 /nfs/dbraw/zinc/29/86/56/411298656.db2.gz RZEZOADMYHLFJC-NEPJUHHUSA-N 0 3 237.274 1.692 40 0 BDABHN CCNC(=O)N1CCN(C2CCCCC2)CC1 ZINC000016681690 170073119 /nfs/dbraw/zinc/07/31/19/170073119.db2.gz ZECHNUUXBGWDNU-UHFFFAOYSA-N 0 3 239.363 1.666 40 0 BDABHN CCOC(=O)C1[C@@H]2CN(Cc3ccccc3)C[C@H]12 ZINC000026897538 170193420 /nfs/dbraw/zinc/19/34/20/170193420.db2.gz YUKFHBYDDJRSIY-PBWFPOADSA-N 0 3 245.322 1.928 40 0 BDABHN CCOCCCNCc1c(C)cnn1CC ZINC000256051496 170380897 /nfs/dbraw/zinc/38/08/97/170380897.db2.gz JJSPNHFKYVIRCB-UHFFFAOYSA-N 0 3 225.336 1.728 40 0 BDABHN CCOCCCNCc1cnn(CC)c1F ZINC000256049669 170381389 /nfs/dbraw/zinc/38/13/89/170381389.db2.gz AWRCCPJBVQYRQH-UHFFFAOYSA-N 0 3 229.299 1.558 40 0 BDABHN C[C@@H]1C[C@H]2C=CC=C[C@H]2N1Cc1cc(N)nn1C ZINC000408716627 411915334 /nfs/dbraw/zinc/91/53/34/411915334.db2.gz OZGNYYJORXTVMQ-NQBHXWOUSA-N 0 3 244.342 1.707 40 0 BDABHN CC[C@H](C)NC(=O)C[C@H](N)c1ccccc1 ZINC000019434718 171327147 /nfs/dbraw/zinc/32/71/47/171327147.db2.gz YIKLYLZBWHRKCS-JQWIXIFHSA-N 0 3 220.316 1.991 40 0 BDABHN CCc1nccn1[C@@H]1CCCN(C[C@@H]2CO2)C1 ZINC000096510523 172029568 /nfs/dbraw/zinc/02/95/68/172029568.db2.gz LBACWQHVIOANBO-VXGBXAGGSA-N 0 3 235.331 1.481 40 0 BDABHN CN(C)C(=O)N1C[C@H]2c3ccccc3CN[C@@H]2C1 ZINC000096268941 172378816 /nfs/dbraw/zinc/37/88/16/172378816.db2.gz NQDZNLSAVLJURM-QWHCGFSZSA-N 0 3 245.326 1.239 40 0 BDABHN Cn1nc([C@@H]2CCCN(C)C2)c2nccnc21 ZINC000072370019 173023300 /nfs/dbraw/zinc/02/33/00/173023300.db2.gz WRGQFIMYCVFSQY-SECBINFHSA-N 0 3 231.303 1.173 40 0 BDABHN CN1CCC[C@@H]1CNCc1cccnc1 ZINC000096511172 173033813 /nfs/dbraw/zinc/03/38/13/173033813.db2.gz YBKZMBOJZAMGAS-GFCCVEGCSA-N 0 3 205.305 1.265 40 0 BDABHN CNC(=O)CN1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12 ZINC000257216099 173274748 /nfs/dbraw/zinc/27/47/48/173274748.db2.gz CTCBOUBQQVJTID-WZRBSPASSA-N 0 3 240.347 1.012 40 0 BDABHN CNCC(=O)N[C@@H](C)CCc1ccccc1 ZINC000040414480 173330914 /nfs/dbraw/zinc/33/09/14/173330914.db2.gz JRMFLEJTLGRYIT-NSHDSACASA-N 0 3 220.316 1.343 40 0 BDABHN COCCOc1c(F)cc(CN)cc1F ZINC000086894504 174366734 /nfs/dbraw/zinc/36/67/34/174366734.db2.gz IGVARLNMBGHDGH-UHFFFAOYSA-N 0 3 217.215 1.449 40 0 BDABHN COc1cc(OC)c(CN)cc1Br ZINC000083158570 175006969 /nfs/dbraw/zinc/00/69/69/175006969.db2.gz NPGUBLJDXVPKDN-UHFFFAOYSA-N 0 3 246.104 1.925 40 0 BDABHN COc1ccc(Br)cc1[C@@H](N)CN ZINC000035676945 175051468 /nfs/dbraw/zinc/05/14/68/175051468.db2.gz ATBIEYPQQNXRMC-QMMMGPOBSA-N 0 3 245.120 1.416 40 0 BDABHN COc1cccc(CNC(=O)[C@@H](N)C(C)C)c1 ZINC000037680437 175262216 /nfs/dbraw/zinc/26/22/16/175262216.db2.gz FWLBHJKJNGVJEA-LBPRGKRZSA-N 0 3 236.315 1.295 40 0 BDABHN COc1cccc([C@]2(C)CNCCO2)c1 ZINC000096526561 175297517 /nfs/dbraw/zinc/29/75/17/175297517.db2.gz WDMYNACHTAJTPT-LBPRGKRZSA-N 0 3 207.273 1.530 40 0 BDABHN C[C@@H]([C@@H](O)c1ccccc1)N(C)CCO ZINC000016030045 176011276 /nfs/dbraw/zinc/01/12/76/176011276.db2.gz DZUDAROQGILUTD-CMPLNLGQSA-N 0 3 209.289 1.033 40 0 in-vitro BDABHN Cc1ccc(Cc2cn(C)c(N)n2)cc1 ZINC000199550965 524692862 /nfs/dbraw/zinc/69/28/62/524692862.db2.gz KEMZWLRUIFKBMX-UHFFFAOYSA-N 0 3 201.273 1.902 40 0 BDABHN c1ncc(N2CC[C@@]3(C[C@H]4CCN3C4)C2)cn1 ZINC000003937373 526613171 /nfs/dbraw/zinc/61/31/71/526613171.db2.gz BXEURBYMVKGZGC-DGCLKSJQSA-N 0 3 230.315 1.151 40 0 BDABHN COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1OC ZINC000002547052 968489944 /nfs/dbraw/zinc/48/99/44/968489944.db2.gz IMGPTJPNIMPQCR-STQMWFEESA-N 0 3 249.310 1.306 40 0 BDABHN CC[NH+](CC)CCSc1cc(=O)[n-]cn1 ZINC000005398180 342763363 /nfs/dbraw/zinc/76/33/63/342763363.db2.gz JUJBYLAJRXQCEO-UHFFFAOYSA-N 0 3 227.333 1.204 40 0 BDABHN CC(C)N[C@H](C)C(=O)c1ccc2c(c1)OCO2 ZINC000219443787 342870522 /nfs/dbraw/zinc/87/05/22/342870522.db2.gz ZGELXFOIEWJEFM-SECBINFHSA-N 0 3 235.283 1.985 40 0 in-vitro BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccc(F)c1 ZINC000217668204 398322563 /nfs/dbraw/zinc/32/25/63/398322563.db2.gz RECSJVDZPUFSAZ-VXGBXAGGSA-N 0 3 237.274 1.644 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(F)cc1 ZINC000217668489 398322755 /nfs/dbraw/zinc/32/27/55/398322755.db2.gz AAMDSQYMUNGGNR-NEPJUHHUSA-N 0 3 237.274 1.644 40 0 BDABHN Cc1ccc2c(c1)[C@H](N)CCS2(=O)=O ZINC000020437191 342985394 /nfs/dbraw/zinc/98/53/94/342985394.db2.gz CWXNWXDUTHQXFJ-SECBINFHSA-N 0 3 211.286 1.172 40 0 BDABHN Cc1ccc([C@H](CN)N2CCOCC2)cc1C ZINC000037179872 349769862 /nfs/dbraw/zinc/76/98/62/349769862.db2.gz HJLWWLBSQZYUJL-AWEZNQCLSA-N 0 3 234.343 1.635 40 0 BDABHN C[C@H](N)C(=O)N(C)[C@@H](C)c1ccc(F)cc1 ZINC000037802965 343313177 /nfs/dbraw/zinc/31/31/77/343313177.db2.gz JYCDSWHICBANAY-IUCAKERBSA-N 0 3 224.279 1.692 40 0 BDABHN O=c1cc2n(cc1O)[C@H]1CCCC[C@@H]1NC2 ZINC000040164032 343398076 /nfs/dbraw/zinc/39/80/76/343398076.db2.gz OYXZENZTYWZNNE-UWVGGRQHSA-N 0 3 220.272 1.141 40 0 BDABHN COC(CNC[C@@H](C)C(=O)OC(C)(C)C)OC ZINC000047219077 343559726 /nfs/dbraw/zinc/55/97/26/343559726.db2.gz NPGBSFXUQKOYSB-SECBINFHSA-N 0 3 247.335 1.173 40 0 BDABHN Cc1ccc(CN2CC[C@@H](O)C2)cc1C ZINC000038538880 343783045 /nfs/dbraw/zinc/78/30/45/343783045.db2.gz ZYXHHHMIXGLBHF-CYBMUJFWSA-N 0 3 205.301 1.870 40 0 BDABHN NCCn1nc(-c2ccccc2Cl)ccc1=O ZINC000575621966 343870436 /nfs/dbraw/zinc/87/04/36/343870436.db2.gz BREOKDYWJNQGBF-UHFFFAOYSA-N 0 3 249.701 1.522 40 0 BDABHN Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCCN2)n1 ZINC000585178852 344276237 /nfs/dbraw/zinc/27/62/37/344276237.db2.gz QGUYBFADMVEGOA-SNVBAGLBSA-N 0 3 243.314 1.990 40 0 BDABHN Cc1cccc(CN(C)C(=O)[C@H](C)N)c1 ZINC000037807873 179063944 /nfs/dbraw/zinc/06/39/44/179063944.db2.gz QHZXETWGPAAAPT-JTQLQIEISA-N 0 3 206.289 1.301 40 0 BDABHN O=C(c1cccnc1)N1CCN2CCC[C@H]2C1 ZINC000027932149 347209922 /nfs/dbraw/zinc/20/99/22/347209922.db2.gz UXTGUILTYJCTMN-LBPRGKRZSA-N 0 3 231.299 1.002 40 0 BDABHN Cc1ncc(N)c(N)c1Br ZINC000098175568 180163387 /nfs/dbraw/zinc/16/33/87/180163387.db2.gz VKFANTXCEQWXDJ-UHFFFAOYSA-N 0 3 202.055 1.317 40 0 BDABHN Cc1nccn1[C@H]1CCCN(C[C@@H]2CO2)C1 ZINC000096510522 180270924 /nfs/dbraw/zinc/27/09/24/180270924.db2.gz LMWGTGDTFNJUHL-NWDGAFQWSA-N 0 3 221.304 1.227 40 0 BDABHN CCOc1ccc([C@@H](CO)N(C)C)cc1 ZINC000041218583 350580634 /nfs/dbraw/zinc/58/06/34/350580634.db2.gz AIOZQCYLHSJDGP-GFCCVEGCSA-N 0 3 209.289 1.680 40 0 BDABHN CNCc1cnn(C[C@H]2CCCOC2)c1 ZINC000575623243 350776996 /nfs/dbraw/zinc/77/69/96/350776996.db2.gz BFAJBVAHPCYWSQ-SNVBAGLBSA-N 0 3 209.293 1.029 40 0 BDABHN O=C1C[C@@]2(CN1)CCCCN2CC1CC1 ZINC000306141607 352983264 /nfs/dbraw/zinc/98/32/64/352983264.db2.gz WCAQEUUVJFNFQU-GFCCVEGCSA-N 0 3 208.305 1.141 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1ccccn1)C1CC1 ZINC000037803326 188114838 /nfs/dbraw/zinc/11/48/38/188114838.db2.gz PFCNJNSQKYECAX-ZDUSSCGKSA-N 0 3 247.342 1.556 40 0 BDABHN COc1ccc([C@H](CN)OC)c(OC)c1 ZINC000049814958 188125452 /nfs/dbraw/zinc/12/54/52/188125452.db2.gz MZWGJHGEZQUTCY-NSHDSACASA-N 0 3 211.261 1.350 40 0 BDABHN CC(C)N1CC[C@@H](c2ccnc(N)n2)C1 ZINC000072356979 188132041 /nfs/dbraw/zinc/13/20/41/188132041.db2.gz MVSXEMCZGMALSC-SECBINFHSA-N 0 3 206.293 1.257 40 0 BDABHN CC(C)[C@@H]([NH3+])c1nnc([C@@H]2CCCO2)[n-]1 ZINC000095534779 188146598 /nfs/dbraw/zinc/14/65/98/188146598.db2.gz FBOLPPDWEIHMRR-JGVFFNPUSA-N 0 3 210.281 1.312 40 0 BDABHN CC(C)[C@@H]([NH3+])c1nc([C@@H]2CCCO2)n[n-]1 ZINC000095534779 188146600 /nfs/dbraw/zinc/14/66/00/188146600.db2.gz FBOLPPDWEIHMRR-JGVFFNPUSA-N 0 3 210.281 1.312 40 0 BDABHN CC(C)N(C)Cc1ncn2c1CNCCC2 ZINC000096259474 188147639 /nfs/dbraw/zinc/14/76/39/188147639.db2.gz WDXKSUCGOFGSKX-UHFFFAOYSA-N 0 3 222.336 1.217 40 0 BDABHN C(C[C@H]1CCOC12CNC2)OCC1CCCC1 ZINC000247832803 188193633 /nfs/dbraw/zinc/19/36/33/188193633.db2.gz IAPUGPOOPHSTBE-ZDUSSCGKSA-N 0 3 239.359 1.962 40 0 BDABHN CNC(=O)c1cccc([C@H]2CCCN2C(C)C)n1 ZINC000257309633 188193729 /nfs/dbraw/zinc/19/37/29/188193729.db2.gz UBSYWXVMNBXDHU-CYBMUJFWSA-N 0 3 247.342 1.987 40 0 BDABHN N[C@H](CC(=O)N1CCCC1)c1ccccc1 ZINC000019475239 356394713 /nfs/dbraw/zinc/39/47/13/356394713.db2.gz DEGFZOOSPLABMU-GFCCVEGCSA-N 0 3 218.300 1.699 40 0 BDABHN Cc1c[nH]nc1[C@H]1CCCN(Cc2cnc[nH]2)C1 ZINC000205682472 368356642 /nfs/dbraw/zinc/35/66/42/368356642.db2.gz JQIPIFNWRXFEID-NSHDSACASA-N 0 3 245.330 1.821 40 0 BDABHN CN1CCC[C@@H]1c1nccnc1-c1ncc[nH]1 ZINC000205695866 368358305 /nfs/dbraw/zinc/35/83/05/368358305.db2.gz RVGRHJQUHABKHV-SECBINFHSA-N 0 3 229.287 1.633 40 0 BDABHN Cc1cc(-c2ccnn2C)nc([C@H]2CCCN2)n1 ZINC000205695692 368358755 /nfs/dbraw/zinc/35/87/55/368358755.db2.gz HDOXFZPEYYPHMA-SNVBAGLBSA-N 0 3 243.314 1.610 40 0 BDABHN C[C@H](N)c1ccc(-c2cccnc2)[nH]c1=O ZINC000253536635 370175148 /nfs/dbraw/zinc/17/51/48/370175148.db2.gz ZFTKRKRRTAGGAK-QMMMGPOBSA-N 0 3 215.256 1.869 40 0 BDABHN O=C(Cc1ccccc1)N1CCCNCC1 ZINC000019281746 182043158 /nfs/dbraw/zinc/04/31/58/182043158.db2.gz IJQRULKXWLONHX-UHFFFAOYSA-N 0 3 218.300 1.051 40 0 BDABHN CCCN1CCC[C@H](OC(=O)N(C)C)C1 ZINC000001731652 169198469 /nfs/dbraw/zinc/19/84/69/169198469.db2.gz XSQCLJYZXBTODL-JTQLQIEISA-N 0 3 214.309 1.559 40 0 BDABHN c1ccc(-c2ncc3c(n2)CCNC3)nc1 ZINC000035269676 183383618 /nfs/dbraw/zinc/38/36/18/183383618.db2.gz LKBLOVYSBYXPIE-UHFFFAOYSA-N 0 3 212.256 1.184 40 0 BDABHN CCCNCc1ccn(CC(F)(F)F)n1 ZINC000256052750 169268336 /nfs/dbraw/zinc/26/83/36/169268336.db2.gz OMOOUDJHJWYCAK-UHFFFAOYSA-N 0 3 221.226 1.945 40 0 BDABHN CCCNCc1cnn(C)c1C(F)(F)F ZINC000085654962 169268917 /nfs/dbraw/zinc/26/89/17/169268917.db2.gz UOOKAYYLUGLUHI-UHFFFAOYSA-N 0 3 221.226 1.939 40 0 BDABHN c1ccc(CN2CCC[C@@]3(CNCCO3)C2)nc1 ZINC000096226819 183398236 /nfs/dbraw/zinc/39/82/36/183398236.db2.gz UBQSDDNENFMEHT-CQSZACIVSA-N 0 3 247.342 1.036 40 0 BDABHN c1cnc([N-]c2nccc([C@@H]3CCC[NH2+]3)n2)cn1 ZINC000072376735 384036059 /nfs/dbraw/zinc/03/60/59/384036059.db2.gz JEXVJEIJFYLILV-VIFPVBQESA-N 0 3 242.286 1.435 40 0 BDABHN NC[C@H](N)c1cccc(Cl)c1Cl ZINC000035677006 384088908 /nfs/dbraw/zinc/08/89/08/384088908.db2.gz OOXAINRQIVQQDU-ZETCQYMHSA-N 0 3 205.088 1.952 40 0 BDABHN CCN(CCO)C[C@H]1COc2ccccc2O1 ZINC000005807694 384129480 /nfs/dbraw/zinc/12/94/80/384129480.db2.gz IJVPIJBQDRDFIM-NSHDSACASA-N 0 3 237.299 1.141 40 0 BDABHN Cc1cn[nH]c1[C@H]1CCCN1Cc1cnn(C)c1 ZINC000072357314 384213834 /nfs/dbraw/zinc/21/38/34/384213834.db2.gz LQJLNIANDVHJMO-GFCCVEGCSA-N 0 3 245.330 1.789 40 0 BDABHN NCc1cn(-c2ccc(Cl)cc2)cn1 ZINC000082532964 384227307 /nfs/dbraw/zinc/22/73/07/384227307.db2.gz QSHYSAKPTMBAAJ-UHFFFAOYSA-N 0 3 207.664 1.984 40 0 BDABHN CC(C)c1[nH]c(=O)c(CN)c2c1CCCC2 ZINC000072226585 384252519 /nfs/dbraw/zinc/25/25/19/384252519.db2.gz XTXVRZQAHWAYTA-UHFFFAOYSA-N 0 3 220.316 1.836 40 0 BDABHN Cc1ccc(CC(=O)NCCN(C)C)c(C)c1 ZINC000074960068 384315612 /nfs/dbraw/zinc/31/56/12/384315612.db2.gz ACCXQNKKBXHMAV-UHFFFAOYSA-N 0 3 234.343 1.524 40 0 BDABHN Fc1ccc(CN2C[C@@H]3COC[C@H]3C2)cc1 ZINC000096054906 384428886 /nfs/dbraw/zinc/42/88/86/384428886.db2.gz LDJGRYCIZOHOAG-VXGBXAGGSA-N 0 3 221.275 1.904 40 0 BDABHN COC[C@@H]1CCC[C@@]12CN(CC1CC1)CCO2 ZINC000096051857 384430346 /nfs/dbraw/zinc/43/03/46/384430346.db2.gz FOGHAJKEKJVSQE-UONOGXRCSA-N 0 3 239.359 1.914 40 0 BDABHN COc1ccc(OC[C@H]2CNCCO2)cc1 ZINC000011587416 384458749 /nfs/dbraw/zinc/45/87/49/384458749.db2.gz CPIIBXDVKCDHMA-GFCCVEGCSA-N 0 3 223.272 1.062 40 0 BDABHN CSc1ccc(CN(C)CCO)cc1 ZINC000049633809 384552740 /nfs/dbraw/zinc/55/27/40/384552740.db2.gz JHWSJJUNJDQNQF-UHFFFAOYSA-N 0 3 211.330 1.833 40 0 BDABHN COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1O ZINC000100040765 384610956 /nfs/dbraw/zinc/61/09/56/384610956.db2.gz LNTDJAQQPGLCGB-CHWSQXEVSA-N 0 3 249.310 1.042 40 0 BDABHN NC[C@H](O)c1c(Cl)cccc1Cl ZINC000020216672 384599771 /nfs/dbraw/zinc/59/97/71/384599771.db2.gz QGRKTIWYKAIGEL-ZETCQYMHSA-N 0 3 206.072 1.986 40 0 BDABHN Fc1cccc2c1ccnc2N1CCNCC1 ZINC000082765925 384712502 /nfs/dbraw/zinc/71/25/02/384712502.db2.gz YIQKLDAEQFNSOR-UHFFFAOYSA-N 0 3 231.274 1.784 40 0 BDABHN CN1C[C@@H](c2ccc(F)cc2)[C@H](CO)C1 ZINC000080490224 384781817 /nfs/dbraw/zinc/78/18/17/384781817.db2.gz ZMPBLBRIIUTUJO-JQWIXIFHSA-N 0 3 209.264 1.463 40 0 BDABHN COc1c(C)cccc1CNCCCO ZINC000095094817 384960613 /nfs/dbraw/zinc/96/06/13/384960613.db2.gz PBTUTXRXZPMYHM-UHFFFAOYSA-N 0 3 209.289 1.476 40 0 BDABHN CC[C@H](CO)NCc1cccc(C)c1OC ZINC000095094801 384961272 /nfs/dbraw/zinc/96/12/72/384961272.db2.gz RYXROMRZKWYKOC-GFCCVEGCSA-N 0 3 223.316 1.864 40 0 BDABHN CCCNc1ncc(CNC(C)(C)CO)cn1 ZINC000062717673 385042456 /nfs/dbraw/zinc/04/24/56/385042456.db2.gz VAWRLIHRBKTWSL-UHFFFAOYSA-N 0 3 238.335 1.159 40 0 BDABHN Cc1cc(I)ncc1CN ZINC000072225978 385125790 /nfs/dbraw/zinc/12/57/90/385125790.db2.gz DCIHIPMROFOPPX-UHFFFAOYSA-N 0 3 248.067 1.453 40 0 BDABHN CC(C)N(C(=O)CNC[C@@H]1CCCO1)C(C)C ZINC000004969146 385181248 /nfs/dbraw/zinc/18/12/48/385181248.db2.gz OLVYDAARIPRNND-LBPRGKRZSA-N 0 3 242.363 1.400 40 0 BDABHN Cn1nc(C(F)(F)F)c2c1CCNC2 ZINC000020445716 385213392 /nfs/dbraw/zinc/21/33/92/385213392.db2.gz WVQJXLTUCZSZCQ-UHFFFAOYSA-N 0 3 205.183 1.085 40 0 BDABHN CCN1c2ccccc2C(=O)N[C@@]12CCCNC2 ZINC000096516594 385259668 /nfs/dbraw/zinc/25/96/68/385259668.db2.gz KBNCYYRIZHSZCE-AWEZNQCLSA-N 0 3 245.326 1.336 40 0 BDABHN CCS(=O)(=O)Cc1c2[nH]cnc2ccc1N ZINC000096532843 385284781 /nfs/dbraw/zinc/28/47/81/385284781.db2.gz WPPMDERODITZSV-UHFFFAOYSA-N 0 3 239.300 1.080 40 0 BDABHN Cc1cc(C)nc(C[C@@H]2CCCN(CCO)C2)n1 ZINC000257258229 385757500 /nfs/dbraw/zinc/75/75/00/385757500.db2.gz KSXDFHXVIKOTOI-ZDUSSCGKSA-N 0 3 249.358 1.340 40 0 BDABHN CN1CC2(C1)CO[C@@H](Cc1ccccc1)C2 ZINC000257269018 385759208 /nfs/dbraw/zinc/75/92/08/385759208.db2.gz MOFHBQHXISGRCF-ZDUSSCGKSA-N 0 3 217.312 1.950 40 0 BDABHN Cc1nc(-c2cc[nH]n2)cc([C@@H]2CCCN2C)n1 ZINC000257288265 385760514 /nfs/dbraw/zinc/76/05/14/385760514.db2.gz PTOIGZNPTUKUIA-ZDUSSCGKSA-N 0 3 243.314 1.942 40 0 BDABHN CC(C)[C@H](N)c1nc2ccccc2n1CCO ZINC000037900705 386103167 /nfs/dbraw/zinc/10/31/67/386103167.db2.gz SFWGKDRDTHHZGC-LBPRGKRZSA-N 0 3 233.315 1.684 40 0 BDABHN CN[C@@](C)(CO)c1ccc(Br)cc1 ZINC000038121132 386124043 /nfs/dbraw/zinc/12/40/43/386124043.db2.gz SGAFQEZVAXFISU-JTQLQIEISA-N 0 3 244.132 1.876 40 0 BDABHN NCc1cnccc1N1CCCCCC1 ZINC000088114705 386825844 /nfs/dbraw/zinc/82/58/44/386825844.db2.gz IPRDDOXHJQMPIV-UHFFFAOYSA-N 0 3 205.305 1.921 40 0 BDABHN COc1ccccc1[C@H]1CN(C)C[C@H]1CO ZINC000242648367 386950413 /nfs/dbraw/zinc/95/04/13/386950413.db2.gz QUNRHFORAMKQMF-JQWIXIFHSA-N 0 3 221.300 1.333 40 0 BDABHN CCCn1nccc1CNC[C@H]1CCCO1 ZINC000164827478 387853560 /nfs/dbraw/zinc/85/35/60/387853560.db2.gz PKDRQSZUTPBJDQ-GFCCVEGCSA-N 0 3 223.320 1.562 40 0 BDABHN CCCn1cc(CNCCCCO)c(C)n1 ZINC000256052891 387860298 /nfs/dbraw/zinc/86/02/98/387860298.db2.gz PBQDUECIDWCBPH-UHFFFAOYSA-N 0 3 225.336 1.464 40 0 BDABHN CCN(CC)CCNCc1ccnn1C(C)C ZINC000256054344 387862881 /nfs/dbraw/zinc/86/28/81/387862881.db2.gz VYDDEEDKKHUBQP-UHFFFAOYSA-N 0 3 238.379 1.895 40 0 BDABHN C[C@](O)(C1CCCCC1)[C@H]1CNCCO1 ZINC000242575018 388399725 /nfs/dbraw/zinc/39/97/25/388399725.db2.gz NOVWYCUQKFQOHT-NEPJUHHUSA-N 0 3 213.321 1.306 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(F)cc1 ZINC000242390144 388580681 /nfs/dbraw/zinc/58/06/81/388580681.db2.gz AAMDSQYMUNGGNR-NWDGAFQWSA-N 0 3 237.274 1.644 40 0 BDABHN CCOC[C@@H]1CNCc2cn(CC3CC3)nc21 ZINC000107491093 388616808 /nfs/dbraw/zinc/61/68/08/388616808.db2.gz IDTGVFZUBURNPN-LBPRGKRZSA-N 0 3 235.331 1.516 40 0 BDABHN CCOC[C@@H]1CNCc2c1cnn2CC ZINC000306130972 388628986 /nfs/dbraw/zinc/62/89/86/388628986.db2.gz JTUKSMDXUNGVDN-VIFPVBQESA-N 0 3 209.293 1.126 40 0 BDABHN CSc1ncc(CNCCCCO)cn1 ZINC000062717264 388655871 /nfs/dbraw/zinc/65/58/71/388655871.db2.gz RERCRXOCCBLKLL-UHFFFAOYSA-N 0 3 227.333 1.061 40 0 BDABHN CSCC[C@@H](N)C(=O)N1CCC(C)CC1 ZINC000062725427 388655963 /nfs/dbraw/zinc/65/59/63/388655963.db2.gz RNOLAUHHHOSLGW-SNVBAGLBSA-N 0 3 230.377 1.325 40 0 BDABHN COc1ccc([C@]2(C)CNCCO2)cc1 ZINC000011803673 388710168 /nfs/dbraw/zinc/71/01/68/388710168.db2.gz BYOVTHPRQFMBDG-LBPRGKRZSA-N 0 3 207.273 1.530 40 0 BDABHN CN(C)CCn1ncc2cnc(Cl)nc21 ZINC000095097379 388759847 /nfs/dbraw/zinc/75/98/47/388759847.db2.gz WQOQOXFYAFRKME-UHFFFAOYSA-N 0 3 225.683 1.041 40 0 BDABHN Cc1csc2ncnc(N3CCNCC3)c12 ZINC000015021062 132322564 /nfs/dbraw/zinc/32/25/64/132322564.db2.gz BNBQFFKHNHLIKJ-UHFFFAOYSA-N 0 3 234.328 1.409 40 0 BDABHN CC(C)N1CCN(c2ccc(N)nc2)CC1 ZINC000035367747 132338219 /nfs/dbraw/zinc/33/82/19/132338219.db2.gz GAPKLZRRWLERHL-UHFFFAOYSA-N 0 3 220.320 1.194 40 0 BDABHN COC(=O)c1ccc(N2CCNC[C@H]2C)cc1 ZINC000039952480 132347106 /nfs/dbraw/zinc/34/71/06/132347106.db2.gz VBZAHOUQJUGYHM-SNVBAGLBSA-N 0 3 234.299 1.271 40 0 BDABHN CCOC(=O)CC1C(=O)Oc2ccc(O)cc21 ZINC000001673666 170231805 /nfs/dbraw/zinc/23/18/05/170231805.db2.gz KGRUMPKMFFIJIQ-VIFPVBQESA-N 0 3 236.223 1.348 40 0 BDABHN CN(C)C[C@@]1(C)Cc2ccsc2[C@H]1O ZINC000001615697 172491896 /nfs/dbraw/zinc/49/18/96/172491896.db2.gz FQCISXOVQQDYON-GHMZBOCLSA-N 0 3 211.330 1.906 40 0 BDABHN CN1CCC(C(=O)NCc2cccnc2)CC1 ZINC000074707341 172982438 /nfs/dbraw/zinc/98/24/38/172982438.db2.gz ODEQLRVSSOOHGZ-UHFFFAOYSA-N 0 3 233.315 1.040 40 0 BDABHN CN1CCCC[C@]12CCN(C(=O)c1ccco1)C2 ZINC000096203129 173010128 /nfs/dbraw/zinc/01/01/28/173010128.db2.gz QQALKFDNJNHNIE-CQSZACIVSA-N 0 3 248.326 1.980 40 0 BDABHN Cn1nc([C@H]2CCCN(C)C2)c2nccnc21 ZINC000072370020 173049156 /nfs/dbraw/zinc/04/91/56/173049156.db2.gz WRGQFIMYCVFSQY-VIFPVBQESA-N 0 3 231.303 1.173 40 0 BDABHN CN1CCN(Cc2ccc(N)cc2C2CC2)CC1 ZINC000071256239 173086932 /nfs/dbraw/zinc/08/69/32/173086932.db2.gz YJKGTUQPAYJZAG-UHFFFAOYSA-N 0 3 245.370 1.894 40 0 BDABHN CN1CC[C@@H](Cc2cnc(-c3cc[nH]n3)cn2)C1 ZINC000257270598 173117497 /nfs/dbraw/zinc/11/74/97/173117497.db2.gz 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C[C@@H](c1ccc(F)cc1)N(C)C(=O)CN ZINC000037497108 176014299 /nfs/dbraw/zinc/01/42/99/176014299.db2.gz XDICKIMLZKPPHP-QMMMGPOBSA-N 0 3 210.252 1.304 40 0 BDABHN C[C@@H](c1ccccn1)N(CCO)C1CC1 ZINC000079421744 176027307 /nfs/dbraw/zinc/02/73/07/176027307.db2.gz UKWMZJHUYLTXTR-JTQLQIEISA-N 0 3 206.289 1.599 40 0 BDABHN C[C@@H]1CCCN(C(=O)C2CCN(C)CC2)C1 ZINC000074713297 176090821 /nfs/dbraw/zinc/09/08/21/176090821.db2.gz JFUHNXHVPCJBJQ-LLVKDONJSA-N 0 3 224.348 1.587 40 0 BDABHN C[C@@H]1CCC[C@H](C(=O)N2CCCCCC2)N1 ZINC000019425429 176135926 /nfs/dbraw/zinc/13/59/26/176135926.db2.gz PTALNMZSELWVIG-VXGBXAGGSA-N 0 3 224.348 1.920 40 0 BDABHN C[C@H]1CCCC[C@H]1NC(=O)CNC1CC1 ZINC000037388781 177088213 /nfs/dbraw/zinc/08/82/13/177088213.db2.gz ATXPKMUYJYYRAP-GXSJLCMTSA-N 0 3 210.321 1.433 40 0 BDABHN C[C@H]1CN(CCO)CCN1Cc1ccccc1 ZINC000019368962 177252656 /nfs/dbraw/zinc/25/26/56/177252656.db2.gz GAWXNKFHKLHGTA-ZDUSSCGKSA-N 0 3 234.343 1.185 40 0 BDABHN CC(C)CN1C(=O)C[C@H](N)[C@@H]1c1cccnc1 ZINC000062209892 323090909 /nfs/dbraw/zinc/09/09/09/323090909.db2.gz MZVMWXNKEYQFOP-AAEUAGOBSA-N 0 3 233.315 1.338 40 0 BDABHN CCN(CC)CCOC(=O)c1cccc(N)c1 ZINC000001669882 535543242 /nfs/dbraw/zinc/54/32/42/535543242.db2.gz MJBPJVLUWNYUHH-UHFFFAOYSA-N 0 3 236.315 1.767 40 0 BDABHN CC(C)(C)OC(=O)C[C@@H](N)c1cccnc1 ZINC000210764673 518797338 /nfs/dbraw/zinc/79/73/38/518797338.db2.gz CXAKFVVLZRZSGA-SNVBAGLBSA-N 0 3 222.288 1.813 40 0 BDABHN COCCNCc1ccc(Cc2ccco2)[nH]1 ZINC000226021105 523951594 /nfs/dbraw/zinc/95/15/94/523951594.db2.gz JPCBIMFVTBZKKP-UHFFFAOYSA-N 0 3 234.299 1.935 40 0 BDABHN CCN1CCC[C@H](c2cccc(C(=O)NC)n2)C1 ZINC000072360819 343979626 /nfs/dbraw/zinc/97/96/26/343979626.db2.gz DVJSQIOSFNIAND-NSHDSACASA-N 0 3 247.342 1.641 40 0 BDABHN COc1c2c(cc3c1CNCC3)OCO2 ZINC000034186003 349527479 /nfs/dbraw/zinc/52/74/79/349527479.db2.gz NPGAQPQBGBDPSL-UHFFFAOYSA-N 0 3 207.229 1.070 40 0 BDABHN CCOC(=O)C[C@@](C)(N)c1ccc(OC)cc1 ZINC000072210263 259316649 /nfs/dbraw/zinc/31/66/49/259316649.db2.gz XVUZMMKWXVKLIL-CYBMUJFWSA-N 0 3 237.299 1.822 40 0 BDABHN CCN(CC)C(=O)OCCN(C)C(C)C ZINC000001671854 342707930 /nfs/dbraw/zinc/70/79/30/342707930.db2.gz BEUBXRBISLHDDB-UHFFFAOYSA-N 0 3 216.325 1.805 40 0 BDABHN CC(C)N1CCc2ncnc(Cl)c2C1 ZINC000072221037 259319730 /nfs/dbraw/zinc/31/97/30/259319730.db2.gz QOYUTSSEVNMVDC-UHFFFAOYSA-N 0 3 211.696 1.897 40 0 BDABHN Cc1nc(N2CCN(C(C)C)CC2)ccc1CO ZINC000072224743 259321783 /nfs/dbraw/zinc/32/17/83/259321783.db2.gz ISJUKQBTGNGDIY-UHFFFAOYSA-N 0 3 249.358 1.413 40 0 BDABHN CN(C)[C@H](CN)c1cc(F)c(F)c(F)c1 ZINC000062709500 398302410 /nfs/dbraw/zinc/30/24/10/398302410.db2.gz NPNGPGZRSJFXEA-SECBINFHSA-N 0 3 218.222 1.665 40 0 BDABHN Cc1ccsc1CN(C)C(=O)[C@H](C)N ZINC000037805441 343356468 /nfs/dbraw/zinc/35/64/68/343356468.db2.gz FFEWEFNMHJVIFR-QMMMGPOBSA-N 0 3 212.318 1.362 40 0 BDABHN CC(=O)N[C@@H]1c2cccc(F)c2[C@@H]2CN(C)C[C@@H]21 ZINC000096205778 343717198 /nfs/dbraw/zinc/71/71/98/343717198.db2.gz ALYLSJJLCMZMAI-UHIISALHSA-N 0 3 248.301 1.662 40 0 BDABHN CO[C@H]1CN[C@@H](c2nc3ccccc3c(=O)[nH]2)C1 ZINC000253536377 349854409 /nfs/dbraw/zinc/85/44/09/349854409.db2.gz OYFVHHHKDBXZHN-LDYMZIIASA-N 0 3 245.282 1.385 40 0 BDABHN Cc1csc(NC(=O)[C@@H](N)C(C)C)n1 ZINC000019436353 347020369 /nfs/dbraw/zinc/02/03/69/347020369.db2.gz PNHHQOFRTZAMGX-ZETCQYMHSA-N 0 3 213.306 1.373 40 0 BDABHN NCC(F)(CN)CC1CC2(CCC2)C1 ZINC000585143173 344179368 /nfs/dbraw/zinc/17/93/68/344179368.db2.gz FGKLRXJVLHUDFM-UHFFFAOYSA-N 0 3 200.301 1.583 40 0 BDABHN Cc1cccc(C)c1OC[C@H](O)CN(C)C ZINC000005883946 179047919 /nfs/dbraw/zinc/04/79/19/179047919.db2.gz XZCXFOIIDDPGMK-GFCCVEGCSA-N 0 3 223.316 1.605 40 0 BDABHN Cc1cccc(C)c1OC[C@@H]1CNCCO1 ZINC000011587397 179048248 /nfs/dbraw/zinc/04/82/48/179048248.db2.gz MHGJAFTWCSIQBM-LBPRGKRZSA-N 0 3 221.300 1.671 40 0 BDABHN Cc1cccc(OC[C@@H]2CNCCO2)c1 ZINC000011587387 179170374 /nfs/dbraw/zinc/17/03/74/179170374.db2.gz URNKPKSMPXZPEE-LBPRGKRZSA-N 0 3 207.273 1.362 40 0 BDABHN Cc1ccccc1CN(C(=O)CN)C(C)C ZINC000032013716 179267825 /nfs/dbraw/zinc/26/78/25/179267825.db2.gz VUSJTXJMIPKOJF-UHFFFAOYSA-N 0 3 220.316 1.691 40 0 BDABHN O=C(c1ccncc1)N1CCN2CCC[C@@H]2C1 ZINC000027932752 347891917 /nfs/dbraw/zinc/89/19/17/347891917.db2.gz UTTQDQXGZNYMLV-GFCCVEGCSA-N 0 3 231.299 1.002 40 0 BDABHN CNCc1ccc(Br)nc1 ZINC000072225039 191004380 /nfs/dbraw/zinc/00/43/80/191004380.db2.gz DWEOHDUCDDTHLZ-UHFFFAOYSA-N 0 3 201.067 1.564 40 0 BDABHN Cc1nc(NC(=O)[C@H](N)C(C)C)sc1C ZINC000042573186 180012783 /nfs/dbraw/zinc/01/27/83/180012783.db2.gz VFKRTIYLLFYGGJ-MRVPVSSYSA-N 0 3 227.333 1.682 40 0 BDABHN Cc1nccn1C[C@H](C)CNCc1cc[nH]n1 ZINC000105442661 180266419 /nfs/dbraw/zinc/26/64/19/180266419.db2.gz PRRMDOKRQSALNR-SNVBAGLBSA-N 0 3 233.319 1.341 40 0 BDABHN O=C(c1ccco1)N1CCN2CCC[C@H]2C1 ZINC000027932110 350321713 /nfs/dbraw/zinc/32/17/13/350321713.db2.gz DFKAJRQXHHANAN-JTQLQIEISA-N 0 3 220.272 1.200 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1ccc(Cl)nc1 ZINC000079421678 188117970 /nfs/dbraw/zinc/11/79/70/188117970.db2.gz HRHJKHHYQRQXNN-JTQLQIEISA-N 0 3 241.722 1.335 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1cncs1 ZINC000079422175 188118176 /nfs/dbraw/zinc/11/81/76/188118176.db2.gz PWMWQTASOGEIBD-VIFPVBQESA-N 0 3 227.333 1.085 40 0 BDABHN CC(C)c1oc(NC(=O)c2ccccc2)nc1[O-] ZINC000227173917 188155347 /nfs/dbraw/zinc/15/53/47/188155347.db2.gz CQYXANKMYXIBAX-JTQLQIEISA-N 0 3 246.266 1.354 40 0 BDABHN CC(C)C1OC(NC(=O)c2ccccc2)=NC1=O ZINC000227173917 188155348 /nfs/dbraw/zinc/15/53/48/188155348.db2.gz CQYXANKMYXIBAX-JTQLQIEISA-N 0 3 246.266 1.354 40 0 BDABHN CC(C)[C@@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510441 188147901 /nfs/dbraw/zinc/14/79/01/188147901.db2.gz XHJMUDWMNMJJQQ-SECBINFHSA-N 0 3 218.260 1.386 40 0 BDABHN CC(C)Cn1nccc1CNC[C@@H]1CCCO1 ZINC000256051509 188193691 /nfs/dbraw/zinc/19/36/91/188193691.db2.gz JKWSRGIIYATFAA-ZDUSSCGKSA-N 0 3 237.347 1.808 40 0 BDABHN COc1ccc([C@H]2CC(N)=NN2C)cc1 ZINC000222547237 188180251 /nfs/dbraw/zinc/18/02/51/188180251.db2.gz VGMSYGPZBZMYFP-SNVBAGLBSA-N 0 3 205.261 1.344 40 0 BDABHN CC(=O)Oc1cc2c(cc1O)[C@H](C)NCC2 ZINC000024717637 188180569 /nfs/dbraw/zinc/18/05/69/188180569.db2.gz SCXYAPDHGBPYJK-ZETCQYMHSA-N 0 3 221.256 1.524 40 0 BDABHN C(O[C@@H]1CC[C@@H]2NCCO[C@@H]12)C1CCCC1 ZINC000306141237 188218785 /nfs/dbraw/zinc/21/87/85/188218785.db2.gz VPCIPWYSIBCZGW-YNEHKIRRSA-N 0 3 225.332 1.713 40 0 BDABHN NNc1ccc(N2CCCCCC2)nn1 ZINC000026438682 363534414 /nfs/dbraw/zinc/53/44/14/363534414.db2.gz MSOMLQOPIGDBCX-UHFFFAOYSA-N 0 3 207.281 1.143 40 0 BDABHN C[C@H](c1ccccc1)n1cncc1CN ZINC000075126457 370090094 /nfs/dbraw/zinc/09/00/94/370090094.db2.gz NTMGAJMPNOYSEM-SNVBAGLBSA-N 0 3 201.273 1.951 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(N)c1 ZINC000252516217 259548258 /nfs/dbraw/zinc/54/82/58/259548258.db2.gz QOISGXDCUJFTKH-NWDGAFQWSA-N 0 3 234.299 1.087 40 0 BDABHN OC1[C@@H]2C[C@H]1CN(Cc1ccccc1)C2 ZINC000047845129 183032763 /nfs/dbraw/zinc/03/27/63/183032763.db2.gz NERPUNDHAOPKPP-FUNVUKJBSA-N 0 3 203.285 1.499 40 0 BDABHN O[C@H](COc1ccc(F)cc1)CN1CCCC1 ZINC000005731147 183226332 /nfs/dbraw/zinc/22/63/32/183226332.db2.gz PSMYUZXNSZFMDZ-LBPRGKRZSA-N 0 3 239.290 1.661 40 0 BDABHN O[C@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1ccccc1 ZINC000096200369 183239895 /nfs/dbraw/zinc/23/98/95/183239895.db2.gz YGNNPJYPCIQFKX-ILXRZTDVSA-N 0 3 247.338 1.453 40 0 BDABHN c1cc([C@@H]2CCN(Cc3cncs3)C2)n[nH]1 ZINC000257321220 183362149 /nfs/dbraw/zinc/36/21/49/183362149.db2.gz WAQIENMUJIUMLC-SECBINFHSA-N 0 3 234.328 1.856 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1ccco1 ZINC000035702136 383869710 /nfs/dbraw/zinc/86/97/10/383869710.db2.gz NOYOJUCVPYPLDD-JTQLQIEISA-N 0 3 210.277 1.221 40 0 BDABHN NCc1cc(O)ccc1Br ZINC000067173010 383911900 /nfs/dbraw/zinc/91/19/00/383911900.db2.gz ROSWINSPQZNXHU-UHFFFAOYSA-N 0 3 202.051 1.613 40 0 BDABHN c1cnc2c(c1)C[C@]1(CN3CCC1CC3)O2 ZINC000113684442 383998747 /nfs/dbraw/zinc/99/87/47/383998747.db2.gz OCKIPDMKGPYYJS-CYBMUJFWSA-N 0 3 216.284 1.481 40 0 BDABHN CC(C)N(Cc1cccnc1)C(=O)[C@H](C)N ZINC000037822192 384024874 /nfs/dbraw/zinc/02/48/74/384024874.db2.gz QJOFGALYODWVAX-JTQLQIEISA-N 0 3 221.304 1.166 40 0 BDABHN NC[C@H](N)c1c(Cl)cccc1Cl ZINC000035677012 384088970 /nfs/dbraw/zinc/08/89/70/384088970.db2.gz RZAHNHAAWBMEIF-ZETCQYMHSA-N 0 3 205.088 1.952 40 0 BDABHN C[C@H](N)C(=O)NCc1cccc(Cl)c1Cl ZINC000079420890 384143259 /nfs/dbraw/zinc/14/32/59/384143259.db2.gz XJEVIUGWBTYBFH-LURJTMIESA-N 0 3 247.125 1.957 40 0 BDABHN Cc1cc(Br)ncc1CN ZINC000072222948 384202915 /nfs/dbraw/zinc/20/29/15/384202915.db2.gz UPOLYLOCDJGQHK-UHFFFAOYSA-N 0 3 201.067 1.611 40 0 BDABHN CCOc1ccc2[nH]c3c(c(=O)c2c1)CNCC3 ZINC000072221263 384200376 /nfs/dbraw/zinc/20/03/76/384200376.db2.gz PTSVEKYCFRHFNP-UHFFFAOYSA-N 0 3 244.294 1.573 40 0 BDABHN c1cnc2c(n[nH]c2C2CN(C3CCCC3)C2)n1 ZINC000072381176 384215935 /nfs/dbraw/zinc/21/59/35/384215935.db2.gz HCHBWIAWZWNOHQ-UHFFFAOYSA-N 0 3 243.314 1.695 40 0 BDABHN CC(C)N1CCC[C@H]1c1nnc2n1CCN(C)C2 ZINC000072373891 384217731 /nfs/dbraw/zinc/21/77/31/384217731.db2.gz ZLPSZMMVAORANL-NSHDSACASA-N 0 3 249.362 1.269 40 0 BDABHN O=C1CC[C@H]2CN(Cc3ccccc3)C[C@H]2N1 ZINC000072398472 384221195 /nfs/dbraw/zinc/22/11/95/384221195.db2.gz GJKKQZRBXZTOFB-QWHCGFSZSA-N 0 3 230.311 1.397 40 0 BDABHN NCc1cn(-c2cccc(Cl)c2)cn1 ZINC000082532963 384226686 /nfs/dbraw/zinc/22/66/86/384226686.db2.gz GFDHJNNSJJRQOE-UHFFFAOYSA-N 0 3 207.664 1.984 40 0 BDABHN O=C1NCCC12CCN(Cc1ccccn1)CC2 ZINC000096046693 384426455 /nfs/dbraw/zinc/42/64/55/384426455.db2.gz WPCWZWZGFDNLNI-UHFFFAOYSA-N 0 3 245.326 1.184 40 0 BDABHN NCc1cnc(Cl)c(Br)c1 ZINC000095630936 384385932 /nfs/dbraw/zinc/38/59/32/384385932.db2.gz ICQQDVANKLBQOP-UHFFFAOYSA-N 0 3 221.485 1.956 40 0 BDABHN O=C1CCC2(CCC(NCc3ccoc3)CC2)N1 ZINC000096228514 384446744 /nfs/dbraw/zinc/44/67/44/384446744.db2.gz PYXJVHPRNAJGLD-UHFFFAOYSA-N 0 3 248.326 1.961 40 0 BDABHN CN(C)c1ncnc2c1CCN(CC1CC1)CC2 ZINC000096187685 384443112 /nfs/dbraw/zinc/44/31/12/384443112.db2.gz AFWGLJCHHHTPQE-UHFFFAOYSA-N 0 3 246.358 1.353 40 0 BDABHN OCC[C@H]1CCCCN1Cc1ccncc1 ZINC000049801562 384569662 /nfs/dbraw/zinc/56/96/62/384569662.db2.gz XPXLFAQZPLERJX-CYBMUJFWSA-N 0 3 220.316 1.819 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccccc1OC ZINC000217043500 384824307 /nfs/dbraw/zinc/82/43/07/384824307.db2.gz WDEWEEAIKZZIRC-VXGBXAGGSA-N 0 3 249.310 1.513 40 0 BDABHN COc1c(C)c(C)ccc1CNC[C@H](C)O ZINC000095094889 384957702 /nfs/dbraw/zinc/95/77/02/384957702.db2.gz LWFWABRHKIZMRL-JTQLQIEISA-N 0 3 223.316 1.782 40 0 BDABHN COc1ccc(C[C@@H]2CNCCO2)cc1OC ZINC000084049980 385051385 /nfs/dbraw/zinc/05/13/85/385051385.db2.gz KEFUKKBDWNJHSF-LLVKDONJSA-N 0 3 237.299 1.235 40 0 BDABHN Cc1ccc2onc(N3CCNCC3)c2c1 ZINC000072209016 385064485 /nfs/dbraw/zinc/06/44/85/385064485.db2.gz IWKYBHLWCZNRTA-UHFFFAOYSA-N 0 3 217.272 1.546 40 0 BDABHN CCOc1cc([C@H](N)c2nnc[nH]2)ccc1OC ZINC000095534414 385042532 /nfs/dbraw/zinc/04/25/32/385042532.db2.gz IEQJWUSZJFJABV-NSHDSACASA-N 0 3 248.286 1.260 40 0 BDABHN CCOc1cc([C@@H](N)c2nnc[nH]2)ccc1OC ZINC000095534415 385043848 /nfs/dbraw/zinc/04/38/48/385043848.db2.gz IEQJWUSZJFJABV-LLVKDONJSA-N 0 3 248.286 1.260 40 0 BDABHN NCc1c(-c2ccccc2)cc[nH]c1=O ZINC000072226560 385124288 /nfs/dbraw/zinc/12/42/88/385124288.db2.gz RSRHPIMJKVTMNF-UHFFFAOYSA-N 0 3 200.241 1.501 40 0 BDABHN c1ccc2c(c1)cccc2CC1NCCN1 ZINC000019319084 385213211 /nfs/dbraw/zinc/21/32/11/385213211.db2.gz MUYXXSFTSDPSQP-UHFFFAOYSA-N 0 3 212.296 1.901 40 0 in-vitro BDABHN COc1cc(Cl)cc2c1OCCNC2 ZINC000096517140 385254875 /nfs/dbraw/zinc/25/48/75/385254875.db2.gz GHAGYMCHPMTHKC-UHFFFAOYSA-N 0 3 213.664 1.831 40 0 BDABHN CC(C)C[C@H](N)C(=O)NCC1CC(C)C1 ZINC000096523456 385269713 /nfs/dbraw/zinc/26/97/13/385269713.db2.gz FXZZMTTULQDXTR-ILDUYXDCSA-N 0 3 212.337 1.522 40 0 BDABHN CC[C@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O ZINC000096524918 385277540 /nfs/dbraw/zinc/27/75/40/385277540.db2.gz ZFNBSYOTISBHDD-HTQZYQBOSA-N 0 3 207.339 1.183 40 0 BDABHN COc1ccc([C@]2(C)CNCCO2)c(OC)c1 ZINC000096526565 385280514 /nfs/dbraw/zinc/28/05/14/385280514.db2.gz FGERHXQTOKUGIP-ZDUSSCGKSA-N 0 3 237.299 1.539 40 0 BDABHN C[C@@]1(C(N)=O)CCCN(Cc2ccncc2)C1 ZINC000257234342 385755030 /nfs/dbraw/zinc/75/50/30/385755030.db2.gz GTBSEOLHYMYDDR-CYBMUJFWSA-N 0 3 233.315 1.169 40 0 BDABHN NC[C@H](c1cc(F)ccc1F)N1CCOCC1 ZINC000037233437 385827195 /nfs/dbraw/zinc/82/71/95/385827195.db2.gz JUTUPMHRIVKLDR-GFCCVEGCSA-N 0 3 242.269 1.297 40 0 BDABHN c1ncn2c1CNC[C@H](COCC1CC1)C2 ZINC000306139138 385991314 /nfs/dbraw/zinc/99/13/14/385991314.db2.gz SQFNGOOMQCECFI-NSHDSACASA-N 0 3 221.304 1.029 40 0 BDABHN c1csc(CNC[C@@H]2CCc3nccn32)n1 ZINC000306144404 385992831 /nfs/dbraw/zinc/99/28/31/385992831.db2.gz ZEHZGZIBEODUOY-VIFPVBQESA-N 0 3 234.328 1.617 40 0 BDABHN CN[C@H](CO)c1cc(Br)ccc1F ZINC000038121228 386123836 /nfs/dbraw/zinc/12/38/36/386123836.db2.gz WAKKKEJVCCGCLI-SECBINFHSA-N 0 3 248.095 1.841 40 0 BDABHN COC(=O)[C@@H]1CC[C@@H](c2ccccc2)NC1 ZINC000215438878 386357416 /nfs/dbraw/zinc/35/74/16/386357416.db2.gz AASKKLGNFGJCHU-NEPJUHHUSA-N 0 3 219.284 1.900 40 0 BDABHN CN1C[C@@H](CO)[C@@H](c2ccccc2Cl)C1 ZINC000225609102 386673218 /nfs/dbraw/zinc/67/32/18/386673218.db2.gz DDZZQUCYKMUZND-ONGXEEELSA-N 0 3 225.719 1.978 40 0 BDABHN CCn1cc(-c2noc([C@H]3CCCN3)n2)cn1 ZINC000575410819 387015016 /nfs/dbraw/zinc/01/50/16/387015016.db2.gz KKQBJKPXPMJGMH-SECBINFHSA-N 0 3 233.275 1.378 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(OC)cc1 ZINC000242723260 388400800 /nfs/dbraw/zinc/40/08/00/388400800.db2.gz YJRBAAJTLOQLSQ-STQMWFEESA-N 0 3 249.310 1.513 40 0 BDABHN CCCCOCCCNC(=O)CNC1CC1 ZINC000064875562 388671837 /nfs/dbraw/zinc/67/18/37/388671837.db2.gz KKIYXSFHEIXAMR-UHFFFAOYSA-N 0 3 228.336 1.061 40 0 BDABHN CCOC[C@@H]1CNCc2cn(CC)nc21 ZINC000306141852 388629161 /nfs/dbraw/zinc/62/91/61/388629161.db2.gz WIJPZPNFZUUZPK-JTQLQIEISA-N 0 3 209.293 1.126 40 0 BDABHN N[C@@H](CN1CCSCC1)c1ccccc1 ZINC000020257447 388759936 /nfs/dbraw/zinc/75/99/36/388759936.db2.gz NPGXXAJBEZQHPB-LBPRGKRZSA-N 0 3 222.357 1.735 40 0 BDABHN COCc1n[nH]c([C@H](N)c2ccc(C)cc2)n1 ZINC000095534129 388776583 /nfs/dbraw/zinc/77/65/83/388776583.db2.gz VKTVFZMKHXZNHY-LLVKDONJSA-N 0 3 232.287 1.308 40 0 BDABHN Nc1cc(N2CCNCC2)cc(C(F)(F)F)c1 ZINC000095831380 132312006 /nfs/dbraw/zinc/31/20/06/132312006.db2.gz GRZPBCDAMJHWCZ-UHFFFAOYSA-N 0 3 245.248 1.697 40 0 BDABHN NC[C@H](c1ccc(F)c(F)c1)N1CCOCC1 ZINC000022219760 398123915 /nfs/dbraw/zinc/12/39/15/398123915.db2.gz UPWKFLIJBSTMSC-GFCCVEGCSA-N 0 3 242.269 1.297 40 0 BDABHN CNC[C@@H](OC)c1c(F)cccc1F ZINC000062711490 173366147 /nfs/dbraw/zinc/36/61/47/173366147.db2.gz FSZGMWCVLBZNEC-SECBINFHSA-N 0 3 201.216 1.872 40 0 BDABHN N[C@H]1c2ccc(Br)cc2C[C@H]1O ZINC000072406692 410028492 /nfs/dbraw/zinc/02/84/92/410028492.db2.gz YZIMVSYYLNJRLQ-BDAKNGLRSA-N 0 3 228.089 1.366 40 0 BDABHN CCNCc1cnn(C)c1C(F)(F)F ZINC000085654944 170130455 /nfs/dbraw/zinc/13/04/55/170130455.db2.gz QCHDIJPTNULARN-UHFFFAOYSA-N 0 3 207.199 1.548 40 0 BDABHN CCOC(=O)C[C@H](N)c1ccc(O)cc1 ZINC000000372192 170233820 /nfs/dbraw/zinc/23/38/20/170233820.db2.gz ZOXRAHKFGDRAOV-JTQLQIEISA-N 0 3 209.245 1.345 40 0 BDABHN CCOC(=O)[C@@H](CN)c1ccc2c(c1)OCO2 ZINC000002511923 170251518 /nfs/dbraw/zinc/25/15/18/170251518.db2.gz WMEYUYSOUHYOPL-VIFPVBQESA-N 0 3 237.255 1.021 40 0 BDABHN CCOC(=O)[C@@H]1CNCCN1Cc1ccccc1 ZINC000039171497 170259088 /nfs/dbraw/zinc/25/90/88/170259088.db2.gz IAEHFMBLCHNXJS-ZDUSSCGKSA-N 0 3 248.326 1.024 40 0 BDABHN CCOC(=O)c1c(C)n[n-]c1C1CC[NH2+]CC1 ZINC000039953906 170288481 /nfs/dbraw/zinc/28/84/81/170288481.db2.gz RLZFLLYYQFUQNG-UHFFFAOYSA-N 0 3 237.303 1.362 40 0 BDABHN CCc1nnc([C@H](N)Cc2ccccc2)[nH]1 ZINC000048630882 172007436 /nfs/dbraw/zinc/00/74/36/172007436.db2.gz ZIEVCLHUOGIAPU-SNVBAGLBSA-N 0 3 216.288 1.610 40 0 BDABHN CCc1nnc([C@H]([NH3+])Cc2ccccc2)[n-]1 ZINC000048630882 172007437 /nfs/dbraw/zinc/00/74/37/172007437.db2.gz ZIEVCLHUOGIAPU-SNVBAGLBSA-N 0 3 216.288 1.610 40 0 BDABHN CCn1ncc2c1[C@@H](COC)CN(CC1CC1)C2 ZINC000096060164 172257231 /nfs/dbraw/zinc/25/72/31/172257231.db2.gz SYLMFPLZADGJLA-CYBMUJFWSA-N 0 3 249.358 1.859 40 0 BDABHN CN1C(=O)C2(CCN(C)CC2)[C@H]1c1ccccc1 ZINC000096244737 173001367 /nfs/dbraw/zinc/00/13/67/173001367.db2.gz FVVATKWJZKMVAI-CYBMUJFWSA-N 0 3 244.338 1.912 40 0 BDABHN CN1CCCC[C@@]12CCN(c1nncs1)C2 ZINC000096203130 173008670 /nfs/dbraw/zinc/00/86/70/173008670.db2.gz ZIZDXTNIGLGMGR-NSHDSACASA-N 0 3 238.360 1.603 40 0 BDABHN CN1CCC[C@@H](Oc2ncccc2N)C1 ZINC000217514858 173022322 /nfs/dbraw/zinc/02/23/22/173022322.db2.gz UQGLMMVVJNNQGB-SECBINFHSA-N 0 3 207.277 1.137 40 0 BDABHN CN1CCN(C[C@H]2CCOC2)Cc2cccnc21 ZINC000107214627 173085826 /nfs/dbraw/zinc/08/58/26/173085826.db2.gz CSYFYGNWCSOHCY-GFCCVEGCSA-N 0 3 247.342 1.370 40 0 BDABHN COCCN1CCC(c2nnc(C)o2)CC1 ZINC000072357038 174305282 /nfs/dbraw/zinc/30/52/82/174305282.db2.gz LNKXRGDREWRSKH-UHFFFAOYSA-N 0 3 225.292 1.204 40 0 BDABHN COCCN1CCC(c2cncc(C)n2)CC1 ZINC000072381552 174305340 /nfs/dbraw/zinc/30/53/40/174305340.db2.gz AORMPXUQZLBXSW-UHFFFAOYSA-N 0 3 235.331 1.611 40 0 BDABHN COCCN1CCCC[C@@H]1c1cc(CO)[nH]n1 ZINC000072357033 174305677 /nfs/dbraw/zinc/30/56/77/174305677.db2.gz GYHAJAGJULFHSW-GFCCVEGCSA-N 0 3 239.319 1.075 40 0 BDABHN COCCOCCOCCN1CCCCC1 ZINC000005511778 174359653 /nfs/dbraw/zinc/35/96/53/174359653.db2.gz DCAGWWNMVMGEHE-UHFFFAOYSA-N 0 3 231.336 1.152 40 0 BDABHN COc1ccc(C)cc1CNC(C)(C)CO ZINC000035219726 175075280 /nfs/dbraw/zinc/07/52/80/175075280.db2.gz QZQGYQKMNSMNOT-UHFFFAOYSA-N 0 3 223.316 1.864 40 0 BDABHN COc1ccc2nc3c(cc2c1)CNCCO3 ZINC000019563646 175230117 /nfs/dbraw/zinc/23/01/17/175230117.db2.gz KHXNLSXYMYLEKW-UHFFFAOYSA-N 0 3 230.267 1.725 40 0 BDABHN COc1ccccc1CN(C(=O)CN)C1CC1 ZINC000032089738 175324411 /nfs/dbraw/zinc/32/44/11/175324411.db2.gz QQCGRFMRVGXSHO-UHFFFAOYSA-N 0 3 234.299 1.145 40 0 BDABHN C[C@@H](c1ccccn1)N1CCC[C@H](O)C1 ZINC000072203944 176027236 /nfs/dbraw/zinc/02/72/36/176027236.db2.gz IKDJNGOSFJDSOY-QWRGUYRKSA-N 0 3 206.289 1.599 40 0 BDABHN C[C@H](c1ccccn1)N1CCC(CO)CC1 ZINC000072203921 177043560 /nfs/dbraw/zinc/04/35/60/177043560.db2.gz WYZMMHCFCIVGAY-LLVKDONJSA-N 0 3 220.316 1.847 40 0 BDABHN O=c1[n-]c([C@@H]2CCC[NH2+]2)nc2ccncc21 ZINC000253536338 324191526 /nfs/dbraw/zinc/19/15/26/324191526.db2.gz NYNVJYWMUIFUNC-VIFPVBQESA-N 0 3 216.244 1.155 40 0 BDABHN CC(C)(C)OC(=O)N1CC[C@H]2NC=C[C@@H]21 ZINC000228931811 518815022 /nfs/dbraw/zinc/81/50/22/518815022.db2.gz FHYMBTSBUBUOJC-BDAKNGLRSA-N 0 3 210.277 1.481 40 0 BDABHN c1ccc(CNCCNCc2ccccn2)nc1 ZINC000022922767 526472877 /nfs/dbraw/zinc/47/28/77/526472877.db2.gz RJTZQPTVNWCDBI-UHFFFAOYSA-N 0 3 242.326 1.356 40 0 BDABHN CC(C)CCNC(=O)C1CCN(C)CC1 ZINC000074713293 592308660 /nfs/dbraw/zinc/30/86/60/592308660.db2.gz NVKYYMGBMFDAQM-UHFFFAOYSA-N 0 3 212.337 1.491 40 0 BDABHN Cc1cc2c(cc1CN1CC[C@H](CO)C1)OCO2 ZINC000013570132 178289477 /nfs/dbraw/zinc/28/94/77/178289477.db2.gz CGVJBJAGEGJGBD-NSHDSACASA-N 0 3 249.310 1.538 40 0 BDABHN Cc1ccc(OCCN2CCCC2)cn1 ZINC000256054868 398269343 /nfs/dbraw/zinc/26/93/43/398269343.db2.gz YCXPMDROQMUECO-UHFFFAOYSA-N 0 3 206.289 1.865 40 0 BDABHN CCOC(=O)C[C@@H](NC)c1ccc(OC)cc1 ZINC000072210275 259316373 /nfs/dbraw/zinc/31/63/73/259316373.db2.gz CLDUPDNCUMDTFC-GFCCVEGCSA-N 0 3 237.299 1.909 40 0 BDABHN CN(C)c1cc(CN)nc(-c2cccnc2)n1 ZINC000019584487 342951771 /nfs/dbraw/zinc/95/17/71/342951771.db2.gz BMPCRKSQUZCZPS-UHFFFAOYSA-N 0 3 229.287 1.063 40 0 BDABHN CC(C)N(Cc1ccccc1F)C(=O)CN ZINC000032014791 343290600 /nfs/dbraw/zinc/29/06/00/343290600.db2.gz MXABFSURVUXVDL-UHFFFAOYSA-N 0 3 224.279 1.521 40 0 BDABHN Cc1cccc(CN(C(=O)CN)C(C)C)c1 ZINC000032013717 343290631 /nfs/dbraw/zinc/29/06/31/343290631.db2.gz PPSBAFNEPNTYSG-UHFFFAOYSA-N 0 3 220.316 1.691 40 0 BDABHN CC(C)(C)OC(=O)N1CC(C[C@H](F)CN)C1 ZINC000585142667 343877026 /nfs/dbraw/zinc/87/70/26/343877026.db2.gz UXIGXODDAFKTJI-VIFPVBQESA-N 0 3 232.299 1.540 40 0 BDABHN CNCc1cnn(C[C@@H]2CCCOC2)c1 ZINC000575623242 343875517 /nfs/dbraw/zinc/87/55/17/343875517.db2.gz BFAJBVAHPCYWSQ-JTQLQIEISA-N 0 3 209.293 1.029 40 0 BDABHN C[C@@H](O)[C@H](N)c1cccc(Br)c1 ZINC000041252119 344088302 /nfs/dbraw/zinc/08/83/02/344088302.db2.gz PAGDUQZADLZDNJ-MUWHJKNJSA-N 0 3 230.105 1.830 40 0 BDABHN C[C@H](c1ccccn1)N1CCCC[C@H]1CO ZINC000101682257 344424306 /nfs/dbraw/zinc/42/43/06/344424306.db2.gz TZMPUWQLONXYTH-NEPJUHHUSA-N 0 3 220.316 1.989 40 0 BDABHN CNCc1cn(Cc2ccccc2)cn1 ZINC000107369649 344425402 /nfs/dbraw/zinc/42/54/02/344425402.db2.gz JWESQEIYSVAFIJ-UHFFFAOYSA-N 0 3 201.273 1.651 40 0 BDABHN NCc1cncn1Cc1ccc(F)cc1F ZINC000085198610 344506496 /nfs/dbraw/zinc/50/64/96/344506496.db2.gz MIXZEHJFTRYPLB-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN Cc1cccc(NC(=O)[C@@H](N)C(C)C)n1 ZINC000011805355 179137486 /nfs/dbraw/zinc/13/74/86/179137486.db2.gz RPPGMUVXFFONCE-JTQLQIEISA-N 0 3 207.277 1.312 40 0 BDABHN CCCNc1ncc(CN[C@@H](CC)CO)cn1 ZINC000062717681 259407551 /nfs/dbraw/zinc/40/75/51/259407551.db2.gz DDHBRUSWVCFMJH-NSHDSACASA-N 0 3 238.335 1.159 40 0 BDABHN Cc1nccn1[C@@H]1CCCN(C[C@@H]2CO2)C1 ZINC000096510521 180272581 /nfs/dbraw/zinc/27/25/81/180272581.db2.gz LMWGTGDTFNJUHL-VXGBXAGGSA-N 0 3 221.304 1.227 40 0 BDABHN C[C@H](N)C(=O)NCc1cccc(Cl)c1 ZINC000035661243 363144305 /nfs/dbraw/zinc/14/43/05/363144305.db2.gz DSWJJKZWLFERDF-ZETCQYMHSA-N 0 3 212.680 1.303 40 0 BDABHN O=C1c2ccccc2[N+]([O-])=C1c1ccccn1 ZINC000002573143 188101278 /nfs/dbraw/zinc/10/12/78/188101278.db2.gz LXEZPPZLNVOLDI-UHFFFAOYSA-N 0 3 224.219 1.909 40 0 in-vitro BDABHN O=[N+]1c2ccccc2C([O-])=C1c1ccccn1 ZINC000002573143 188101279 /nfs/dbraw/zinc/10/12/79/188101279.db2.gz LXEZPPZLNVOLDI-UHFFFAOYSA-N 0 3 224.219 1.909 40 0 in-vitro BDABHN COc1ccccc1CNC(=O)[C@@H](N)C(C)C ZINC000011958399 188104709 /nfs/dbraw/zinc/10/47/09/188104709.db2.gz BTLNHXBSZBXFJG-LBPRGKRZSA-N 0 3 236.315 1.295 40 0 BDABHN CNc1nccnc1[C@H]1CCCN(C)C1 ZINC000072381227 188132106 /nfs/dbraw/zinc/13/21/06/188132106.db2.gz QKQKYMXOHYITPZ-VIFPVBQESA-N 0 3 206.293 1.328 40 0 BDABHN CC(C)C[C@H](N)C(=O)N1CCC(C)CC1 ZINC000011960891 188232524 /nfs/dbraw/zinc/23/25/24/188232524.db2.gz KQJZWORGIQZKCE-NSHDSACASA-N 0 3 212.337 1.618 40 0 BDABHN NCC1=N[C@@H](N)c2c3c(sc2N1)CCCC3 ZINC000020018501 181364484 /nfs/dbraw/zinc/36/44/84/181364484.db2.gz IZBCIPAUZYHODG-SNVBAGLBSA-N 0 3 236.344 1.367 40 0 BDABHN CCNC(=O)c1cncc([C@H]2CCCN(C)C2)n1 ZINC000205679557 368356660 /nfs/dbraw/zinc/35/66/60/368356660.db2.gz WQXGQMANOFWZRY-JTQLQIEISA-N 0 3 248.330 1.036 40 0 BDABHN CN1CC[C@H](c2n[nH]cc2-c2ccnc(N)c2)C1 ZINC000205677841 368357194 /nfs/dbraw/zinc/35/71/94/368357194.db2.gz KVXWJNJPCRJQMX-JTQLQIEISA-N 0 3 243.314 1.473 40 0 BDABHN CC(C)(C)CC(=O)N1CCN2CCC[C@H]2C1 ZINC000027932820 371555440 /nfs/dbraw/zinc/55/54/40/371555440.db2.gz FGEUUJJXRYGHFB-NSHDSACASA-N 0 3 224.348 1.729 40 0 BDABHN OCCN1CCC[C@H](c2ccccn2)C1 ZINC000072381324 183074341 /nfs/dbraw/zinc/07/43/41/183074341.db2.gz BTTSYNKLEYNRJC-NSHDSACASA-N 0 3 206.289 1.253 40 0 BDABHN OCC[C@H]1CNCc2ccc(Cl)cc21 ZINC000095884227 183099337 /nfs/dbraw/zinc/09/93/37/183099337.db2.gz QOXXDULXUFIWDV-VIFPVBQESA-N 0 3 211.692 1.909 40 0 BDABHN O[C@H](CN1CCCCC1)c1ccncc1 ZINC000005940958 183220017 /nfs/dbraw/zinc/22/00/17/183220017.db2.gz WHHNFJHZZRKLIW-GFCCVEGCSA-N 0 3 206.289 1.601 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1cnc(Cl)s1 ZINC000079422110 384146451 /nfs/dbraw/zinc/14/64/51/384146451.db2.gz NBZAXXFTPJSYNZ-YFKPBYRVSA-N 0 3 233.724 1.102 40 0 BDABHN Cc1ccc(CC2CCN(CCO)CC2)nc1 ZINC000072356901 384209541 /nfs/dbraw/zinc/20/95/41/384209541.db2.gz BSLMUZCZAPUXDO-UHFFFAOYSA-N 0 3 234.343 1.637 40 0 BDABHN Cc1cc(C)nc(C[C@H]2CCCN(C)C2)n1 ZINC000072381303 384217977 /nfs/dbraw/zinc/21/79/77/384217977.db2.gz CBMGIPQTPRHSQA-GFCCVEGCSA-N 0 3 219.332 1.978 40 0 BDABHN CN1CCC(CC(=O)NC(C)(C)C)CC1 ZINC000074920969 384310318 /nfs/dbraw/zinc/31/03/18/384310318.db2.gz FMORRSJATPYFTA-UHFFFAOYSA-N 0 3 212.337 1.633 40 0 BDABHN CN1CCC(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000074920900 384311129 /nfs/dbraw/zinc/31/11/29/384311129.db2.gz UVZFYZPZMHATRO-LBPRGKRZSA-N 0 3 240.347 1.014 40 0 BDABHN COC(=O)c1cccc2c1OCC[C@@H]2N ZINC000016082977 384450887 /nfs/dbraw/zinc/45/08/87/384450887.db2.gz HABSOTRIGFLRPC-VIFPVBQESA-N 0 3 207.229 1.256 40 0 BDABHN CN(C)Cc1cncc2c1CCN(CC1CC1)C2 ZINC000096189458 384442381 /nfs/dbraw/zinc/44/23/81/384442381.db2.gz CIERSNOSWHSCGP-UHFFFAOYSA-N 0 3 245.370 1.911 40 0 BDABHN CC(C)N1CCCC[C@H]1c1cc(CO)n[nH]1 ZINC000019695398 384535859 /nfs/dbraw/zinc/53/58/59/384535859.db2.gz KYQGWBLFAODZNN-LBPRGKRZSA-N 0 3 223.320 1.837 40 0 BDABHN CC(C)N1CCCC[C@H]1c1cc(CO)[nH]n1 ZINC000019695398 384535862 /nfs/dbraw/zinc/53/58/62/384535862.db2.gz KYQGWBLFAODZNN-LBPRGKRZSA-N 0 3 223.320 1.837 40 0 BDABHN C[C@@H](N)c1nc(-c2ccccc2F)n[nH]1 ZINC000082752507 384562267 /nfs/dbraw/zinc/56/22/67/384562267.db2.gz RWLOTAUEIAWDOO-ZCFIWIBFSA-N 0 3 206.224 1.631 40 0 BDABHN C[C@H](N)c1nc(-c2ccccc2F)n[nH]1 ZINC000082752506 384563748 /nfs/dbraw/zinc/56/37/48/384563748.db2.gz RWLOTAUEIAWDOO-LURJTMIESA-N 0 3 206.224 1.631 40 0 BDABHN CN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000081421966 384615106 /nfs/dbraw/zinc/61/51/06/384615106.db2.gz DYZKFWQSHBSJSJ-CYZMBNFOSA-N 0 3 236.359 1.633 40 0 BDABHN NCc1cncn1Cc1ccc2c(c1)OCO2 ZINC000076678133 384700708 /nfs/dbraw/zinc/70/07/08/384700708.db2.gz BZSUDTVJIURRKQ-UHFFFAOYSA-N 0 3 231.255 1.119 40 0 BDABHN CCOC[C@H](O)CNCc1ccccc1 ZINC000026897926 384888075 /nfs/dbraw/zinc/88/80/75/384888075.db2.gz OARCYTVXLKTLPD-GFCCVEGCSA-N 0 3 209.289 1.174 40 0 BDABHN COc1c(C)c(C)ccc1CNCCO ZINC000095094871 384956985 /nfs/dbraw/zinc/95/69/85/384956985.db2.gz KGNCMVSIAJUQTD-UHFFFAOYSA-N 0 3 209.289 1.394 40 0 BDABHN NCc1cncn1Cc1ccccc1F ZINC000085196391 384924269 /nfs/dbraw/zinc/92/42/69/384924269.db2.gz HGNYDWQAKQKQAA-UHFFFAOYSA-N 0 3 205.236 1.529 40 0 BDABHN CN(C)C[C@H](O)COc1ccccc1Cl ZINC000005509055 385039170 /nfs/dbraw/zinc/03/91/70/385039170.db2.gz DCQJMOLLXNYKCU-VIFPVBQESA-N 0 3 229.707 1.641 40 0 BDABHN CNCc1cnc(Br)c(C)c1 ZINC000072221927 385109453 /nfs/dbraw/zinc/10/94/53/385109453.db2.gz ADTYVXXCFPOBAQ-UHFFFAOYSA-N 0 3 215.094 1.872 40 0 BDABHN CN(C)CCNC(=O)CCc1ccc(F)cc1 ZINC000062065718 385154458 /nfs/dbraw/zinc/15/44/58/385154458.db2.gz LNRKQEUFFXJSBU-UHFFFAOYSA-N 0 3 238.306 1.436 40 0 BDABHN CC(=O)c1ccc2c(c1)[C@H](N)[C@H](O)C(C)(C)O2 ZINC000034615689 385287780 /nfs/dbraw/zinc/28/77/80/385287780.db2.gz AECGYOKFJFSDKI-RYUDHWBXSA-N 0 3 235.283 1.421 40 0 BDABHN CCO[C@@H](CN)c1ccc(OC)cc1OC ZINC000062711883 385691150 /nfs/dbraw/zinc/69/11/50/385691150.db2.gz OUYFDOBLIWNFRX-LBPRGKRZSA-N 0 3 225.288 1.740 40 0 BDABHN Cc1nc([C@]2(C)CCC[N@@H+](C)C2)cc(=O)[n-]1 ZINC000257203333 385753871 /nfs/dbraw/zinc/75/38/71/385753871.db2.gz APOSKJNSEVWAAJ-GFCCVEGCSA-N 0 3 221.304 1.474 40 0 BDABHN Cc1nc([C@]2(C)CCC[N@H+](C)C2)cc(=O)[n-]1 ZINC000257203333 385753876 /nfs/dbraw/zinc/75/38/76/385753876.db2.gz APOSKJNSEVWAAJ-GFCCVEGCSA-N 0 3 221.304 1.474 40 0 BDABHN CCOCCN1CC[C@@H](c2n[nH]cc2C)C1 ZINC000257237446 385755921 /nfs/dbraw/zinc/75/59/21/385755921.db2.gz HGMPXACIERJKDQ-LLVKDONJSA-N 0 3 223.320 1.544 40 0 BDABHN Cc1ccc([C@@H](CN)N2CCOCC2)cc1C ZINC000037179870 385824069 /nfs/dbraw/zinc/82/40/69/385824069.db2.gz HJLWWLBSQZYUJL-CQSZACIVSA-N 0 3 234.343 1.635 40 0 BDABHN COC(=O)[C@H]1C[C@H](N)c2cc(F)ccc2O1 ZINC000040546782 386220376 /nfs/dbraw/zinc/22/03/76/386220376.db2.gz GKJNKHRZXFQWAP-WCBMZHEXSA-N 0 3 225.219 1.150 40 0 BDABHN c1ccn(C[C@@H]2CC[C@H]3NCCO[C@@H]32)c1 ZINC000096250334 387025663 /nfs/dbraw/zinc/02/56/63/387025663.db2.gz DQMLLTCZMBQSFE-QJPTWQEYSA-N 0 3 206.289 1.255 40 0 BDABHN Cc1nn(C)cc1CNCCCOC(C)C ZINC000125926461 387853725 /nfs/dbraw/zinc/85/37/25/387853725.db2.gz ZVAPRXPYJGITCU-UHFFFAOYSA-N 0 3 225.336 1.633 40 0 BDABHN FC(F)n1nccc1CNC[C@H]1CCCO1 ZINC000256054246 387863463 /nfs/dbraw/zinc/86/34/63/387863463.db2.gz VOZHFPGMVZFDKA-SECBINFHSA-N 0 3 231.246 1.547 40 0 BDABHN CC(C)c1oc(NC(=O)c2ccccc2)nc1O ZINC000227173924 388358736 /nfs/dbraw/zinc/35/87/36/388358736.db2.gz CQYXANKMYXIBAX-SNVBAGLBSA-N 0 3 246.266 1.354 40 0 BDABHN CC(C)C1OC(NC(=O)c2ccccc2)=NC1=O ZINC000227173924 388358741 /nfs/dbraw/zinc/35/87/41/388358741.db2.gz CQYXANKMYXIBAX-SNVBAGLBSA-N 0 3 246.266 1.354 40 0 BDABHN CC[C@@H](C)[C@H](N)C(=O)N1CCCCCC1 ZINC000019502838 388741137 /nfs/dbraw/zinc/74/11/37/388741137.db2.gz YRLGNCQASLTTNG-MNOVXSKESA-N 0 3 212.337 1.762 40 0 BDABHN CC(C)c1ccc(CN)c(N2CCC[C@H](O)C2)n1 ZINC000242498629 388837788 /nfs/dbraw/zinc/83/77/88/388837788.db2.gz HKPDJRFKDDUFMO-LBPRGKRZSA-N 0 3 249.358 1.625 40 0 BDABHN c1cnc2c(c1)cccc2N1CCNCC1 ZINC000012357060 132321021 /nfs/dbraw/zinc/32/10/21/132321021.db2.gz DCUZDOXGNVJQQL-UHFFFAOYSA-N 0 3 213.284 1.644 40 0 BDABHN Brc1cnc(N2CCNCC2)s1 ZINC000026898595 166104812 /nfs/dbraw/zinc/10/48/12/166104812.db2.gz JYESJZJBOOVSEA-UHFFFAOYSA-N 0 3 248.149 1.315 40 0 BDABHN CC[C@H](C)[C@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000019479150 171394178 /nfs/dbraw/zinc/39/41/78/171394178.db2.gz QYFKHMNKZMJIHM-VWYCJHECSA-N 0 3 212.337 1.618 40 0 BDABHN CCc1nnc(NC(=O)[C@@H](N)C(C)C)s1 ZINC000218821300 172057637 /nfs/dbraw/zinc/05/76/37/172057637.db2.gz OYYXBFJDBGRJFO-ZETCQYMHSA-N 0 3 228.321 1.022 40 0 BDABHN CCn1c2ccccc2nc1N1CCNCC1 ZINC000000007945 172146685 /nfs/dbraw/zinc/14/66/85/172146685.db2.gz LQERTCSWJVMEIY-UHFFFAOYSA-N 0 3 230.315 1.466 40 0 BDABHN CCn1c(SC)nnc1C1CCN(C)CC1 ZINC000072351167 172147379 /nfs/dbraw/zinc/14/73/79/172147379.db2.gz IAKHDLCRPGREKF-UHFFFAOYSA-N 0 3 240.376 1.829 40 0 BDABHN CCn1cccc1-c1noc([C@@H]2CCCN2)n1 ZINC000328579714 172203562 /nfs/dbraw/zinc/20/35/62/172203562.db2.gz XMFLAIDWOPGLNU-VIFPVBQESA-N 0 3 232.287 1.983 40 0 BDABHN CCn1ncc(CNCCCOC)c1F ZINC000256053070 172255467 /nfs/dbraw/zinc/25/54/67/172255467.db2.gz PVSSAZKWESZNOU-UHFFFAOYSA-N 0 3 215.272 1.168 40 0 BDABHN CN1CCC[C@@H](c2cnc(-n3ccnc3)cn2)C1 ZINC000072386558 173022492 /nfs/dbraw/zinc/02/24/92/173022492.db2.gz ANZSZKZBXQVQEG-LLVKDONJSA-N 0 3 243.314 1.472 40 0 BDABHN CN1CCC[C@@H]1c1cnc(-c2ccnn2C)cn1 ZINC000257240667 173035322 /nfs/dbraw/zinc/03/53/22/173035322.db2.gz HUOYWDDKHXRFLB-GFCCVEGCSA-N 0 3 243.314 1.644 40 0 BDABHN CN1CCC[C@H](CO)[C@@H]1c1cccnc1 ZINC000096515816 173042158 /nfs/dbraw/zinc/04/21/58/173042158.db2.gz PEGYGTJMLPKERQ-NEPJUHHUSA-N 0 3 206.289 1.457 40 0 BDABHN CNC(=O)C1CCN(Cc2ccncc2)CC1 ZINC000172977957 173223924 /nfs/dbraw/zinc/22/39/24/173223924.db2.gz RSGVWDIUUHSJOA-UHFFFAOYSA-N 0 3 233.315 1.040 40 0 BDABHN CNCc1cc(-c2cccs2)nn1C ZINC000072226265 173385689 /nfs/dbraw/zinc/38/56/89/173385689.db2.gz FNSMVYXGHGGABA-UHFFFAOYSA-N 0 3 207.302 1.868 40 0 BDABHN COCCN(C)c1cccc([C@@H]2CCCN2C)n1 ZINC000072386847 174283500 /nfs/dbraw/zinc/28/35/00/174283500.db2.gz IYSOYMWKCZAVGX-ZDUSSCGKSA-N 0 3 249.358 1.931 40 0 BDABHN COCCNCCOc1ccc2c(c1)OCO2 ZINC000041281583 174333259 /nfs/dbraw/zinc/33/32/59/174333259.db2.gz DXMPCRKLEMTALZ-UHFFFAOYSA-N 0 3 239.271 1.030 40 0 BDABHN COCCNCCOc1cccc(F)c1 ZINC000041226885 174333344 /nfs/dbraw/zinc/33/33/44/174333344.db2.gz RSYSKPVIXCGTAD-UHFFFAOYSA-N 0 3 213.252 1.441 40 0 BDABHN COCCNCc1cc(C(F)(F)F)nn1C ZINC000256052616 174334566 /nfs/dbraw/zinc/33/45/66/174334566.db2.gz OAXQRYHJWSNFAU-UHFFFAOYSA-N 0 3 237.225 1.175 40 0 BDABHN COCCNCc1ccnn1C(F)F ZINC000256051448 174335914 /nfs/dbraw/zinc/33/59/14/174335914.db2.gz JFMVXVFOWIWNCN-UHFFFAOYSA-N 0 3 205.208 1.014 40 0 BDABHN COCCNCc1cnn(CC(F)F)c1C ZINC000256052445 174335993 /nfs/dbraw/zinc/33/59/93/174335993.db2.gz NIWUYQYCTAVOIY-UHFFFAOYSA-N 0 3 233.262 1.193 40 0 BDABHN COc1cc2c(c(OC)c1OC)CCNC2 ZINC000003847270 175020765 /nfs/dbraw/zinc/02/07/65/175020765.db2.gz HMJWNMXNHQIAGT-UHFFFAOYSA-N 0 3 223.272 1.358 40 0 BDABHN COc1cc2c(cc1OC)C(CN)=NCC2 ZINC000021984751 175024337 /nfs/dbraw/zinc/02/43/37/175024337.db2.gz YPVRKHBGTZZSFT-UHFFFAOYSA-N 0 3 220.272 1.008 40 0 BDABHN COc1ccc([C@@H](CN)OC)c(OC)c1 ZINC000049814957 175178484 /nfs/dbraw/zinc/17/84/84/175178484.db2.gz MZWGJHGEZQUTCY-LLVKDONJSA-N 0 3 211.261 1.350 40 0 BDABHN COc1ccc([C@@H]2CC(CN)=NO2)cc1 ZINC000222550700 175182148 /nfs/dbraw/zinc/18/21/48/175182148.db2.gz WWVNAPGWSDIAQC-NSHDSACASA-N 0 3 206.245 1.471 40 0 BDABHN COc1ccc2c(c1)[C@@H]1OCCN[C@H]1CC2 ZINC000001611850 175215228 /nfs/dbraw/zinc/21/52/28/175215228.db2.gz ZBQMPCXNGKZCPK-STQMWFEESA-N 0 3 219.284 1.671 40 0 in-vitro BDABHN COc1cccc(C[C@H]2CNCCO2)c1 ZINC000071510377 175272420 /nfs/dbraw/zinc/27/24/20/175272420.db2.gz UISHTKQOSMMBMW-LBPRGKRZSA-N 0 3 207.273 1.226 40 0 BDABHN C[C@@H](c1ccccn1)N1CCC(CO)CC1 ZINC000072203920 176027363 /nfs/dbraw/zinc/02/73/63/176027363.db2.gz WYZMMHCFCIVGAY-NSHDSACASA-N 0 3 220.316 1.847 40 0 BDABHN C[C@@H]1CCC[C@@H](C)N1C(=O)CNC1CC1 ZINC000037395125 176114185 /nfs/dbraw/zinc/11/41/85/176114185.db2.gz OXJYYZCBPIFBGU-NXEZZACHSA-N 0 3 210.321 1.528 40 0 BDABHN C[C@@H]1CS(=O)(=O)c2ccccc2[C@H]1N ZINC000035755632 176349517 /nfs/dbraw/zinc/34/95/17/176349517.db2.gz NKQDYSFBXSCBFA-XCBNKYQSSA-N 0 3 211.286 1.110 40 0 BDABHN C[C@H]1CS(=O)(=O)c2ccccc2[C@H]1N ZINC000035755634 177303404 /nfs/dbraw/zinc/30/34/04/177303404.db2.gz NKQDYSFBXSCBFA-XVKPBYJWSA-N 0 3 211.286 1.110 40 0 BDABHN COC(OC)C(F)C(=O)Nc1ccccc1N ZINC000096171718 518034884 /nfs/dbraw/zinc/03/48/84/518034884.db2.gz VOINOURTRLWNHH-VIFPVBQESA-N 0 3 242.250 1.164 40 0 BDABHN CC(C)(C)OC(=O)N1CCC[C@@H]1C1(N)COC1 ZINC000575624227 491098177 /nfs/dbraw/zinc/09/81/77/491098177.db2.gz QAUKJGXFTGGQSL-SECBINFHSA-N 0 3 242.319 1.114 40 0 BDABHN CC(C)(C)OC(=O)N1CC[C@H]2NC=C[C@H]21 ZINC000228931788 518815513 /nfs/dbraw/zinc/81/55/13/518815513.db2.gz FHYMBTSBUBUOJC-RKDXNWHRSA-N 0 3 210.277 1.481 40 0 BDABHN CN1CCC(C(=O)N2CCc3ccccc32)CC1 ZINC000074713312 592307721 /nfs/dbraw/zinc/30/77/21/592307721.db2.gz NPELWRSDNKTPSF-UHFFFAOYSA-N 0 3 244.338 1.918 40 0 BDABHN COC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1OC ZINC000004203337 979322360 /nfs/dbraw/zinc/32/23/60/979322360.db2.gz IMGPTJPNIMPQCR-QWHCGFSZSA-N 0 3 249.310 1.306 40 0 BDABHN CCN1CCC(c2nncn2CCOC)CC1 ZINC000072361084 343980115 /nfs/dbraw/zinc/98/01/15/343980115.db2.gz QYSKWHQIEJPIQM-UHFFFAOYSA-N 0 3 238.335 1.124 40 0 BDABHN CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000019479148 259308175 /nfs/dbraw/zinc/30/81/75/259308175.db2.gz QYFKHMNKZMJIHM-MXWKQRLJSA-N 0 3 212.337 1.618 40 0 BDABHN Cc1cc2nc3n(c2cc1C)C(C)(C)NC(=N)N3 ZINC000005372203 178304256 /nfs/dbraw/zinc/30/42/56/178304256.db2.gz LEFFLPPLRAOVAW-UHFFFAOYSA-N 0 3 243.314 1.895 40 0 BDABHN CCN(CC)CCn1c2ccccc2n(C)c1=O ZINC000001586782 342704652 /nfs/dbraw/zinc/70/46/52/342704652.db2.gz IWBWTSUEAZGCQC-UHFFFAOYSA-N 0 3 247.342 1.682 40 0 BDABHN CCN(CC)CCOC(=O)N(CC)CC ZINC000001677423 342708428 /nfs/dbraw/zinc/70/84/28/342708428.db2.gz VQQWOHZUSZDEKQ-UHFFFAOYSA-N 0 3 216.325 1.807 40 0 BDABHN CC(C)(C)OC(=O)[C@H](O)[C@H](N)c1ccccc1 ZINC000004202568 342743968 /nfs/dbraw/zinc/74/39/68/342743968.db2.gz FTDZKKASRJHWGD-GHMZBOCLSA-N 0 3 237.299 1.389 40 0 BDABHN C[C@H](N)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000004312877 342746465 /nfs/dbraw/zinc/74/64/65/342746465.db2.gz CETNTEZEBPXYSU-YFKPBYRVSA-N 0 3 216.643 1.765 40 0 BDABHN COC(=O)C[C@H](N)/C=C/c1ccccc1 ZINC000003851802 342738481 /nfs/dbraw/zinc/73/84/81/342738481.db2.gz HMZLJECLQZBGRA-WSKFYRRCSA-N 0 3 205.257 1.590 40 0 BDABHN CCOc1ccc(CNC[C@@H](C)O)cc1OC ZINC000008324705 342797967 /nfs/dbraw/zinc/79/79/67/342797967.db2.gz RNDLIFQSKMQGAG-SNVBAGLBSA-N 0 3 239.315 1.564 40 0 BDABHN CCCN1CCC(N)(C(F)(F)F)CC1 ZINC000082670609 259323228 /nfs/dbraw/zinc/32/32/28/259323228.db2.gz LZLCAPWINRXSFK-UHFFFAOYSA-N 0 3 210.243 1.752 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccccc1OC ZINC000242701412 259326143 /nfs/dbraw/zinc/32/61/43/259326143.db2.gz WDEWEEAIKZZIRC-RYUDHWBXSA-N 0 3 249.310 1.513 40 0 BDABHN Cc1ccc(CN2C[C@@H]3[C@H](C2)CNC(=O)[C@H]3C)o1 ZINC000096066495 398312581 /nfs/dbraw/zinc/31/25/81/398312581.db2.gz PNCSJVBFDKKJNW-GVXVVHGQSA-N 0 3 248.326 1.402 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(OC)cc1 ZINC000217670269 398322456 /nfs/dbraw/zinc/32/24/56/398322456.db2.gz YJRBAAJTLOQLSQ-CHWSQXEVSA-N 0 3 249.310 1.513 40 0 BDABHN COc1ccc(Cn2cnc(CN)c2)cc1 ZINC000071520057 259331943 /nfs/dbraw/zinc/33/19/43/259331943.db2.gz HOAHCEUSJATFGH-UHFFFAOYSA-N 0 3 217.272 1.399 40 0 BDABHN COC(=O)CCNCc1ccc(OC)cc1 ZINC000036888743 343326434 /nfs/dbraw/zinc/32/64/34/343326434.db2.gz YLWNVTALHWOXLA-UHFFFAOYSA-N 0 3 223.272 1.348 40 0 BDABHN CCN(Cc1ccc(OC)cc1)C(=O)CN ZINC000037815895 343315326 /nfs/dbraw/zinc/31/53/26/343315326.db2.gz PTTNUVLXPNIYIV-UHFFFAOYSA-N 0 3 222.288 1.002 40 0 BDABHN CCN(Cc1ccc(C)cc1)C(=O)CN ZINC000076583754 343366681 /nfs/dbraw/zinc/36/66/81/343366681.db2.gz CPOMSUSBZFJEOX-UHFFFAOYSA-N 0 3 206.289 1.302 40 0 BDABHN CC[C@@H]([C@@H](N)C(C)(C)C)S(C)(=O)=O ZINC000096524917 343758940 /nfs/dbraw/zinc/75/89/40/343758940.db2.gz ZFNBSYOTISBHDD-JGVFFNPUSA-N 0 3 207.339 1.183 40 0 BDABHN NCc1cncn1Cc1cc(F)ccc1F ZINC000085199236 344506270 /nfs/dbraw/zinc/50/62/70/344506270.db2.gz RKGFEBZZSSNCPB-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN Cc1cccc(CN(CCO)C2CC2)c1 ZINC000048065486 179071992 /nfs/dbraw/zinc/07/19/92/179071992.db2.gz IZAYZACGERNQKJ-UHFFFAOYSA-N 0 3 205.301 1.952 40 0 BDABHN Cc1ccccc1CNC(=O)[C@@H](N)C(C)C ZINC000011958357 179279240 /nfs/dbraw/zinc/27/92/40/179279240.db2.gz BYSAELVAQQHOGA-LBPRGKRZSA-N 0 3 220.316 1.595 40 0 BDABHN Cc1ccccc1NC(=O)CNC1CC1 ZINC000019262816 179299549 /nfs/dbraw/zinc/29/95/49/179299549.db2.gz SNZSRXQBCYFBDI-UHFFFAOYSA-N 0 3 204.273 1.686 40 0 BDABHN CCOC(=O)[C@@H]1[C@@H]2CN(Cc3ccccc3)C[C@@H]21 ZINC000253611542 349258204 /nfs/dbraw/zinc/25/82/04/349258204.db2.gz YUKFHBYDDJRSIY-BTTYYORXSA-N 0 3 245.322 1.928 40 0 BDABHN CC[C@H](O)CNCc1ccc(OC)c(OC)c1 ZINC000037688812 350285877 /nfs/dbraw/zinc/28/58/77/350285877.db2.gz AKYDKECWXHAHNL-NSHDSACASA-N 0 3 239.315 1.564 40 0 BDABHN CN1CCC(O)(c2ccc3n[nH]cc3c2)CC1 ZINC000002526947 188101095 /nfs/dbraw/zinc/10/10/95/188101095.db2.gz HOZYPTAPNAJOST-UHFFFAOYSA-N 0 3 231.299 1.476 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)[C@@H](C)c1nccs1 ZINC000079436395 188118130 /nfs/dbraw/zinc/11/81/30/188118130.db2.gz JFWUQFSBTOCEMI-IUCAKERBSA-N 0 3 241.360 1.646 40 0 BDABHN O=C1C[C@H]2CC[C@@H](C1)N2C[C@H]1CCCO1 ZINC000054602956 363506335 /nfs/dbraw/zinc/50/63/35/363506335.db2.gz KXTBITIYTIQPMO-JFGNBEQYSA-N 0 3 209.289 1.361 40 0 BDABHN CC(C)CNC(=O)C[C@@H](N)c1ccccc1 ZINC000019518604 356859384 /nfs/dbraw/zinc/85/93/84/356859384.db2.gz YQZGMCGTCRGQDW-GFCCVEGCSA-N 0 3 220.316 1.849 40 0 BDABHN CSCC[C@H](N)C(=O)N1CCC(C)CC1 ZINC000011754914 370750278 /nfs/dbraw/zinc/75/02/78/370750278.db2.gz RNOLAUHHHOSLGW-JTQLQIEISA-N 0 3 230.377 1.325 40 0 BDABHN OCCN1CC(Cc2nccc3cc[nH]c32)C1 ZINC000205677448 368356371 /nfs/dbraw/zinc/35/63/71/368356371.db2.gz DBQZWMWIRKRTLJ-UHFFFAOYSA-N 0 3 231.299 1.030 40 0 BDABHN NCc1cncn1CCc1ccccc1 ZINC000075126460 370090038 /nfs/dbraw/zinc/09/00/38/370090038.db2.gz ORDUVXANEBPSPG-UHFFFAOYSA-N 0 3 201.273 1.585 40 0 BDABHN CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](CO)C1 ZINC000217674065 371997146 /nfs/dbraw/zinc/99/71/46/371997146.db2.gz SWAUYCLOTDOUDN-QWRGUYRKSA-N 0 3 235.283 1.053 40 0 BDABHN O=C(NCCN1CCCC1)NC1CCCCC1 ZINC000000401746 182184878 /nfs/dbraw/zinc/18/48/78/182184878.db2.gz PXCHELWVHDRIPW-UHFFFAOYSA-N 0 3 239.363 1.714 40 0 BDABHN OCC[C@@H]1CNCc2cc(Cl)ccc21 ZINC000095891403 183095631 /nfs/dbraw/zinc/09/56/31/183095631.db2.gz BWJGRUSVADYUNO-MRVPVSSYSA-N 0 3 211.692 1.909 40 0 BDABHN OCC[C@H]1CNCc2c(Cl)cccc21 ZINC000095884229 183098585 /nfs/dbraw/zinc/09/85/85/183098585.db2.gz NDSTTYGLXFFSBY-QMMMGPOBSA-N 0 3 211.692 1.909 40 0 BDABHN CCCN1CCc2nc(NC#N)nc(C)c2C1 ZINC000049474133 169208120 /nfs/dbraw/zinc/20/81/20/169208120.db2.gz PLKORCWXAWHPPT-UHFFFAOYSA-N 0 3 231.303 1.446 40 0 BDABHN C[C@H](N)C(=O)N(Cc1ccccc1F)C1CC1 ZINC000037801458 383889390 /nfs/dbraw/zinc/88/93/90/383889390.db2.gz TWHXGJJJYQWKOO-VIFPVBQESA-N 0 3 236.290 1.664 40 0 BDABHN CC(C)[C@H](N)C(=O)N[C@@H](C)c1nccs1 ZINC000070732428 383962163 /nfs/dbraw/zinc/96/21/63/383962163.db2.gz PDBJNJJEDKSRQO-YUMQZZPRSA-N 0 3 227.333 1.304 40 0 BDABHN CN[C@](C)(CO)c1ccc(Br)cc1 ZINC000038121131 383976044 /nfs/dbraw/zinc/97/60/44/383976044.db2.gz SGAFQEZVAXFISU-SNVBAGLBSA-N 0 3 244.132 1.876 40 0 BDABHN CN(Cc1nccc2ccccc21)C(=O)CN ZINC000079422188 384146559 /nfs/dbraw/zinc/14/65/59/384146559.db2.gz KPMNHYBWLWQKEW-UHFFFAOYSA-N 0 3 229.283 1.152 40 0 BDABHN CC(C)N1CCC(O)(c2ccco2)CC1 ZINC000068978896 384165699 /nfs/dbraw/zinc/16/56/99/384165699.db2.gz ZBIRTOBNIDFUER-UHFFFAOYSA-N 0 3 209.289 1.971 40 0 BDABHN Cc1cc(C)nc([C@H]2CCCCN2C(=O)CN)n1 ZINC000072361446 384212877 /nfs/dbraw/zinc/21/28/77/384212877.db2.gz CDWIDQYVSBCBLB-LLVKDONJSA-N 0 3 248.330 1.106 40 0 BDABHN C[C@H](N)c1nc2cnccc2n1C1CC1 ZINC000084132743 384225288 /nfs/dbraw/zinc/22/52/88/384225288.db2.gz WWMRRMVFDUHYCU-ZETCQYMHSA-N 0 3 202.261 1.786 40 0 BDABHN CN1CCC(C(=O)NCc2ccco2)CC1 ZINC000074707309 384300572 /nfs/dbraw/zinc/30/05/72/384300572.db2.gz JBLPLGMOSKGZNF-UHFFFAOYSA-N 0 3 222.288 1.238 40 0 BDABHN CN(C)CCOc1cncc(Br)c1 ZINC000013819609 384372702 /nfs/dbraw/zinc/37/27/02/384372702.db2.gz SROIVRQGULXMOZ-UHFFFAOYSA-N 0 3 245.120 1.785 40 0 BDABHN CO[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 ZINC000096057779 384431213 /nfs/dbraw/zinc/43/12/13/384431213.db2.gz VGPCNZFNWSBKEK-QJPTWQEYSA-N 0 3 211.305 1.275 40 0 BDABHN C[C@H](N)C(=O)NCc1nccc2ccccc21 ZINC000079422194 384495525 /nfs/dbraw/zinc/49/55/25/384495525.db2.gz SLPKCLHEDDVZLB-VIFPVBQESA-N 0 3 229.283 1.198 40 0 BDABHN C[C@@](CN)(c1cccs1)N1CCOCC1 ZINC000070453219 384563652 /nfs/dbraw/zinc/56/36/52/384563652.db2.gz VWHQKSNWEWIICM-LLVKDONJSA-N 0 3 226.345 1.254 40 0 BDABHN CN1CCC(NC(=O)/C=C/c2ccco2)CC1 ZINC000101986171 384696006 /nfs/dbraw/zinc/69/60/06/384696006.db2.gz HGFTZENCAHHPPH-SNAWJCMRSA-N 0 3 234.299 1.503 40 0 BDABHN CC[C@@H](NC(=O)[C@H](C)N)c1ccccc1 ZINC000051628308 384823987 /nfs/dbraw/zinc/82/39/87/384823987.db2.gz BVPRIMPISJNHNB-GXSJLCMTSA-N 0 3 206.289 1.601 40 0 BDABHN Clc1cccc(C[C@H]2CNCCO2)c1 ZINC000071518404 384952521 /nfs/dbraw/zinc/95/25/21/384952521.db2.gz FJHLPCIWNNMKKX-NSHDSACASA-N 0 3 211.692 1.871 40 0 BDABHN CC(C)[C@@H]([NH3+])c1nnc([C@H]2CCCO2)[n-]1 ZINC000095534781 385047295 /nfs/dbraw/zinc/04/72/95/385047295.db2.gz FBOLPPDWEIHMRR-HTQZYQBOSA-N 0 3 210.281 1.312 40 0 BDABHN CC(C)[C@@H]([NH3+])c1nc([C@H]2CCCO2)n[n-]1 ZINC000095534781 385047300 /nfs/dbraw/zinc/04/73/00/385047300.db2.gz FBOLPPDWEIHMRR-HTQZYQBOSA-N 0 3 210.281 1.312 40 0 BDABHN CC(C)[C@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510440 385249076 /nfs/dbraw/zinc/24/90/76/385249076.db2.gz XHJMUDWMNMJJQQ-VIFPVBQESA-N 0 3 218.260 1.386 40 0 BDABHN C[C@@H](N)c1nc2cnccc2n1CC1CC1 ZINC000096510510 385249321 /nfs/dbraw/zinc/24/93/21/385249321.db2.gz SZWQIKMZXHZTEK-MRVPVSSYSA-N 0 3 216.288 1.861 40 0 BDABHN CCOCCCNCc1cnc(NC)nc1 ZINC000062717445 385715277 /nfs/dbraw/zinc/71/52/77/385715277.db2.gz VYPKDIDACFYUKM-UHFFFAOYSA-N 0 3 224.308 1.035 40 0 BDABHN C[C@]1(O)CCNC[C@@H]1Oc1cccc(F)c1 ZINC000257214135 385751919 /nfs/dbraw/zinc/75/19/19/385751919.db2.gz CKSAHTKAHWZGLZ-RYUDHWBXSA-N 0 3 225.263 1.317 40 0 BDABHN CNc1cc(C)nc([C@@]2(C)CCCN2)n1 ZINC000257211951 385753301 /nfs/dbraw/zinc/75/33/01/385753301.db2.gz CBFOBVPVDYRHNQ-LLVKDONJSA-N 0 3 206.293 1.425 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1ccc(Cl)cc1 ZINC000011958394 387005237 /nfs/dbraw/zinc/00/52/37/387005237.db2.gz QJGXYTGFXXUOIF-NSHDSACASA-N 0 3 240.734 1.940 40 0 BDABHN COC(=O)[C@@H]1C[C@H](N)c2cc(F)ccc2O1 ZINC000040546780 387783331 /nfs/dbraw/zinc/78/33/31/387783331.db2.gz GKJNKHRZXFQWAP-WPRPVWTQSA-N 0 3 225.219 1.150 40 0 BDABHN CC(C)Cn1cc(CNCCN(C)C)cn1 ZINC000256053147 387860523 /nfs/dbraw/zinc/86/05/23/387860523.db2.gz QFNSCANVVGQOOZ-UHFFFAOYSA-N 0 3 224.352 1.190 40 0 BDABHN CCCn1cc(CNCCN(C)C)c(C)n1 ZINC000256054713 387863455 /nfs/dbraw/zinc/86/34/55/387863455.db2.gz XLXPVJDQIPOWLF-UHFFFAOYSA-N 0 3 224.352 1.253 40 0 BDABHN FC(F)(F)c1nn(CC2CC2)c2c1CNCC2 ZINC000217525801 388570685 /nfs/dbraw/zinc/57/06/85/388570685.db2.gz GYESJVWSQGHLHN-UHFFFAOYSA-N 0 3 245.248 1.958 40 0 BDABHN c1ccc(OC[C@@H]2C[C@@H]3NCCO[C@H]3C2)nc1 ZINC000253588570 388627995 /nfs/dbraw/zinc/62/79/95/388627995.db2.gz IMNVOPBCAIYZKB-WOPDTQHZSA-N 0 3 234.299 1.227 40 0 BDABHN CCOC[C@@H]1CNCc2cnn(CC)c21 ZINC000306144720 388629693 /nfs/dbraw/zinc/62/96/93/388629693.db2.gz ZMYZAKVSHOKPJJ-JTQLQIEISA-N 0 3 209.293 1.126 40 0 BDABHN CCO[C@@H](CN)c1cc(OC)ccc1OC ZINC000062711872 388655224 /nfs/dbraw/zinc/65/52/24/388655224.db2.gz OJQIMKNDQFHTSQ-LBPRGKRZSA-N 0 3 225.288 1.740 40 0 BDABHN Cc1ccc(CNC[C@@H]2CCCO2)n1C ZINC000226018929 388696518 /nfs/dbraw/zinc/69/65/18/388696518.db2.gz AMWILLIDXZFEEK-LBPRGKRZSA-N 0 3 208.305 1.602 40 0 BDABHN C[C@@H]1CN(CCO)CCN1c1ccccc1 ZINC000031938337 132334593 /nfs/dbraw/zinc/33/45/93/132334593.db2.gz XUUWFNWHQSONHA-GFCCVEGCSA-N 0 3 220.316 1.189 40 0 in-vitro BDABHN COCCOc1cccc(N2CCNCC2)c1 ZINC000043461386 132353013 /nfs/dbraw/zinc/35/30/13/132353013.db2.gz RTQPZPWCYWVQCL-UHFFFAOYSA-N 0 3 236.315 1.121 40 0 BDABHN CNCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000019474172 173333942 /nfs/dbraw/zinc/33/39/42/173333942.db2.gz NVNZGABGGMDUKH-UHFFFAOYSA-N 0 3 212.680 1.806 40 0 BDABHN CC(C)OC[C@@H](O)CNCc1ccccc1 ZINC000026897419 167260691 /nfs/dbraw/zinc/26/06/91/167260691.db2.gz QLYVFSDZZWKAMM-ZDUSSCGKSA-N 0 3 223.316 1.562 40 0 BDABHN CCOC(=O)C[C@@H](NC)c1ccccc1 ZINC000002511912 170231383 /nfs/dbraw/zinc/23/13/83/170231383.db2.gz DBMDBUGTXCKNCV-LLVKDONJSA-N 0 3 207.273 1.900 40 0 BDABHN CCOC(=O)[C@H](CCN(CC)CC)C(C)=O ZINC000005848172 170272531 /nfs/dbraw/zinc/27/25/31/170272531.db2.gz ZQQHBSPNJHQAKU-LLVKDONJSA-N 0 3 229.320 1.487 40 0 BDABHN CCOCCCNCc1cc(C)nn1C ZINC000084243719 170380947 /nfs/dbraw/zinc/38/09/47/170380947.db2.gz ONLKPIKNBRGEBT-UHFFFAOYSA-N 0 3 211.309 1.245 40 0 BDABHN CCn1cc(CNCCCOC(C)C)cn1 ZINC000112095465 172169969 /nfs/dbraw/zinc/16/99/69/172169969.db2.gz GHEXCFWHQXBFJD-UHFFFAOYSA-N 0 3 225.336 1.808 40 0 BDABHN CCn1nc(C)c(CNCCN(C)C)c1F ZINC000256054936 172244914 /nfs/dbraw/zinc/24/49/14/172244914.db2.gz YKTTWBMKJKDOTG-UHFFFAOYSA-N 0 3 228.315 1.002 40 0 BDABHN CN(C)CCNC(=O)Cc1ccc(F)cc1 ZINC000047653182 172458791 /nfs/dbraw/zinc/45/87/91/172458791.db2.gz CRKHNYITPXIUNY-UHFFFAOYSA-N 0 3 224.279 1.046 40 0 BDABHN CN(C)CCNC(=O)CCc1ccccc1F ZINC000047339986 172459247 /nfs/dbraw/zinc/45/92/47/172459247.db2.gz SPMMPIHMZRFWFO-UHFFFAOYSA-N 0 3 238.306 1.436 40 0 BDABHN CN1C(=O)C2(CCN(C)CC2)[C@@H]1c1ccccc1 ZINC000096244736 173001574 /nfs/dbraw/zinc/00/15/74/173001574.db2.gz FVVATKWJZKMVAI-ZDUSSCGKSA-N 0 3 244.338 1.912 40 0 BDABHN CN1CCC[C@H]1c1ccnc2nccn21 ZINC000257325993 173059301 /nfs/dbraw/zinc/05/93/01/173059301.db2.gz WVHZAVDZASMQMQ-VIFPVBQESA-N 0 3 202.261 1.496 40 0 BDABHN CN1CC[C@H]2CN(C(=O)c3ccco3)C[C@H]2C1 ZINC000096081392 173160738 /nfs/dbraw/zinc/16/07/38/173160738.db2.gz AKZPEWWJVXMIPN-WDEREUQCSA-N 0 3 234.299 1.303 40 0 BDABHN CNCC(=O)Nc1ccc(C(C)C)cc1 ZINC000019425544 173333333 /nfs/dbraw/zinc/33/33/33/173333333.db2.gz YVGALEQCLUKOLY-UHFFFAOYSA-N 0 3 206.289 1.968 40 0 BDABHN COCCN1CCC(c2ccccn2)CC1 ZINC000019695483 174304877 /nfs/dbraw/zinc/30/48/77/174304877.db2.gz NOPNZRPMVOLFHB-UHFFFAOYSA-N 0 3 220.316 1.907 40 0 BDABHN COCCN1CC[C@H](c2ccnc(C)n2)C1 ZINC000072381565 174316456 /nfs/dbraw/zinc/31/64/56/174316456.db2.gz SXCZHZHWVFXRCT-NSHDSACASA-N 0 3 221.304 1.221 40 0 BDABHN COc1cc2cc[n+](C)c(C)c2cc1[O-] ZINC000001719340 175026846 /nfs/dbraw/zinc/02/68/46/175026846.db2.gz RAAPNYAPTPZKMO-UHFFFAOYSA-O 0 3 204.249 1.687 40 0 BDABHN COc1ccc(F)c([C@H]2NC(=O)CC[C@H]2N)c1 ZINC000019551255 175126319 /nfs/dbraw/zinc/12/63/19/175126319.db2.gz GNRWIYIZHULJGO-ZYHUDNBSSA-N 0 3 238.262 1.113 40 0 BDABHN COc1cccc(CCNCc2ccn(C)n2)c1 ZINC000218113127 175252922 /nfs/dbraw/zinc/25/29/22/175252922.db2.gz MYFBALJBWMHQHO-UHFFFAOYSA-N 0 3 245.326 1.761 40 0 BDABHN C[C@@H](c1ccccn1)N1CCC[C@@H](CO)C1 ZINC000100191356 176027465 /nfs/dbraw/zinc/02/74/65/176027465.db2.gz CCCKFMGXAZWYAU-NWDGAFQWSA-N 0 3 220.316 1.847 40 0 BDABHN C[C@H]1CN(c2nc3ccccc3o2)CCN1 ZINC000052783539 177278410 /nfs/dbraw/zinc/27/84/10/177278410.db2.gz FVBZBZHIBVATEE-VIFPVBQESA-N 0 3 217.272 1.626 40 0 BDABHN C[C@@H]1C[C@H](C)CN(C(=O)CNC2CC2)C1 ZINC000037390163 177310244 /nfs/dbraw/zinc/31/02/44/177310244.db2.gz VRDNUIRHGMZADW-AOOOYVTPSA-N 0 3 210.321 1.243 40 0 BDABHN C[C@H]1C[C@H](C)CN(C(=O)CNC2CC2)C1 ZINC000037390165 177357812 /nfs/dbraw/zinc/35/78/12/177357812.db2.gz VRDNUIRHGMZADW-UWVGGRQHSA-N 0 3 210.321 1.243 40 0 BDABHN NN=c1nccc(Sc2ccccc2)[nH]1 ZINC000087890154 491093114 /nfs/dbraw/zinc/09/31/14/491093114.db2.gz OWFUUUIPVIIIMK-UHFFFAOYSA-N 0 3 218.285 1.913 40 0 BDABHN CC[NH+]1CCC(c2cc(=O)[n-]c(C)n2)CC1 ZINC000072361069 343979410 /nfs/dbraw/zinc/97/94/10/343979410.db2.gz GZROUVDZVKBFHB-UHFFFAOYSA-N 0 3 221.304 1.690 40 0 BDABHN Fc1cccc(OC[C@H]2CNCCO2)c1 ZINC000070649720 259314199 /nfs/dbraw/zinc/31/41/99/259314199.db2.gz HUFBSYCCTWFASD-LLVKDONJSA-N 0 3 211.236 1.193 40 0 BDABHN CN(C)c1ncccc1[C@H]1CCCN1C ZINC000072212641 259317556 /nfs/dbraw/zinc/31/75/56/259317556.db2.gz FXBBKSOZPBZVQY-LLVKDONJSA-N 0 3 205.305 1.914 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccs1 ZINC000217670840 398322658 /nfs/dbraw/zinc/32/26/58/398322658.db2.gz NSVKEPSAPPWVRX-DTWKUNHWSA-N 0 3 225.313 1.566 40 0 BDABHN Cc1ccc2c(c1)C(=O)N[C@@H](CN(C)C)CO2 ZINC000019218731 342944176 /nfs/dbraw/zinc/94/41/76/342944176.db2.gz WCXYPVFDTJLISU-JTQLQIEISA-N 0 3 234.299 1.047 40 0 BDABHN COC(=O)[C@@H]1CNCC[C@@H]1c1ccc(F)cc1 ZINC000044135921 349732692 /nfs/dbraw/zinc/73/26/92/349732692.db2.gz RZEZOADMYHLFJC-VXGBXAGGSA-N 0 3 237.274 1.692 40 0 BDABHN CC(C)(C)OC(=O)c1cncc(CN)c1 ZINC000021984986 343032049 /nfs/dbraw/zinc/03/20/49/343032049.db2.gz RMLLKHGSNWXKGB-UHFFFAOYSA-N 0 3 208.261 1.496 40 0 BDABHN CCOc1ccccc1CNCCN(C)C ZINC000022075425 343039431 /nfs/dbraw/zinc/03/94/31/343039431.db2.gz RQCVDJIMSMBDSQ-UHFFFAOYSA-N 0 3 222.332 1.737 40 0 BDABHN COC(=O)[C@@H](C)CNCc1ccc(OC)cc1 ZINC000035133569 343286264 /nfs/dbraw/zinc/28/62/64/343286264.db2.gz XAVASGPMJVJXIT-JTQLQIEISA-N 0 3 237.299 1.594 40 0 BDABHN COc1ccc(CN(C(=O)CN)C2CC2)cc1 ZINC000032089743 343290908 /nfs/dbraw/zinc/29/09/08/343290908.db2.gz ICYCVJHMNRLLDU-UHFFFAOYSA-N 0 3 234.299 1.145 40 0 BDABHN CC[C@@H]([C@H](N)C(C)(C)C)S(=O)(=O)CC ZINC000096524986 343759431 /nfs/dbraw/zinc/75/94/31/343759431.db2.gz LTGLMVZZOWMPKI-IUCAKERBSA-N 0 3 221.366 1.573 40 0 BDABHN CN1C[C@@H]2CCN(C(=O)c3cccc(F)c3)[C@@H]2C1 ZINC000585107650 344134714 /nfs/dbraw/zinc/13/47/14/344134714.db2.gz FVJUDDRDRDTKJG-WCQYABFASA-N 0 3 248.301 1.602 40 0 BDABHN CN1C[C@H]2CCN(C(=O)c3cccc(F)c3)[C@@H]2C1 ZINC000585107649 344135092 /nfs/dbraw/zinc/13/50/92/344135092.db2.gz FVJUDDRDRDTKJG-DGCLKSJQSA-N 0 3 248.301 1.602 40 0 BDABHN Cc1cc(-c2ccccc2)nnc1NN ZINC000033648073 344890432 /nfs/dbraw/zinc/89/04/32/344890432.db2.gz OWOUMAVPBJMBJB-UHFFFAOYSA-N 0 3 200.245 1.738 40 0 BDABHN O=C(CN1CCCCCC1)NC[C@H]1CCCO1 ZINC000004401571 346250267 /nfs/dbraw/zinc/25/02/67/346250267.db2.gz NCOSXFCLEZAKOB-GFCCVEGCSA-N 0 3 240.347 1.158 40 0 BDABHN Cc1nc(C2CCN(C)CC2)cc(N(C)C)n1 ZINC000205673727 347453299 /nfs/dbraw/zinc/45/32/99/347453299.db2.gz HJKQSGKPYNMHSE-UHFFFAOYSA-N 0 3 234.347 1.660 40 0 BDABHN O=C(c1ccc(F)c(F)c1)N1CCCNCC1 ZINC000019271188 347515070 /nfs/dbraw/zinc/51/50/70/347515070.db2.gz PAKKDNAHVKTTDP-UHFFFAOYSA-N 0 3 240.253 1.400 40 0 BDABHN C[C@@H](N)C(=O)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000036827046 347873037 /nfs/dbraw/zinc/87/30/37/347873037.db2.gz YGQOSTJHICZNQM-VWYCJHECSA-N 0 3 210.321 1.515 40 0 BDABHN CO[C@@H]1CN[C@@H](c2nc3ccccc3n2C)C1 ZINC000036895868 259412480 /nfs/dbraw/zinc/41/24/80/259412480.db2.gz IQGFSCUPFDVPHW-GXSJLCMTSA-N 0 3 231.299 1.623 40 0 BDABHN CCN1CCC(C)(c2nc(C)no2)CC1 ZINC000257230605 351042147 /nfs/dbraw/zinc/04/21/47/351042147.db2.gz GDBAWOOCALOMRS-UHFFFAOYSA-N 0 3 209.293 1.751 40 0 BDABHN CC(=O)C[C@H]1CCC[C@@H](CC(C)=O)N1C ZINC000001713153 188100437 /nfs/dbraw/zinc/10/04/37/188100437.db2.gz YAUAJQOAQPDXSN-TXEJJXNPSA-N 0 3 211.305 1.798 40 0 BDABHN Cc1ccnc(NC(=S)NCCN(C)C)c1 ZINC000007143227 188103407 /nfs/dbraw/zinc/10/34/07/188103407.db2.gz HQRCEYVGAHALBL-UHFFFAOYSA-N 0 3 238.360 1.238 40 0 BDABHN OCCNCc1ccc(C(F)(F)F)cc1 ZINC000020305884 188108438 /nfs/dbraw/zinc/10/84/38/188108438.db2.gz AGUOXKRMLQRRSM-UHFFFAOYSA-N 0 3 219.206 1.787 40 0 BDABHN CC(C)N(C(=O)[C@H](C)N)[C@@H](C)c1ccccn1 ZINC000079421817 188117930 /nfs/dbraw/zinc/11/79/30/188117930.db2.gz RIGKYCULGKAMPQ-QWRGUYRKSA-N 0 3 235.331 1.727 40 0 BDABHN CC(C)N(Cc1cnc(Cl)s1)C(=O)CN ZINC000079422098 188118640 /nfs/dbraw/zinc/11/86/40/188118640.db2.gz BLWBTPIAIAIQMQ-UHFFFAOYSA-N 0 3 247.751 1.492 40 0 BDABHN N=C(N)NC(=S)Nc1ccc(Cl)cc1 ZINC000001595620 181189887 /nfs/dbraw/zinc/18/98/87/181189887.db2.gz ZEUJCYADFATLCX-UHFFFAOYSA-N 0 3 228.708 1.520 40 0 BDABHN CN(C)C/C=C/C(=O)Nc1ccc(CO)cc1 ZINC000306146051 538782841 /nfs/dbraw/zinc/78/28/41/538782841.db2.gz QYRYYYRNFQAOGT-ONEGZZNKSA-N 0 3 234.299 1.235 40 0 BDABHN N[C@@H](Cc1ccccc1)c1n[nH]c(C2CC2)n1 ZINC000041161502 358742148 /nfs/dbraw/zinc/74/21/48/358742148.db2.gz ZZVPJASANGNIJU-NSHDSACASA-N 0 3 228.299 1.925 40 0 BDABHN OCc1cc([C@@H]2CCCN2C2CCCC2)[nH]n1 ZINC000205701553 368359798 /nfs/dbraw/zinc/35/97/98/368359798.db2.gz XKJJUHHISNMSDL-ZDUSSCGKSA-N 0 3 235.331 1.982 40 0 BDABHN COC(=O)c1ccc([C@@H]2CSCCN2)cc1 ZINC000207428254 368360644 /nfs/dbraw/zinc/36/06/44/368360644.db2.gz VYPADCDJLBYQCO-NSHDSACASA-N 0 3 237.324 1.851 40 0 BDABHN CCOC(=O)[C@@H](CCN(CC)CC)C(C)=O ZINC000005848135 170251307 /nfs/dbraw/zinc/25/13/07/170251307.db2.gz ZQQHBSPNJHQAKU-NSHDSACASA-N 0 3 229.320 1.487 40 0 BDABHN CCCN1CCc2[nH]c(=S)nc(C)c2C1 ZINC000049474127 169207927 /nfs/dbraw/zinc/20/79/27/169207927.db2.gz DFJOHMSLJNADRI-UHFFFAOYSA-N 0 3 223.345 1.842 40 0 BDABHN c1cc([C@@H]2CCCN2C2CCOCC2)n[nH]1 ZINC000019695453 183361151 /nfs/dbraw/zinc/36/11/51/183361151.db2.gz NZTHGLCNTMPTCR-LBPRGKRZSA-N 0 3 221.304 1.726 40 0 BDABHN CCCNCc1cc(C(F)(F)F)nn1C ZINC000256052104 169265850 /nfs/dbraw/zinc/26/58/50/169265850.db2.gz LXRJOZQTFMQUOK-UHFFFAOYSA-N 0 3 221.226 1.939 40 0 BDABHN COc1ccccc1C(=O)CCN(C)C ZINC000001591170 383909263 /nfs/dbraw/zinc/90/92/63/383909263.db2.gz VCEQRSOPBPYQJF-UHFFFAOYSA-N 0 3 207.273 1.830 40 0 BDABHN CN(Cc1ccc(Cl)cc1Cl)C(=O)CN ZINC000037804993 383894481 /nfs/dbraw/zinc/89/44/81/383894481.db2.gz ILYWHUHPLPBERR-UHFFFAOYSA-N 0 3 247.125 1.911 40 0 BDABHN N[C@H](CO)c1ccc(F)c(C(F)(F)F)c1 ZINC000072198449 384016386 /nfs/dbraw/zinc/01/63/86/384016386.db2.gz UJJZTXPJTZTQQM-MRVPVSSYSA-N 0 3 223.169 1.837 40 0 BDABHN NC[C@H](c1c(F)cccc1F)N1CCOCC1 ZINC000022214728 384021683 /nfs/dbraw/zinc/02/16/83/384021683.db2.gz NUHFWVQMJUJGBF-LLVKDONJSA-N 0 3 242.269 1.297 40 0 BDABHN c1cnc2nc(N3CCNCC3)ccc2c1 ZINC000090584196 384061822 /nfs/dbraw/zinc/06/18/22/384061822.db2.gz UCZSVZZLZDIYMN-UHFFFAOYSA-N 0 3 214.272 1.039 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1ccco1)C(C)C ZINC000079436429 384146915 /nfs/dbraw/zinc/14/69/15/384146915.db2.gz CJHOMXBKWMZJPV-LBPRGKRZSA-N 0 3 238.331 2.000 40 0 BDABHN NCc1cc(F)c(OC2COC2)c(F)c1 ZINC000071792975 384180035 /nfs/dbraw/zinc/18/00/35/384180035.db2.gz GRTKPZHLOBSEAD-UHFFFAOYSA-N 0 3 215.199 1.201 40 0 BDABHN CC(C)N1CCC[C@@H]1c1cc(CO)n[nH]1 ZINC000072356941 384210986 /nfs/dbraw/zinc/21/09/86/384210986.db2.gz MLCLQIROWHTHOE-LLVKDONJSA-N 0 3 209.293 1.447 40 0 BDABHN CC(C)N1CCC[C@@H]1c1cc(CO)[nH]n1 ZINC000072356941 384210993 /nfs/dbraw/zinc/21/09/93/384210993.db2.gz MLCLQIROWHTHOE-LLVKDONJSA-N 0 3 209.293 1.447 40 0 BDABHN CNc1cncc(C2CCN(C)CC2)n1 ZINC000072381216 384217674 /nfs/dbraw/zinc/21/76/74/384217674.db2.gz NYAHDXUUNJCRTM-UHFFFAOYSA-N 0 3 206.293 1.328 40 0 BDABHN Cc1cc(CCC(N)=O)cc([C@@H]2CCCN2C)n1 ZINC000072382828 384219290 /nfs/dbraw/zinc/21/92/90/384219290.db2.gz HTHFSNMDEZNMCC-ZDUSSCGKSA-N 0 3 247.342 1.575 40 0 BDABHN CN1CCC(CC(=O)N2CCCCC2)CC1 ZINC000074920894 384311848 /nfs/dbraw/zinc/31/18/48/384311848.db2.gz AEBYRFPQRSOPRT-UHFFFAOYSA-N 0 3 224.348 1.731 40 0 BDABHN Cc1cc(C(F)(F)F)c(CN)c(=O)[nH]1 ZINC000044248932 384322477 /nfs/dbraw/zinc/32/24/77/384322477.db2.gz WQHDTHDJPDGYLZ-UHFFFAOYSA-N 0 3 206.167 1.161 40 0 BDABHN c1cncc(COC[C@@H]2CC[C@H]3NCCO[C@@H]32)c1 ZINC000096250112 384445102 /nfs/dbraw/zinc/44/51/02/384445102.db2.gz MSMJEAVQQBLCMH-BFHYXJOUSA-N 0 3 248.326 1.365 40 0 BDABHN Cc1ccc(CN2CC[C@@H]3NC(=O)C[C@@H]32)s1 ZINC000096245726 384446644 /nfs/dbraw/zinc/44/66/44/384446644.db2.gz KRRHHNIMYDBJNW-QWRGUYRKSA-N 0 3 236.340 1.519 40 0 BDABHN CC(C)(C)OC(=O)CCNCc1cccnc1 ZINC000047218972 384447598 /nfs/dbraw/zinc/44/75/98/384447598.db2.gz LUJMJNHVQLIDLK-UHFFFAOYSA-N 0 3 236.315 1.903 40 0 BDABHN CCOc1ncnc2c1CCN(CC1CC1)CC2 ZINC000096058772 384432182 /nfs/dbraw/zinc/43/21/82/384432182.db2.gz MPEACDAZXSLTBN-UHFFFAOYSA-N 0 3 247.342 1.686 40 0 BDABHN c1ncn2c1CNC[C@@H](COc1ccccn1)C2 ZINC000096207920 384443714 /nfs/dbraw/zinc/44/37/14/384443714.db2.gz WQOULANHPLLWGG-LLVKDONJSA-N 0 3 244.298 1.077 40 0 BDABHN CN(C)CCNC(=O)Cc1ccccc1F ZINC000047653205 384461439 /nfs/dbraw/zinc/46/14/39/384461439.db2.gz BGSXWUCUYLFJBH-UHFFFAOYSA-N 0 3 224.279 1.046 40 0 BDABHN Cc1ccc(CN2CC[C@H]3NC(=O)C[C@H]32)s1 ZINC000107251464 384958963 /nfs/dbraw/zinc/95/89/63/384958963.db2.gz KRRHHNIMYDBJNW-GHMZBOCLSA-N 0 3 236.340 1.519 40 0 BDABHN C[C@@](CN)(c1ccccc1)N1CCOCC1 ZINC000059842766 385058419 /nfs/dbraw/zinc/05/84/19/385058419.db2.gz BVNIWEOVDSFNBP-CYBMUJFWSA-N 0 3 220.316 1.193 40 0 BDABHN CN(C)[C@]1(c2ccccc2)CCC(=O)NC1 ZINC000072210158 385064315 /nfs/dbraw/zinc/06/43/15/385064315.db2.gz DUVBSPSZLSXXOE-CYBMUJFWSA-N 0 3 218.300 1.354 40 0 BDABHN CN(C)c1ccc([C@H]2CCCN2C)cn1 ZINC000072212581 385076837 /nfs/dbraw/zinc/07/68/37/385076837.db2.gz GTLAIPDLSVFKSX-LLVKDONJSA-N 0 3 205.305 1.914 40 0 BDABHN CCSc1ncc(CNCCCO)cn1 ZINC000062717332 385031838 /nfs/dbraw/zinc/03/18/38/385031838.db2.gz BMBXXUBPHBQCMG-UHFFFAOYSA-N 0 3 227.333 1.061 40 0 BDABHN CCOCCN1CCNC[C@H]1c1ccccc1 ZINC000059231742 385043296 /nfs/dbraw/zinc/04/32/96/385043296.db2.gz GZQWRZNBODJVHK-AWEZNQCLSA-N 0 3 234.343 1.669 40 0 BDABHN CNC(=O)c1cccc([C@@H]2CCCN(C)C2)n1 ZINC000072187745 385046374 /nfs/dbraw/zinc/04/63/74/385046374.db2.gz RGDHNTRZTSONRD-SNVBAGLBSA-N 0 3 233.315 1.250 40 0 BDABHN CN1c2ccc(F)cc2C(=O)N[C@]12CCCNC2 ZINC000096516603 385262266 /nfs/dbraw/zinc/26/22/66/385262266.db2.gz HAAKPQPJPXWRGC-CYBMUJFWSA-N 0 3 249.289 1.085 40 0 BDABHN CC[C@H]([C@@H](N)C(C)(C)C)S(=O)(=O)CC ZINC000096524989 385278280 /nfs/dbraw/zinc/27/82/80/385278280.db2.gz LTGLMVZZOWMPKI-RKDXNWHRSA-N 0 3 221.366 1.573 40 0 BDABHN COC(=O)Nc1ccc(OC2CNC2)cc1 ZINC000397005952 385329341 /nfs/dbraw/zinc/32/93/41/385329341.db2.gz RYSYVUNJKVAYQQ-UHFFFAOYSA-N 0 3 222.244 1.216 40 0 BDABHN CN(C)c1ccc(C(=O)N2CCCNCC2)cc1 ZINC000019516762 385513907 /nfs/dbraw/zinc/51/39/07/385513907.db2.gz XSQNSDCEEBLYBY-UHFFFAOYSA-N 0 3 247.342 1.188 40 0 BDABHN CO[C@H]1CN[C@H](c2nc3ccccc3n2C)C1 ZINC000036895869 385589865 /nfs/dbraw/zinc/58/98/65/385589865.db2.gz IQGFSCUPFDVPHW-KOLCDFICSA-N 0 3 231.299 1.623 40 0 BDABHN CC(C)CN(CC(C)C)C(=O)CNC1CC1 ZINC000037395022 385643233 /nfs/dbraw/zinc/64/32/33/385643233.db2.gz NQCLHJIQYPONKW-UHFFFAOYSA-N 0 3 226.364 1.879 40 0 BDABHN Cc1nc(-c2ncc[nH]2)cc([C@@H]2CCCN2C)n1 ZINC000257230059 385755800 /nfs/dbraw/zinc/75/58/00/385755800.db2.gz GAPJDKQGKXOAEL-LBPRGKRZSA-N 0 3 243.314 1.942 40 0 BDABHN C[C@]1(O)CCNC[C@@H]1Oc1cccc(Cl)c1 ZINC000257317597 385764500 /nfs/dbraw/zinc/76/45/00/385764500.db2.gz VKLIUPLKWMUHME-RYUDHWBXSA-N 0 3 241.718 1.832 40 0 BDABHN CC[C@@H](CO)NCc1cnc(NC(C)C)nc1 ZINC000062717607 385724747 /nfs/dbraw/zinc/72/47/47/385724747.db2.gz ASLWCEZKHYEHDK-NSHDSACASA-N 0 3 238.335 1.157 40 0 BDABHN CCN(CC)Cc1cccn1CCOC ZINC000225308843 386185634 /nfs/dbraw/zinc/18/56/34/386185634.db2.gz DNLYRKXJLRRBOW-UHFFFAOYSA-N 0 3 210.321 1.976 40 0 BDABHN CO[C@H]1Cn2nccc2CN(CC2CCCC2)C1 ZINC000247904009 386734487 /nfs/dbraw/zinc/73/44/87/386734487.db2.gz WOHINVVYMXZEIL-CQSZACIVSA-N 0 3 249.358 1.904 40 0 BDABHN C[C@H]1CCCCN1c1ccncc1CN ZINC000088114676 386823500 /nfs/dbraw/zinc/82/35/00/386823500.db2.gz SIOYKWWMUXARSI-JTQLQIEISA-N 0 3 205.305 1.919 40 0 BDABHN CCN(CC[C@@H]1CCOC1)CC(N)=O ZINC000331079260 387344490 /nfs/dbraw/zinc/34/44/90/387344490.db2.gz YARRYMTWQGOVSZ-SECBINFHSA-N 0 3 200.282 1.270 40 0 BDABHN CC(C)Cn1cc(CNC[C@H]2CCCO2)cn1 ZINC000256052128 387860386 /nfs/dbraw/zinc/86/03/86/387860386.db2.gz MACOTNLGSMQPIJ-CYBMUJFWSA-N 0 3 237.347 1.808 40 0 BDABHN CC[C@H](C)n1nccc1CNCCCCO ZINC000256055155 387862038 /nfs/dbraw/zinc/86/20/38/387862038.db2.gz ZLMWFKSYUVBGGS-NSHDSACASA-N 0 3 225.336 1.716 40 0 BDABHN CC[C@H](C)n1nccc1CNCCOC ZINC000256055182 387863118 /nfs/dbraw/zinc/86/31/18/387863118.db2.gz ZPIYONIUWNSAMR-JTQLQIEISA-N 0 3 211.309 1.590 40 0 BDABHN FC(F)n1nccc1CNC[C@@H]1CCCO1 ZINC000256054247 387863352 /nfs/dbraw/zinc/86/33/52/387863352.db2.gz VOZHFPGMVZFDKA-VIFPVBQESA-N 0 3 231.246 1.547 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(C)o1 ZINC000242548241 388399341 /nfs/dbraw/zinc/39/93/41/388399341.db2.gz LEWINZHAPWFTQH-NXEZZACHSA-N 0 3 223.272 1.406 40 0 BDABHN CCCCNCc1cnc(NCC)nc1 ZINC000062717520 388655749 /nfs/dbraw/zinc/65/57/49/388655749.db2.gz FIUQLOYPERIXAV-UHFFFAOYSA-N 0 3 208.309 1.798 40 0 BDABHN CC(C)C[C@H](N)C(=O)NCc1ccccn1 ZINC000011805517 388710033 /nfs/dbraw/zinc/71/00/33/388710033.db2.gz RIIFGPOBRLQCSA-NSHDSACASA-N 0 3 221.304 1.071 40 0 BDABHN CC(C)c1ccc(CN)c(N2CCC[C@@H](O)C2)n1 ZINC000242498628 388837225 /nfs/dbraw/zinc/83/72/25/388837225.db2.gz HKPDJRFKDDUFMO-GFCCVEGCSA-N 0 3 249.358 1.625 40 0 BDABHN CN1CCC[C@H]1c1ccc(N2CCOCC2)cn1 ZINC000072374369 132397128 /nfs/dbraw/zinc/39/71/28/132397128.db2.gz KUIQRYLONPCFSO-AWEZNQCLSA-N 0 3 247.342 1.685 40 0 BDABHN O=C(Nc1ccccc1[O-])[C@@H]1CCCCC[NH2+]1 ZINC000081002233 135385436 /nfs/dbraw/zinc/38/54/36/135385436.db2.gz YJIXFTJQVCPRSK-NSHDSACASA-N 0 3 234.299 1.863 40 0 BDABHN CCOCCCNCc1cnn(C(C)C)c1 ZINC000163968171 170381679 /nfs/dbraw/zinc/38/16/79/170381679.db2.gz FNXSNCFZSSWOTK-UHFFFAOYSA-N 0 3 225.336 1.980 40 0 BDABHN C[C@H]1CCCCN1Cc1cc(N)nn1C ZINC000408717135 411926616 /nfs/dbraw/zinc/92/66/16/411926616.db2.gz WDCJVLGDBRASLM-VIFPVBQESA-N 0 3 208.309 1.377 40 0 BDABHN CC[C@@H]1NCCc2cc(OC)c(O)cc21 ZINC000004273391 171150650 /nfs/dbraw/zinc/15/06/50/171150650.db2.gz NVVVVRNMEOHFAM-JTQLQIEISA-N 0 3 207.273 1.998 40 0 BDABHN CCn1ncc2c1CNC[C@H]2COCC1CC1 ZINC000306134692 172257222 /nfs/dbraw/zinc/25/72/22/172257222.db2.gz NVJRSGNOUNFONO-NSHDSACASA-N 0 3 235.331 1.516 40 0 BDABHN CN1CCC2(CC1)NC(=O)C[C@@H]2c1ccccc1 ZINC000096261180 173002886 /nfs/dbraw/zinc/00/28/86/173002886.db2.gz PPAFTCIZBGQJOF-CYBMUJFWSA-N 0 3 244.338 1.755 40 0 BDABHN CN1CCCC[C@H]1c1cc(CCO)[nH]n1 ZINC000072381204 173009766 /nfs/dbraw/zinc/00/97/66/173009766.db2.gz XXOGHBRGSCXZLC-NSHDSACASA-N 0 3 209.293 1.101 40 0 BDABHN CN1C[C@@H]2COC[C@]2(COc2ccccn2)C1 ZINC000096209401 173189850 /nfs/dbraw/zinc/18/98/50/173189850.db2.gz SAAHLJISQUAILS-YPMHNXCESA-N 0 3 234.299 1.039 40 0 BDABHN COCCCNCc1ccnn1C(F)F ZINC000256050661 174248460 /nfs/dbraw/zinc/24/84/60/174248460.db2.gz GAVIGOJVDPHZSG-UHFFFAOYSA-N 0 3 219.235 1.404 40 0 BDABHN COCCN(C)[C@H](CN)c1ccc(Cl)cc1 ZINC000041287764 174284179 /nfs/dbraw/zinc/28/41/79/174284179.db2.gz WKUQBDDWCPGCDB-GFCCVEGCSA-N 0 3 242.750 1.918 40 0 BDABHN COCCN1CCNC[C@@H]1c1ccccc1 ZINC000062610203 174312468 /nfs/dbraw/zinc/31/24/68/174312468.db2.gz VMVJJJQWCYNFFH-CYBMUJFWSA-N 0 3 220.316 1.279 40 0 BDABHN COCCNCc1ccc(CC(C)C)n1C ZINC000226020127 174336280 /nfs/dbraw/zinc/33/62/80/174336280.db2.gz NKUWXNYBJMCOHI-UHFFFAOYSA-N 0 3 224.348 1.960 40 0 BDABHN COc1cc([C@@H](CN)OC)c(OC)cc1C ZINC000037627743 175013737 /nfs/dbraw/zinc/01/37/37/175013737.db2.gz VTEIFHQUZWABDE-GFCCVEGCSA-N 0 3 225.288 1.658 40 0 BDABHN COc1ccc(F)c([C@@H]2NC(=O)CC[C@@H]2N)c1 ZINC000019551249 175126908 /nfs/dbraw/zinc/12/69/08/175126908.db2.gz GNRWIYIZHULJGO-JQWIXIFHSA-N 0 3 238.262 1.113 40 0 BDABHN COc1ccc2c(c1)[C@@]1(CCN1)CCO2 ZINC000306145817 175215516 /nfs/dbraw/zinc/21/55/16/175215516.db2.gz RGCQWYWRDFHAIY-GFCCVEGCSA-N 0 3 205.257 1.666 40 0 BDABHN COc1ccc2c(c1)c(=O)c1c(n2C)CCNC1 ZINC000072221277 175218064 /nfs/dbraw/zinc/21/80/64/175218064.db2.gz VEJBKSIVGPJNJV-UHFFFAOYSA-N 0 3 244.294 1.193 40 0 BDABHN C[C@@H]1CNC[C@H](C)N1C(=O)c1ccccc1 ZINC000001750992 177285973 /nfs/dbraw/zinc/28/59/73/177285973.db2.gz XAAAKCZAALLCJD-PHIMTYICSA-N 0 3 218.300 1.509 40 0 BDABHN Cc1noc(-c2cccc(OCC(=N)NO)c2)n1 ZINC000504239100 226340564 /nfs/dbraw/zinc/34/05/64/226340564.db2.gz VECJVYRRGNUGCM-UHFFFAOYSA-N 0 3 248.242 1.380 40 0 BDABHN CN1CCN(c2c(F)cccc2CN)CC1 ZINC000234361277 487796581 /nfs/dbraw/zinc/79/65/81/487796581.db2.gz XLQLQQNLIROZFJ-UHFFFAOYSA-N 0 3 223.295 1.036 40 0 BDABHN Cn1nc(N)cc1CN1CCCCCC1 ZINC000257877497 324200777 /nfs/dbraw/zinc/20/07/77/324200777.db2.gz GOCRGOFKOLJTJE-UHFFFAOYSA-N 0 3 208.309 1.378 40 0 BDABHN CC(C)(C)OC(=O)C[C@@H](N)c1ccncc1 ZINC000222707194 518798366 /nfs/dbraw/zinc/79/83/66/518798366.db2.gz VECWZGKIELOINM-SNVBAGLBSA-N 0 3 222.288 1.813 40 0 BDABHN COc1ccc2c(C)cc(N(C)N)nc2c1 ZINC000199547077 525496867 /nfs/dbraw/zinc/49/68/67/525496867.db2.gz PQVPJNDHXVNNIN-UHFFFAOYSA-N 0 3 217.272 1.862 40 0 BDABHN c1cnc(OCC[C@@H]2CCOC3(CNC3)C2)cn1 ZINC000253596987 526542219 /nfs/dbraw/zinc/54/22/19/526542219.db2.gz YVIVPVWIUQTZIR-LLVKDONJSA-N 0 3 249.314 1.014 40 0 BDABHN NC[C@@H](c1ccccn1)N1CCCCC1 ZINC000019399287 398191734 /nfs/dbraw/zinc/19/17/34/398191734.db2.gz QIRZLLAMECDOKM-LBPRGKRZSA-N 0 3 205.305 1.567 40 0 BDABHN Cc1cc(N)nc(NCCc2ccc(O)cc2)n1 ZINC000095117404 178109519 /nfs/dbraw/zinc/10/95/19/178109519.db2.gz HZYREGVNUYPAJG-UHFFFAOYSA-N 0 3 244.298 1.727 40 0 BDABHN Cc1cc([C@@H]2CCCCN2)nc2nccn21 ZINC000257237796 178240047 /nfs/dbraw/zinc/24/00/47/178240047.db2.gz HIFMSTIGOPJPIH-JTQLQIEISA-N 0 3 216.288 1.852 40 0 BDABHN NCc1ccc(Oc2ccccc2CO)nc1 ZINC000070453876 259314180 /nfs/dbraw/zinc/31/41/80/259314180.db2.gz AMYVEIFCZQPTGH-UHFFFAOYSA-N 0 3 230.267 1.825 40 0 BDABHN CCOC(=O)[C@H](N)C(C)(C)N1CCCCC1 ZINC000072210591 259317296 /nfs/dbraw/zinc/31/72/96/259317296.db2.gz FNWPDSVHYCORSE-JTQLQIEISA-N 0 3 228.336 1.141 40 0 BDABHN CN(C)CCOC(=O)[C@H](O)C1CCCCC1 ZINC000001669009 342707818 /nfs/dbraw/zinc/70/78/18/342707818.db2.gz JKMBHAQBJSWPIK-LLVKDONJSA-N 0 3 229.320 1.032 40 0 BDABHN Nc1c2ccccc2oc(=O)c1CN1CCCC1 ZINC000003850680 342738468 /nfs/dbraw/zinc/73/84/68/342738468.db2.gz DORGWZKWKJZLJH-UHFFFAOYSA-N 0 3 244.294 1.971 40 0 BDABHN CN1C(C)(C)CC(NS(C)(=O)=O)CC1(C)C ZINC000005482192 342764573 /nfs/dbraw/zinc/76/45/73/342764573.db2.gz NLUQOWVEEDSUNX-UHFFFAOYSA-N 0 3 248.392 1.187 40 0 BDABHN Cc1cc(N2CCN(C(C)C)CC2)ncc1CO ZINC000072223698 259321572 /nfs/dbraw/zinc/32/15/72/259321572.db2.gz XPCGOICVBQILRN-UHFFFAOYSA-N 0 3 249.358 1.413 40 0 BDABHN C=Cc1ccc(N2CCNCC2)nc1C ZINC000072224632 259321731 /nfs/dbraw/zinc/32/17/31/259321731.db2.gz XNXFGQIRJRNYSR-UHFFFAOYSA-N 0 3 203.289 1.443 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1cccs1 ZINC000217670925 398322632 /nfs/dbraw/zinc/32/26/32/398322632.db2.gz NSVKEPSAPPWVRX-IUCAKERBSA-N 0 3 225.313 1.566 40 0 BDABHN CN[C@@H](CO)c1ccc(OC(F)(F)F)cc1 ZINC000038121251 259344636 /nfs/dbraw/zinc/34/46/36/259344636.db2.gz UNYVLNYMQQMEHA-VIFPVBQESA-N 0 3 235.205 1.838 40 0 BDABHN CCN(Cc1ccccc1OC)C(=O)CN ZINC000076611188 343366660 /nfs/dbraw/zinc/36/66/60/343366660.db2.gz FUMOTNHUIFTBQN-UHFFFAOYSA-N 0 3 222.288 1.002 40 0 BDABHN CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)N ZINC000079420291 343400217 /nfs/dbraw/zinc/40/02/17/343400217.db2.gz LSJMMJCEGWNIGU-NSHDSACASA-N 0 3 220.316 1.691 40 0 BDABHN COC(CNC[C@H](C)C(=O)OC(C)(C)C)OC ZINC000047219076 343559082 /nfs/dbraw/zinc/55/90/82/343559082.db2.gz NPGBSFXUQKOYSB-VIFPVBQESA-N 0 3 247.335 1.173 40 0 BDABHN CCN1CCC(n2cccc(N)c2=O)CC1 ZINC000095097358 346968994 /nfs/dbraw/zinc/96/89/94/346968994.db2.gz NUIMEXUDMKLEKM-UHFFFAOYSA-N 0 3 221.304 1.087 40 0 BDABHN COC[C@@H]1CCCCN1C(=O)[C@@H]1CCCCN1 ZINC000395945390 343811184 /nfs/dbraw/zinc/81/11/84/343811184.db2.gz HMFJHULFPFXJEC-RYUDHWBXSA-N 0 3 240.347 1.156 40 0 BDABHN NCC(F)(CN)Cc1ccc(Cl)cc1 ZINC000585142303 344174843 /nfs/dbraw/zinc/17/48/43/344174843.db2.gz WEIPKQNHDNLYHY-UHFFFAOYSA-N 0 3 216.687 1.508 40 0 BDABHN Cc1cc([C@H]2CCCCN2C)c[nH]c1=O ZINC000072217972 344514069 /nfs/dbraw/zinc/51/40/69/344514069.db2.gz CEHJVFUALXIYEK-LLVKDONJSA-N 0 3 206.289 1.840 40 0 BDABHN c1ncn2c1CNC[C@@H](COc1cccnc1)C2 ZINC000306124465 538043282 /nfs/dbraw/zinc/04/32/82/538043282.db2.gz BQNIHKBWZGVAEJ-LLVKDONJSA-N 0 3 244.298 1.077 40 0 BDABHN CC(=O)N(C[C@@H]1CCCCN1CCO)C(C)C ZINC000079416519 188291938 /nfs/dbraw/zinc/29/19/38/188291938.db2.gz YHATVSHLKLEILE-ZDUSSCGKSA-N 0 3 242.363 1.090 40 0 BDABHN CC(C)N(C(=O)[C@H](C)N)[C@H](C)c1ccccn1 ZINC000079421820 188292026 /nfs/dbraw/zinc/29/20/26/188292026.db2.gz RIGKYCULGKAMPQ-WDEREUQCSA-N 0 3 235.331 1.727 40 0 BDABHN CC(C)N(C(=O)CN)[C@@H](C)c1ccccn1 ZINC000079421795 188292141 /nfs/dbraw/zinc/29/21/41/188292141.db2.gz KGHHYZITXYEQKX-JTQLQIEISA-N 0 3 221.304 1.338 40 0 BDABHN C=Cn1cc(CN2CCC[C@@H](CO)C2)c(C)n1 ZINC000072397826 188306670 /nfs/dbraw/zinc/30/66/70/188306670.db2.gz ANTCZZJIITYNDD-GFCCVEGCSA-N 0 3 235.331 1.496 40 0 BDABHN COc1ccccc1NC(=O)[C@@H]1CCCN(C)C1 ZINC000082325708 188312624 /nfs/dbraw/zinc/31/26/24/188312624.db2.gz OPMVFKFQZWUDQY-LLVKDONJSA-N 0 3 248.326 1.976 40 0 BDABHN CNC(=O)c1cccc([C@@H]2CCCN2C(C)C)n1 ZINC000257309634 188370331 /nfs/dbraw/zinc/37/03/31/188370331.db2.gz UBSYWXVMNBXDHU-ZDUSSCGKSA-N 0 3 247.342 1.987 40 0 BDABHN NC(=O)C1(NCc2ccncc2)CCCCC1 ZINC000096102456 181215315 /nfs/dbraw/zinc/21/53/15/181215315.db2.gz VWDGAJBVXITZRX-UHFFFAOYSA-N 0 3 233.315 1.359 40 0 BDABHN CSCC[C@H](N)C(=O)N1CCCCCC1 ZINC000040457869 358670810 /nfs/dbraw/zinc/67/08/10/358670810.db2.gz UTJVLMZRCMMAHI-JTQLQIEISA-N 0 3 230.377 1.469 40 0 BDABHN NC(CO)(c1ccccc1)c1ccccc1 ZINC000001600926 181322602 /nfs/dbraw/zinc/32/26/02/181322602.db2.gz XDPKQBFYLNZTHZ-UHFFFAOYSA-N 0 3 213.280 1.881 40 0 BDABHN C[C@@H](c1ccccc1)n1cncc1CN ZINC000075126454 370089909 /nfs/dbraw/zinc/08/99/09/370089909.db2.gz NTMGAJMPNOYSEM-JTQLQIEISA-N 0 3 201.273 1.951 40 0 BDABHN O=C(CNC1CC1)Nc1cccc(F)c1 ZINC000019269790 371129157 /nfs/dbraw/zinc/12/91/57/371129157.db2.gz MPKDNCNKPAFQAR-UHFFFAOYSA-N 0 3 208.236 1.516 40 0 BDABHN OCCOC1CCN(Cc2ccccc2)CC1 ZINC000059711729 183083136 /nfs/dbraw/zinc/08/31/36/183083136.db2.gz HPDHYAAFSGEZLK-UHFFFAOYSA-N 0 3 235.327 1.660 40 0 BDABHN OCC[C@@H]1CNCc2cccc(Cl)c21 ZINC000095884231 183094314 /nfs/dbraw/zinc/09/43/14/183094314.db2.gz WCMPXYYISLKSAY-SECBINFHSA-N 0 3 211.692 1.909 40 0 BDABHN c1nc([C@@H]2CCCN2)n(-c2ccccc2)n1 ZINC000096524326 183387295 /nfs/dbraw/zinc/38/72/95/183387295.db2.gz JVQYLWYXJOZZLY-NSHDSACASA-N 0 3 214.272 1.692 40 0 BDABHN CCCNCc1cc(C(F)(F)F)n(C)n1 ZINC000256055133 169265619 /nfs/dbraw/zinc/26/56/19/169265619.db2.gz ZIKKUVBMLASCKV-UHFFFAOYSA-N 0 3 221.226 1.939 40 0 BDABHN CCN(CCO)Cc1ccc(OC)cc1 ZINC000070125042 383863617 /nfs/dbraw/zinc/86/36/17/383863617.db2.gz IBWAKXPJJFIQFZ-UHFFFAOYSA-N 0 3 209.289 1.509 40 0 BDABHN CC(C)[C@H](N)C(=O)N[C@H](C)c1ccccn1 ZINC000035694973 383872102 /nfs/dbraw/zinc/87/21/02/383872102.db2.gz HKXMBRHRQZSLDA-KOLCDFICSA-N 0 3 221.304 1.242 40 0 BDABHN NCCS(=O)(=O)Cc1cccc(Cl)c1 ZINC000036720668 383906974 /nfs/dbraw/zinc/90/69/74/383906974.db2.gz POTCPDFTTSFCML-UHFFFAOYSA-N 0 3 233.720 1.214 40 0 BDABHN NCc1n[nH]c2ccc(Br)cc21 ZINC000036533260 383903145 /nfs/dbraw/zinc/90/31/45/383903145.db2.gz UMXFIKCLHAXJFN-UHFFFAOYSA-N 0 3 226.077 1.784 40 0 BDABHN NCc1[nH]nc2ccc(Br)cc21 ZINC000036533260 383903146 /nfs/dbraw/zinc/90/31/46/383903146.db2.gz UMXFIKCLHAXJFN-UHFFFAOYSA-N 0 3 226.077 1.784 40 0 BDABHN CN1CCC(C(=O)Nc2ccccc2)CC1 ZINC000067766229 384020574 /nfs/dbraw/zinc/02/05/74/384020574.db2.gz CZZZAQIBVXXNRC-UHFFFAOYSA-N 0 3 218.300 1.967 40 0 BDABHN NC[C@@H]1CC(c2cccc(Cl)c2)=NO1 ZINC000069978429 384070653 /nfs/dbraw/zinc/07/06/53/384070653.db2.gz GFUSKDVOLQNUOY-VIFPVBQESA-N 0 3 210.664 1.792 40 0 BDABHN CCn1c(=O)c2cnccc2nc1[C@@H]1CCCN1 ZINC000242548608 384131559 /nfs/dbraw/zinc/13/15/59/384131559.db2.gz LOZDEDFSSVYBQA-NSHDSACASA-N 0 3 244.298 1.236 40 0 BDABHN Nc1nc(C2C[NH+](C3CCCC3)C2)cc(=O)[n-]1 ZINC000072348424 384210609 /nfs/dbraw/zinc/21/06/09/384210609.db2.gz BIWZUKFUELXBSF-UHFFFAOYSA-N 0 3 234.303 1.106 40 0 BDABHN Cc1ccc(C[C@@H]2CCCN(CCO)C2)nc1 ZINC000072381360 384216879 /nfs/dbraw/zinc/21/68/79/384216879.db2.gz JYZRDLACBYNHKP-ZDUSSCGKSA-N 0 3 234.343 1.637 40 0 BDABHN Cc1cc(CCC(N)=O)cc([C@H]2CCCN2C)n1 ZINC000072382829 384219585 /nfs/dbraw/zinc/21/95/85/384219585.db2.gz HTHFSNMDEZNMCC-CYBMUJFWSA-N 0 3 247.342 1.575 40 0 BDABHN CC(C)CCNC(=O)CC1CCN(C)CC1 ZINC000074920972 384310771 /nfs/dbraw/zinc/31/07/71/384310771.db2.gz HVIVNAFOVSRLQT-UHFFFAOYSA-N 0 3 226.364 1.881 40 0 BDABHN CN(Cc1ccccc1)C(=O)C1CCN(C)CC1 ZINC000074707322 384300924 /nfs/dbraw/zinc/30/09/24/384300924.db2.gz BBJLZARLWSQLAW-UHFFFAOYSA-N 0 3 246.354 1.987 40 0 BDABHN CC(C)C(=O)N1CC[C@@]2(CCN2CC2CC2)C1 ZINC000096228669 384447281 /nfs/dbraw/zinc/44/72/81/384447281.db2.gz QRXWRNDYILCRHC-CQSZACIVSA-N 0 3 236.359 1.729 40 0 BDABHN O=C1NCCC12CCN(Cc1ccncc1)CC2 ZINC000096046695 384427553 /nfs/dbraw/zinc/42/75/53/384427553.db2.gz FKWNBXWVCUPUPL-UHFFFAOYSA-N 0 3 245.326 1.184 40 0 BDABHN CCS(=O)(=O)c1cc(CN)ccc1C ZINC000082642207 384516020 /nfs/dbraw/zinc/51/60/20/384516020.db2.gz WZXGLPMGWAUROS-UHFFFAOYSA-N 0 3 213.302 1.247 40 0 BDABHN CCOC[C@H]1CNCc2cnn(CC3CC3)c21 ZINC000306133986 384667524 /nfs/dbraw/zinc/66/75/24/384667524.db2.gz NBARMUVXRGVIQG-GFCCVEGCSA-N 0 3 235.331 1.516 40 0 BDABHN NC[C@H](c1cccc(F)c1)N1CCCC1 ZINC000019259835 384660597 /nfs/dbraw/zinc/66/05/97/384660597.db2.gz GDHHNWNPIHRNHF-GFCCVEGCSA-N 0 3 208.280 1.921 40 0 BDABHN COc1c(C)cccc1CNC[C@@H](C)O ZINC000095094818 384960210 /nfs/dbraw/zinc/96/02/10/384960210.db2.gz CYJXVHPTBNTPIN-SNVBAGLBSA-N 0 3 209.289 1.474 40 0 BDABHN CCc1cc(N)ccc1N1CCN(CC)CC1 ZINC000226315987 384971977 /nfs/dbraw/zinc/97/19/77/384971977.db2.gz ZUBYZXXCDCRGOI-UHFFFAOYSA-N 0 3 233.359 1.973 40 0 BDABHN COc1ccc(C[C@@H]2CNCCO2)cc1Cl ZINC000071550879 384973139 /nfs/dbraw/zinc/97/31/39/384973139.db2.gz MBNHCKQHQGQIOP-SNVBAGLBSA-N 0 3 241.718 1.880 40 0 BDABHN CN(C)c1ccc([C@@H]2CCCN2C)cn1 ZINC000072212582 385076659 /nfs/dbraw/zinc/07/66/59/385076659.db2.gz GTLAIPDLSVFKSX-NSHDSACASA-N 0 3 205.305 1.914 40 0 BDABHN Cc1nc([C@H](N)c2ccc(Cl)cc2)n[nH]1 ZINC000095533926 385034960 /nfs/dbraw/zinc/03/49/60/385034960.db2.gz FVCBOYUCIYRIPQ-SECBINFHSA-N 0 3 222.679 1.815 40 0 BDABHN c1c(C2CC2)nc(C2CC2)nc1N1CCNCC1 ZINC000096516924 385256243 /nfs/dbraw/zinc/25/62/43/385256243.db2.gz ULLGTRXHLVLOQJ-UHFFFAOYSA-N 0 3 244.342 1.641 40 0 BDABHN C[C@@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 ZINC000096510451 385250454 /nfs/dbraw/zinc/25/04/54/385250454.db2.gz YISAOXAMHVGUAR-SCSAIBSYSA-N 0 3 230.193 1.996 40 0 BDABHN C[C@@H]([NH3+])c1nc2cc(C(F)(F)F)cnc2[n-]1 ZINC000096510451 385250463 /nfs/dbraw/zinc/25/04/63/385250463.db2.gz YISAOXAMHVGUAR-SCSAIBSYSA-N 0 3 230.193 1.996 40 0 BDABHN CCS(=O)(=O)[C@@H](C)[C@@H](N)C(C)(C)C ZINC000096524853 385277974 /nfs/dbraw/zinc/27/79/74/385277974.db2.gz HJMQQCDHLRTZNJ-JGVFFNPUSA-N 0 3 207.339 1.183 40 0 BDABHN c1cnc(OCC[C@H]2CCOC3(CNC3)C2)cn1 ZINC000253596988 385686770 /nfs/dbraw/zinc/68/67/70/385686770.db2.gz YVIVPVWIUQTZIR-NSHDSACASA-N 0 3 249.314 1.014 40 0 BDABHN Cc1nc(-c2cc[nH]n2)cc([C@H]2CCCN2C)n1 ZINC000257288264 385761894 /nfs/dbraw/zinc/76/18/94/385761894.db2.gz PTOIGZNPTUKUIA-CYBMUJFWSA-N 0 3 243.314 1.942 40 0 BDABHN CC[C@H](CO)NCc1cnc(NC(C)C)nc1 ZINC000062717608 385724722 /nfs/dbraw/zinc/72/47/22/385724722.db2.gz ASLWCEZKHYEHDK-LLVKDONJSA-N 0 3 238.335 1.157 40 0 BDABHN COc1ccc([C@H]2CC(CN)=NO2)cc1 ZINC000222550758 386051398 /nfs/dbraw/zinc/05/13/98/386051398.db2.gz WWVNAPGWSDIAQC-LLVKDONJSA-N 0 3 206.245 1.471 40 0 BDABHN c1cncc(COC[C@@H]2CC[C@H]3NCCO[C@H]32)c1 ZINC000247846113 386734005 /nfs/dbraw/zinc/73/40/05/386734005.db2.gz MSMJEAVQQBLCMH-MJBXVCDLSA-N 0 3 248.326 1.365 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1ccccc1F ZINC000011958378 387004282 /nfs/dbraw/zinc/00/42/82/387004282.db2.gz TXXGVPZMURJKPO-NSHDSACASA-N 0 3 224.279 1.425 40 0 BDABHN CC[C@H](C)n1nccc1CNCCN(C)C ZINC000256050187 387858803 /nfs/dbraw/zinc/85/88/03/387858803.db2.gz DBQVUVNYEYSQCC-NSHDSACASA-N 0 3 224.352 1.505 40 0 BDABHN FC(F)Cn1cc(CNC[C@@H]2CCCO2)cn1 ZINC000256051051 387858951 /nfs/dbraw/zinc/85/89/51/387858951.db2.gz HMXAOGUWRILFQB-JTQLQIEISA-N 0 3 245.273 1.417 40 0 BDABHN Cc1c(CNCCCCO)cnn1CC(F)F ZINC000256051023 387859293 /nfs/dbraw/zinc/85/92/93/387859293.db2.gz HKHXRKURGDLBQV-UHFFFAOYSA-N 0 3 247.289 1.319 40 0 BDABHN CC(C)Cn1cc(CNC[C@@H]2CCCO2)cn1 ZINC000256052129 387860770 /nfs/dbraw/zinc/86/07/70/387860770.db2.gz MACOTNLGSMQPIJ-ZDUSSCGKSA-N 0 3 237.347 1.808 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1cccc(N)c1 ZINC000217668813 387989793 /nfs/dbraw/zinc/98/97/93/387989793.db2.gz QOISGXDCUJFTKH-VXGBXAGGSA-N 0 3 234.299 1.087 40 0 BDABHN CC(C)n1nccc1NC(=O)[C@@H]1CCCCN1 ZINC000132317003 388358708 /nfs/dbraw/zinc/35/87/08/388358708.db2.gz OWRBVGMMCTXGCW-JTQLQIEISA-N 0 3 236.319 1.545 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(F)c1 ZINC000242648716 388400168 /nfs/dbraw/zinc/40/01/68/388400168.db2.gz RECSJVDZPUFSAZ-NWDGAFQWSA-N 0 3 237.274 1.644 40 0 BDABHN Clc1ccc(C[C@H]2COCCN2)cc1 ZINC000071518373 388444472 /nfs/dbraw/zinc/44/44/72/388444472.db2.gz OYBVODNMGYFPHN-NSHDSACASA-N 0 3 211.692 1.871 40 0 BDABHN N[C@H](CN1CCSCC1)c1ccccc1 ZINC000020257448 388760169 /nfs/dbraw/zinc/76/01/69/388760169.db2.gz NPGXXAJBEZQHPB-GFCCVEGCSA-N 0 3 222.357 1.735 40 0 BDABHN COc1ccc([C@H](N)c2n[nH]c(C)n2)cc1 ZINC000095533643 388776817 /nfs/dbraw/zinc/77/68/17/388776817.db2.gz TZTMQUZNWYDLJD-JTQLQIEISA-N 0 3 218.260 1.170 40 0 BDABHN CCOc1ccc([C@H](N)c2nnc[nH]2)cc1OC ZINC000095534270 388780043 /nfs/dbraw/zinc/78/00/43/388780043.db2.gz HKOCOCGWZWDISA-NSHDSACASA-N 0 3 248.286 1.260 40 0 BDABHN C[C@H]1CN(c2ncccc2Cl)CCN1 ZINC000016697469 132323368 /nfs/dbraw/zinc/32/33/68/132323368.db2.gz ZIHUFGHPYQTYIP-QMMMGPOBSA-N 0 3 211.696 1.533 40 0 BDABHN CC1CCN(c2ncc3c(n2)CCNC3)CC1 ZINC000021523052 132332091 /nfs/dbraw/zinc/33/20/91/132332091.db2.gz CJUHRJKSDYFEMA-UHFFFAOYSA-N 0 3 232.331 1.359 40 0 BDABHN CN(C)c1nc(C(F)(F)F)c(CN)s1 ZINC000216615962 397942053 /nfs/dbraw/zinc/94/20/53/397942053.db2.gz BVGCLWOSMVTYQD-UHFFFAOYSA-N 0 3 225.239 1.687 40 0 BDABHN CC(C)NC(=O)C[C@H](N)c1ccccc1 ZINC000019488741 167064639 /nfs/dbraw/zinc/06/46/39/167064639.db2.gz DNFMVEOKVINWDT-NSHDSACASA-N 0 3 206.289 1.601 40 0 BDABHN COC(=O)[C@H]1CCCN1c1ccccc1CN ZINC000026896328 411291323 /nfs/dbraw/zinc/29/13/23/411291323.db2.gz VIVKLDMTZODPPY-GFCCVEGCSA-N 0 3 234.299 1.287 40 0 BDABHN CCOC(=O)c1cc(CN)cnc1C(F)(F)F ZINC000096529553 170291533 /nfs/dbraw/zinc/29/15/33/170291533.db2.gz RKNFEWFEJOQOKG-UHFFFAOYSA-N 0 3 248.204 1.736 40 0 BDABHN CC[C@H](C)[C@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510445 171397612 /nfs/dbraw/zinc/39/76/12/171397612.db2.gz JQTFBPXJFVGEPQ-XVKPBYJWSA-N 0 3 232.287 1.776 40 0 BDABHN CCc1nc([C@@H](N)c2ccccc2)n[nH]1 ZINC000048630909 172005054 /nfs/dbraw/zinc/00/50/54/172005054.db2.gz STMPUBBWSIQIRZ-JTQLQIEISA-N 0 3 202.261 1.415 40 0 BDABHN CCc1nnc(NC(=O)[C@H](N)C(C)C)s1 ZINC000218821368 172059426 /nfs/dbraw/zinc/05/94/26/172059426.db2.gz OYYXBFJDBGRJFO-SSDOTTSWSA-N 0 3 228.321 1.022 40 0 BDABHN CCn1cc(CN2CCC[C@@H](CO)C2)c(C)n1 ZINC000013568217 172164711 /nfs/dbraw/zinc/16/47/11/172164711.db2.gz PNEFHKBZMBIJTF-GFCCVEGCSA-N 0 3 237.347 1.416 40 0 BDABHN CCn1nc(C)c(CNCC2CC2)c1F ZINC000256053637 172245599 /nfs/dbraw/zinc/24/55/99/172245599.db2.gz SFGBSNNBSKYWHS-UHFFFAOYSA-N 0 3 211.284 1.850 40 0 BDABHN CCn1ncc2c1CNC[C@@H]2COCC1CC1 ZINC000306134691 172256250 /nfs/dbraw/zinc/25/62/50/172256250.db2.gz NVJRSGNOUNFONO-LLVKDONJSA-N 0 3 235.331 1.516 40 0 BDABHN CN(C)c1nccnc1C1CCN(C)CC1 ZINC000072381274 173001903 /nfs/dbraw/zinc/00/19/03/173001903.db2.gz PQFCTIYTFVYFTQ-UHFFFAOYSA-N 0 3 220.320 1.352 40 0 BDABHN CN1CC[C@]2(C1)C[C@H](Nc1ncccn1)CCO2 ZINC000096209221 173141347 /nfs/dbraw/zinc/14/13/47/173141347.db2.gz YMGJLGHMHCISLV-DGCLKSJQSA-N 0 3 248.330 1.142 40 0 BDABHN CNCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019474483 173334162 /nfs/dbraw/zinc/33/41/62/173334162.db2.gz SBRXQLFKSNBIGX-UHFFFAOYSA-N 0 3 232.205 1.863 40 0 BDABHN CNCc1cc(-c2cnn(C)c2C)no1 ZINC000035655522 173385601 /nfs/dbraw/zinc/38/56/01/173385601.db2.gz FZNVZQRDTRADLA-UHFFFAOYSA-N 0 3 206.249 1.103 40 0 BDABHN COc1cccc(C2=NO[C@@H](CN)C2)c1 ZINC000069978248 175249184 /nfs/dbraw/zinc/24/91/84/175249184.db2.gz VCPHYLSDEUZPGZ-SNVBAGLBSA-N 0 3 206.245 1.147 40 0 BDABHN COc1cccc(CN(C(=O)CN)C(C)C)c1 ZINC000032090040 175253688 /nfs/dbraw/zinc/25/36/88/175253688.db2.gz JSGAWFLZBHFMAZ-UHFFFAOYSA-N 0 3 236.315 1.391 40 0 BDABHN COc1ccccc1-c1cc(CN)[nH]n1 ZINC000020270454 175309024 /nfs/dbraw/zinc/30/90/24/175309024.db2.gz KLPUZLUHDDGWMD-UHFFFAOYSA-N 0 3 203.245 1.544 40 0 BDABHN COc1ccccc1-c1cnc(N)n1C ZINC000199791874 175310080 /nfs/dbraw/zinc/31/00/80/175310080.db2.gz IKVFPJGHBTWJAR-UHFFFAOYSA-N 0 3 203.245 1.678 40 0 BDABHN COc1ccccc1-c1n[nH]c([C@H](C)N)n1 ZINC000082510290 175310794 /nfs/dbraw/zinc/31/07/94/175310794.db2.gz AYTGYOATPQRWHS-ZETCQYMHSA-N 0 3 218.260 1.500 40 0 BDABHN C[C@@H](c1cccc(Cl)c1)N(C)C(=O)CN ZINC000038101359 176016619 /nfs/dbraw/zinc/01/66/19/176016619.db2.gz PFRAPOXSOCWRRO-QMMMGPOBSA-N 0 3 226.707 1.818 40 0 BDABHN C[C@@H](c1ccccn1)N1CCC[C@@H](O)C1 ZINC000095089039 176027471 /nfs/dbraw/zinc/02/74/71/176027471.db2.gz IKDJNGOSFJDSOY-WDEREUQCSA-N 0 3 206.289 1.599 40 0 BDABHN C[C@@H](c1ccccn1)N1CCC[C@H](CO)C1 ZINC000072203953 176027869 /nfs/dbraw/zinc/02/78/69/176027869.db2.gz CCCKFMGXAZWYAU-RYUDHWBXSA-N 0 3 220.316 1.847 40 0 BDABHN C[C@H]1C[C@@H](N)c2ccccc2S1(=O)=O ZINC000035752101 177327331 /nfs/dbraw/zinc/32/73/31/177327331.db2.gz ZGKBUKWATUFQGG-IONNQARKSA-N 0 3 211.286 1.252 40 0 BDABHN COCCn1cc([C@H]2CCCCN2)cn1 ZINC000225775403 522114751 /nfs/dbraw/zinc/11/47/51/522114751.db2.gz QMKPZQRZHQXWAM-LLVKDONJSA-N 0 3 209.293 1.344 40 0 BDABHN Cn1cc(Cc2ccc(F)cc2)nc1N ZINC000199550947 527235819 /nfs/dbraw/zinc/23/58/19/527235819.db2.gz RCXPEMZDWBACPI-UHFFFAOYSA-N 0 3 205.236 1.732 40 0 BDABHN Cc1cc(F)ccc1CN1CC[C@@H](O)C1 ZINC000038538938 178086194 /nfs/dbraw/zinc/08/61/94/178086194.db2.gz DSAWDXREQMUHEF-GFCCVEGCSA-N 0 3 209.264 1.701 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1cccc(F)c1 ZINC000242648718 259325943 /nfs/dbraw/zinc/32/59/43/259325943.db2.gz RECSJVDZPUFSAZ-RYUDHWBXSA-N 0 3 237.274 1.644 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@@H]1c1ccc(N)cc1 ZINC000217668999 398322814 /nfs/dbraw/zinc/32/28/14/398322814.db2.gz JSOMRGBZMHYPNK-VXGBXAGGSA-N 0 3 234.299 1.087 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(N)cc1 ZINC000217669071 398322962 /nfs/dbraw/zinc/32/29/62/398322962.db2.gz JSOMRGBZMHYPNK-NEPJUHHUSA-N 0 3 234.299 1.087 40 0 BDABHN CCCCOC[C@H](O)CNCc1ccccc1 ZINC000026897765 343110560 /nfs/dbraw/zinc/11/05/60/343110560.db2.gz DPZSYOLTDCJNES-CQSZACIVSA-N 0 3 237.343 1.954 40 0 BDABHN CC[C@H]1SC2(CCN(C)CC2)NC1=O ZINC000034617971 343276270 /nfs/dbraw/zinc/27/62/70/343276270.db2.gz PHOZOHFUXHPOCK-MRVPVSSYSA-N 0 3 214.334 1.050 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1ccncc1 ZINC000036776824 343304869 /nfs/dbraw/zinc/30/48/69/343304869.db2.gz GXGJSYCXSBBDBI-NSHDSACASA-N 0 3 221.304 1.023 40 0 BDABHN NCC(F)(CN)C/C=C/c1ccccc1 ZINC000585142206 343876633 /nfs/dbraw/zinc/87/66/33/343876633.db2.gz KLNPACACUWYCRK-QPJJXVBHSA-N 0 3 208.280 1.716 40 0 BDABHN Cc1cccc(-c2ccc(=O)n(CCN)n2)c1 ZINC000575622312 343869167 /nfs/dbraw/zinc/86/91/67/343869167.db2.gz HYXHLMHJEXQCEU-UHFFFAOYSA-N 0 3 229.283 1.177 40 0 BDABHN Nc1n[nH]c2nc([C@@H]3CCCCN3)ccc12 ZINC000019695517 347031908 /nfs/dbraw/zinc/03/19/08/347031908.db2.gz KMKAFWCFIQMFMT-QMMMGPOBSA-N 0 3 217.276 1.355 40 0 BDABHN NCc1cncn1Cc1ccc(F)c(F)c1 ZINC000085198033 344507571 /nfs/dbraw/zinc/50/75/71/344507571.db2.gz WTWFDCHYTXSEDD-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN Cc1cccc(OC[C@H]2CNCCO2)c1 ZINC000011587388 179172160 /nfs/dbraw/zinc/17/21/60/179172160.db2.gz URNKPKSMPXZPEE-GFCCVEGCSA-N 0 3 207.273 1.362 40 0 BDABHN CN1CC[C@@H](c2n[nH]cc2-c2ccnc(N)c2)C1 ZINC000205677856 348572441 /nfs/dbraw/zinc/57/24/41/348572441.db2.gz KVXWJNJPCRJQMX-SNVBAGLBSA-N 0 3 243.314 1.473 40 0 BDABHN Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1C ZINC000042573138 180009671 /nfs/dbraw/zinc/00/96/71/180009671.db2.gz VFKRTIYLLFYGGJ-QMMMGPOBSA-N 0 3 227.333 1.682 40 0 BDABHN Cn1c(N)ncc1-c1ccc2c(c1)OCO2 ZINC000000873793 350346938 /nfs/dbraw/zinc/34/69/38/350346938.db2.gz IFFMVHLRENHEPF-UHFFFAOYSA-N 0 3 217.228 1.398 40 0 BDABHN CC1(C)N=C(Nc2ccc(F)cc2)NC(=N)N1 ZINC000000203677 188272162 /nfs/dbraw/zinc/27/21/62/188272162.db2.gz CNDSGGROBRBCIB-UHFFFAOYSA-N 0 3 235.266 1.248 40 0 BDABHN CC(C)N(Cc1ccccc1F)C(=O)[C@H](C)N ZINC000079420557 188291848 /nfs/dbraw/zinc/29/18/48/188291848.db2.gz ZJTTZUWRNWUGAI-JTQLQIEISA-N 0 3 238.306 1.910 40 0 BDABHN CC(C)N1CCC[C@@H]1c1cc(CCO)n[nH]1 ZINC000072381385 188306518 /nfs/dbraw/zinc/30/65/18/188306518.db2.gz DUMIXPHNIFSMHB-GFCCVEGCSA-N 0 3 223.320 1.490 40 0 BDABHN CC(C)[C@H](N)c1nc(-c2cccnc2)n[nH]1 ZINC000095534724 188320192 /nfs/dbraw/zinc/32/01/92/188320192.db2.gz ZGGIALRZKSIUOT-VIFPVBQESA-N 0 3 217.276 1.523 40 0 BDABHN N[C@@H](CO)c1cc(Br)cs1 ZINC000041678727 358333880 /nfs/dbraw/zinc/33/38/80/358333880.db2.gz YEKUOYPMPXADTL-YFKPBYRVSA-N 0 3 222.107 1.503 40 0 BDABHN NCC(=O)N(Cc1cccc(F)c1)C1CC1 ZINC000037807690 181347716 /nfs/dbraw/zinc/34/77/16/181347716.db2.gz QTDIFKLFXIWRHJ-UHFFFAOYSA-N 0 3 222.263 1.275 40 0 BDABHN CN1CCC[C@H](CO)[C@H]1c1cccnc1 ZINC000110754798 369975605 /nfs/dbraw/zinc/97/56/05/369975605.db2.gz PEGYGTJMLPKERQ-VXGBXAGGSA-N 0 3 206.289 1.457 40 0 BDABHN C[C@](O)(c1cnccc1N)C(F)(F)F ZINC000256054397 370638020 /nfs/dbraw/zinc/63/80/20/370638020.db2.gz WCGHONGFMNNUJP-ZETCQYMHSA-N 0 3 206.167 1.434 40 0 BDABHN OCCN(Cc1ccc2c(c1)OCCO2)C1CC1 ZINC000079421386 183069311 /nfs/dbraw/zinc/06/93/11/183069311.db2.gz WOIVAJKXFXGULF-UHFFFAOYSA-N 0 3 249.310 1.415 40 0 BDABHN OCCc1cc([C@H]2CCCCN2CC2CC2)[nH]n1 ZINC000072350803 183100688 /nfs/dbraw/zinc/10/06/88/183100688.db2.gz BAHHTGTZNWCQQT-CQSZACIVSA-N 0 3 249.358 1.882 40 0 BDABHN CCCN(CCC)Cc1cc(N)n(C)n1 ZINC000058083907 169149066 /nfs/dbraw/zinc/14/90/66/169149066.db2.gz FCCBWNMWIGNWOM-UHFFFAOYSA-N 0 3 210.325 1.624 40 0 BDABHN O=c1cc([C@@H]2CCCCN2)nc2[nH]ccn21 ZINC000257259886 183261276 /nfs/dbraw/zinc/26/12/76/183261276.db2.gz LAMXYRHUWSLAQD-QMMMGPOBSA-N 0 3 218.260 1.250 40 0 BDABHN c1cc(-c2n[n-]c([C@H]3CCC[NH2+]3)n2)ccn1 ZINC000012114037 183330319 /nfs/dbraw/zinc/33/03/19/183330319.db2.gz NNOPUXKJLMFDAQ-SECBINFHSA-N 0 3 215.260 1.291 40 0 BDABHN c1ccc(CCNCc2ccccn2)nc1 ZINC000013281552 183393157 /nfs/dbraw/zinc/39/31/57/183393157.db2.gz GNAHOLRYNAIPHY-UHFFFAOYSA-N 0 3 213.284 1.809 40 0 BDABHN CCCNCc1cn(C)nc1C(F)(F)F ZINC000256053359 169268757 /nfs/dbraw/zinc/26/87/57/169268757.db2.gz RDHIARSEPLDUPS-UHFFFAOYSA-N 0 3 221.226 1.939 40 0 BDABHN C[C@@H]1Cc2ccc(OCCN(C)C)cc2[C@H]1O ZINC000001668189 383919060 /nfs/dbraw/zinc/91/90/60/383919060.db2.gz CEOBYMIETDTWSK-YGRLFVJLSA-N 0 3 235.327 1.853 40 0 BDABHN CN[C@@H](CO)c1ccc(C(F)(F)F)cc1 ZINC000038121261 383975731 /nfs/dbraw/zinc/97/57/31/383975731.db2.gz XMIUEEBDEWNEOF-VIFPVBQESA-N 0 3 219.206 1.958 40 0 BDABHN NC[C@@H](N)c1c(Cl)cccc1Cl ZINC000035677011 384088612 /nfs/dbraw/zinc/08/86/12/384088612.db2.gz RZAHNHAAWBMEIF-SSDOTTSWSA-N 0 3 205.088 1.952 40 0 BDABHN NC[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000069978242 384069868 /nfs/dbraw/zinc/06/98/68/384069868.db2.gz LWOGDFBJRHHJTN-SECBINFHSA-N 0 3 210.664 1.792 40 0 BDABHN CC(C)N(C)C[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000079419752 384142513 /nfs/dbraw/zinc/14/25/13/384142513.db2.gz BWKSUZHXOCUDIW-LLVKDONJSA-N 0 3 228.336 1.123 40 0 BDABHN CC(C)N(C)C[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079419752 384142516 /nfs/dbraw/zinc/14/25/16/384142516.db2.gz BWKSUZHXOCUDIW-LLVKDONJSA-N 0 3 228.336 1.123 40 0 BDABHN Cn1c2ccc(Cl)cc2c(=O)c2c1CCNC2 ZINC000072221276 384200628 /nfs/dbraw/zinc/20/06/28/384200628.db2.gz GDDJTJRACPCIMH-UHFFFAOYSA-N 0 3 248.713 1.838 40 0 BDABHN CNc1cc(C)nc([C@H]2CCCN(C)C2)n1 ZINC000072381299 384217326 /nfs/dbraw/zinc/21/73/26/384217326.db2.gz UYCZSBKJDIJBHQ-JTQLQIEISA-N 0 3 220.320 1.636 40 0 BDABHN NCc1ccc(Br)c(Cl)n1 ZINC000095630935 384384988 /nfs/dbraw/zinc/38/49/88/384384988.db2.gz KPZURHJJIQHLIT-UHFFFAOYSA-N 0 3 221.485 1.956 40 0 BDABHN Fc1ccc(CN2C[C@H]3COC[C@@H]3C2)cc1 ZINC000096054905 384428641 /nfs/dbraw/zinc/42/86/41/384428641.db2.gz LDJGRYCIZOHOAG-RYUDHWBXSA-N 0 3 221.275 1.904 40 0 BDABHN O=C1CC[C@]2(CCCN(Cc3ccco3)CC2)N1 ZINC000096047435 384429263 /nfs/dbraw/zinc/42/92/63/384429263.db2.gz XXQFJNGEJZPGJL-AWEZNQCLSA-N 0 3 248.326 1.914 40 0 BDABHN Cc1ccc(OC(C)C)c(CNCCO)c1 ZINC000095094929 384962774 /nfs/dbraw/zinc/96/27/74/384962774.db2.gz JWDAXRKOKSYSCC-UHFFFAOYSA-N 0 3 223.316 1.864 40 0 BDABHN CCC(=O)c1cnc(N2CCNCC2)cc1C ZINC000072223573 385113716 /nfs/dbraw/zinc/11/37/16/385113716.db2.gz AMSOKUAITVDVLQ-UHFFFAOYSA-N 0 3 233.315 1.392 40 0 BDABHN NCc1ccc(I)nc1 ZINC000072225924 385125725 /nfs/dbraw/zinc/12/57/25/385125725.db2.gz GJLUJVBIKCHHEH-UHFFFAOYSA-N 0 3 234.040 1.145 40 0 BDABHN COC(=O)[C@@]12CC1C(=O)c1ccccc1O2 ZINC000085392914 385158760 /nfs/dbraw/zinc/15/87/60/385158760.db2.gz STIRRQJFADLRRK-PRHODGIISA-N 0 3 218.208 1.193 40 0 BDABHN Cc1nc(C2CC2)nc(N2CCNCC2)c1C ZINC000096516925 385256719 /nfs/dbraw/zinc/25/67/19/385256719.db2.gz QVADOAHQEHJZTD-UHFFFAOYSA-N 0 3 232.331 1.380 40 0 BDABHN CC[C@@H](C)[C@@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510446 385249435 /nfs/dbraw/zinc/24/94/35/385249435.db2.gz JQTFBPXJFVGEPQ-GMSGAONNSA-N 0 3 232.287 1.776 40 0 BDABHN c1ccc2c(c1)CNC[C@@H]2N1CCCC1 ZINC000020270307 385368638 /nfs/dbraw/zinc/36/86/38/385368638.db2.gz AEOIWUMKLYANOM-ZDUSSCGKSA-N 0 3 202.301 1.927 40 0 BDABHN CCSc1ncc(CNC(C)(C)CO)cn1 ZINC000062717282 385710861 /nfs/dbraw/zinc/71/08/61/385710861.db2.gz URVYBXIUJVAHAB-UHFFFAOYSA-N 0 3 241.360 1.449 40 0 BDABHN COC(=O)c1ccc2c(c1)OCC[C@@]21CCN1 ZINC000306145512 385994347 /nfs/dbraw/zinc/99/43/47/385994347.db2.gz HGIMZXDCWJMDFL-ZDUSSCGKSA-N 0 3 233.267 1.444 40 0 BDABHN COC(=O)[C@H]1C[C@@H](N)c2cc(F)ccc2O1 ZINC000040546786 386219854 /nfs/dbraw/zinc/21/98/54/386219854.db2.gz GKJNKHRZXFQWAP-PSASIEDQSA-N 0 3 225.219 1.150 40 0 BDABHN CCc1ccc(CNC[C@@H]2CCCO2)[nH]1 ZINC000226019309 386232863 /nfs/dbraw/zinc/23/28/63/386232863.db2.gz JIKDWZPEDLBDQO-LBPRGKRZSA-N 0 3 208.305 1.846 40 0 BDABHN CO[C@@H]1Cn2nccc2CN(C2CCCC2)C1 ZINC000247834581 386734376 /nfs/dbraw/zinc/73/43/76/386734376.db2.gz IOPGONIETHSFCO-ZDUSSCGKSA-N 0 3 235.331 1.656 40 0 BDABHN COc1ccccc1[C@@H]1CN(C)C[C@H]1CO ZINC000242648366 386949974 /nfs/dbraw/zinc/94/99/74/386949974.db2.gz QUNRHFORAMKQMF-CMPLNLGQSA-N 0 3 221.300 1.333 40 0 BDABHN CCCn1nccc1CNCCCOC ZINC000164827738 387853089 /nfs/dbraw/zinc/85/30/89/387853089.db2.gz MXQGZTNHQQJGRV-UHFFFAOYSA-N 0 3 211.309 1.419 40 0 BDABHN CCCn1nc(C)cc1CNC[C@H]1CCCO1 ZINC000256052754 387860174 /nfs/dbraw/zinc/86/01/74/387860174.db2.gz ONFSKPTYQUKULD-CYBMUJFWSA-N 0 3 237.347 1.870 40 0 BDABHN CN[C@H](CN)c1cc(Br)ccc1F ZINC000050269865 387955026 /nfs/dbraw/zinc/95/50/26/387955026.db2.gz OMTKJAYXDQFZKH-SECBINFHSA-N 0 3 247.111 1.807 40 0 BDABHN Cc1ccc2c(n1)N(CC1CC1)CCNC2 ZINC000096199079 388616097 /nfs/dbraw/zinc/61/60/97/388616097.db2.gz YYKUJMXIBWSNFE-UHFFFAOYSA-N 0 3 217.316 1.710 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(F)cc1 ZINC000242390145 388580345 /nfs/dbraw/zinc/58/03/45/388580345.db2.gz AAMDSQYMUNGGNR-RYUDHWBXSA-N 0 3 237.274 1.644 40 0 BDABHN CSc1ncc(CNC[C@H]2CCCO2)cn1 ZINC000062717211 388655727 /nfs/dbraw/zinc/65/57/27/388655727.db2.gz JGOXWPKHGWCVGI-SNVBAGLBSA-N 0 3 239.344 1.467 40 0 BDABHN CC(C)Nc1ncc(CNCCCCO)cn1 ZINC000062717656 388655793 /nfs/dbraw/zinc/65/57/93/388655793.db2.gz LMERYPRXUADBAQ-UHFFFAOYSA-N 0 3 238.335 1.159 40 0 BDABHN CCCNc1ncc(CNC2CC2)cn1 ZINC000062717701 388656249 /nfs/dbraw/zinc/65/62/49/388656249.db2.gz NVXMJKIGDNCEID-UHFFFAOYSA-N 0 3 206.293 1.551 40 0 BDABHN CC[C@@H](C)[C@@H](N)C(=O)N1CCCCCC1 ZINC000019502834 388741430 /nfs/dbraw/zinc/74/14/30/388741430.db2.gz YRLGNCQASLTTNG-GHMZBOCLSA-N 0 3 212.337 1.762 40 0 BDABHN c1nc2c(cccc2N2CCNCC2)o1 ZINC000062522832 132387637 /nfs/dbraw/zinc/38/76/37/132387637.db2.gz ABQLIOHPHGHDFE-UHFFFAOYSA-N 0 3 203.245 1.237 40 0 BDABHN CN1CCC[C@@H]1c1cccc(N2CCOCC2)n1 ZINC000072386614 132397161 /nfs/dbraw/zinc/39/71/61/132397161.db2.gz YXYKJCGTTODPQW-CYBMUJFWSA-N 0 3 247.342 1.685 40 0 BDABHN CC(C)CNCc1ccn(CC(F)F)n1 ZINC000256049627 167009182 /nfs/dbraw/zinc/00/91/82/167009182.db2.gz ARIHRBWADNNGPL-UHFFFAOYSA-N 0 3 217.263 1.894 40 0 BDABHN CC1(c2nccs2)CCN(CCO)CC1 ZINC000257295758 168074254 /nfs/dbraw/zinc/07/42/54/168074254.db2.gz QZRZHQCQHONECJ-UHFFFAOYSA-N 0 3 226.345 1.489 40 0 BDABHN CCN[C@H](C)C(=O)Nc1ccccc1C ZINC000065740913 170156069 /nfs/dbraw/zinc/15/60/69/170156069.db2.gz NAXASDSUCOOCOT-SNVBAGLBSA-N 0 3 206.289 1.932 40 0 in-vitro BDABHN CCOC(=O)c1ccn2c(C)ncc2c1 ZINC000072206875 170300694 /nfs/dbraw/zinc/30/06/94/170300694.db2.gz GHSYPQHTRWSEQP-UHFFFAOYSA-N 0 3 204.229 1.819 40 0 BDABHN CN(C)C(=O)Oc1ccc([C@@H]2CCCN2C)cn1 ZINC000001695369 172382460 /nfs/dbraw/zinc/38/24/60/172382460.db2.gz WWJUDKWORQNUFC-NSHDSACASA-N 0 3 249.314 1.909 40 0 BDABHN CN1CCC2(CC1)C(=O)Nc1ccc(F)cc12 ZINC000079032873 173001757 /nfs/dbraw/zinc/00/17/57/173001757.db2.gz NDKOLCXOWQSTLS-UHFFFAOYSA-N 0 3 234.274 1.741 40 0 BDABHN CN(C)c1ccc([C@@H]2CCCN(C)C2)nc1 ZINC000072381235 173023106 /nfs/dbraw/zinc/02/31/06/173023106.db2.gz HAMYRKUTYKMWNY-LLVKDONJSA-N 0 3 219.332 1.957 40 0 BDABHN CN1CCC[C@@H](c2nccnc2-c2ncc[nH]2)C1 ZINC000257262438 173023406 /nfs/dbraw/zinc/02/34/06/173023406.db2.gz LLKJTBYRDXWJDG-SNVBAGLBSA-N 0 3 243.314 1.676 40 0 BDABHN CN1CCC[C@H](c2[nH]nc3nccnc32)C1 ZINC000072370017 173048516 /nfs/dbraw/zinc/04/85/16/173048516.db2.gz KEYBQITYLHAWBF-QMMMGPOBSA-N 0 3 217.276 1.162 40 0 BDABHN CN1CC[C@]2(C1)C[C@H](Nc1ccccn1)CCO2 ZINC000096206548 173142095 /nfs/dbraw/zinc/14/20/95/173142095.db2.gz NLSVDFSDMKQQBJ-TZMCWYRMSA-N 0 3 247.342 1.747 40 0 BDABHN CN1CC[C@H](c2nc3ccccc3[nH]2)C1 ZINC000049169053 173157092 /nfs/dbraw/zinc/15/70/92/173157092.db2.gz XUKNBMXUAXNTQT-VIFPVBQESA-N 0 3 201.273 1.982 40 0 biogenic,in-vitro BDABHN CN1C[C@@H](c2cccc(Cl)c2)[C@H](CO)C1 ZINC000217672861 173183483 /nfs/dbraw/zinc/18/34/83/173183483.db2.gz GXCBTASVJFFRNX-JQWIXIFHSA-N 0 3 225.719 1.978 40 0 BDABHN CNCC(=O)Nc1ccc(Br)cc1 ZINC000019388779 173334214 /nfs/dbraw/zinc/33/42/14/173334214.db2.gz JOFFOYXDXMBTRC-UHFFFAOYSA-N 0 3 243.104 1.607 40 0 BDABHN COc1ccc(C)cc1CNCCN(C)C ZINC000035161788 175075928 /nfs/dbraw/zinc/07/59/28/175075928.db2.gz HJNIXWHOOYEETN-UHFFFAOYSA-N 0 3 222.332 1.655 40 0 BDABHN COc1ccc([C@@H](CN)N(C)C)c(OC)c1 ZINC000038827582 175178411 /nfs/dbraw/zinc/17/84/11/175178411.db2.gz PIVGAJNHFRGDPV-LLVKDONJSA-N 0 3 224.304 1.265 40 0 BDABHN COc1ccc2c(c1)CNCC[C@H]1COC(=O)N21 ZINC000225491623 175210517 /nfs/dbraw/zinc/21/05/17/175210517.db2.gz GJARRFQHLQAMAL-JTQLQIEISA-N 0 3 248.282 1.514 40 0 biogenic,in-vitro BDABHN COc1ccc2c(c1)[C@]1(CCN1)CCO2 ZINC000306145818 175217446 /nfs/dbraw/zinc/21/74/46/175217446.db2.gz RGCQWYWRDFHAIY-LBPRGKRZSA-N 0 3 205.257 1.666 40 0 BDABHN COc1ccc2cc3c(nc2c1)OCCNC3 ZINC000019564019 175225583 /nfs/dbraw/zinc/22/55/83/175225583.db2.gz OYJZXZDYBULLNR-UHFFFAOYSA-N 0 3 230.267 1.725 40 0 BDABHN COc1ccccc1-n1nnc(CN)c1C ZINC000062247622 175312397 /nfs/dbraw/zinc/31/23/97/175312397.db2.gz VVRYLCSOHKADRQ-UHFFFAOYSA-N 0 3 218.260 1.043 40 0 BDABHN COc1ccccc1[C@H](CO)N1CCCC1 ZINC000041237222 175353705 /nfs/dbraw/zinc/35/37/05/175353705.db2.gz XHVCVUFMZUMRAE-LBPRGKRZSA-N 0 3 221.300 1.824 40 0 BDABHN C[C@@H]1CN(CCO)CCN1Cc1ccccc1 ZINC000022584223 176292007 /nfs/dbraw/zinc/29/20/07/176292007.db2.gz GAWXNKFHKLHGTA-CYBMUJFWSA-N 0 3 234.343 1.185 40 0 BDABHN C[C@H](c1ccccn1)N(C(=O)CN)C1CC1 ZINC000079421804 177042386 /nfs/dbraw/zinc/04/23/86/177042386.db2.gz VNKNPDZPCDERBJ-SECBINFHSA-N 0 3 219.288 1.092 40 0 BDABHN C[C@H]1CCCN(C(=O)C2CCN(C)CC2)C1 ZINC000074713299 177091467 /nfs/dbraw/zinc/09/14/67/177091467.db2.gz JFUHNXHVPCJBJQ-NSHDSACASA-N 0 3 224.348 1.587 40 0 BDABHN NC(=O)c1c(O)ncn1C1CCCCC1 ZINC000103590520 583974548 /nfs/dbraw/zinc/97/45/48/583974548.db2.gz ZIDAGKQVJVURNM-UHFFFAOYSA-N 0 3 209.249 1.193 40 0 BDABHN Cc1cc(N(C)C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072381300 178096015 /nfs/dbraw/zinc/09/60/15/178096015.db2.gz ZHRWRJLSTAJRJT-LLVKDONJSA-N 0 3 234.347 1.660 40 0 BDABHN CCOCc1nn(CC2CC2)c2c1CNCC2 ZINC000306128770 398199929 /nfs/dbraw/zinc/19/99/29/398199929.db2.gz HKBLHJFXIIYGDP-UHFFFAOYSA-N 0 3 235.331 1.475 40 0 BDABHN CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000034689301 342726821 /nfs/dbraw/zinc/72/68/21/342726821.db2.gz QYFKHMNKZMJIHM-AXFHLTTASA-N 0 3 212.337 1.618 40 0 BDABHN CCOc1ccc(CNCCO)cc1OCC ZINC000008324872 342797934 /nfs/dbraw/zinc/79/79/34/342797934.db2.gz LLSCKJFTDJOMKF-UHFFFAOYSA-N 0 3 239.315 1.566 40 0 BDABHN COC[C@@H]1CN(CC2CC2)Cc2cn(C)nc21 ZINC000096059820 398312286 /nfs/dbraw/zinc/31/22/86/398312286.db2.gz ZNSVCIBWJJIJLQ-LBPRGKRZSA-N 0 3 235.331 1.376 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1cccc(N)c1 ZINC000217668895 398322917 /nfs/dbraw/zinc/32/29/17/398322917.db2.gz QOISGXDCUJFTKH-NEPJUHHUSA-N 0 3 234.299 1.087 40 0 BDABHN CC(C)(C)OC(=O)Nc1ccnc(CN)c1 ZINC000021984977 343073746 /nfs/dbraw/zinc/07/37/46/343073746.db2.gz INTNEUYNPHHOKA-UHFFFAOYSA-N 0 3 223.276 1.887 40 0 BDABHN NCc1nc(C(F)(F)F)n2c1CCCC2 ZINC000212393467 343077260 /nfs/dbraw/zinc/07/72/60/343077260.db2.gz OYLFJBRUQNAJJS-UHFFFAOYSA-N 0 3 219.210 1.697 40 0 BDABHN CCCCOC[C@@H](O)CNCc1ccccc1 ZINC000026897763 343110796 /nfs/dbraw/zinc/11/07/96/343110796.db2.gz DPZSYOLTDCJNES-AWEZNQCLSA-N 0 3 237.343 1.954 40 0 BDABHN COC(=O)[C@H](C)CNCc1cccs1 ZINC000035133445 343285666 /nfs/dbraw/zinc/28/56/66/343285666.db2.gz GETWSJVTSCAPOK-MRVPVSSYSA-N 0 3 213.302 1.647 40 0 BDABHN COC(=O)[C@@H](C)CNCc1ccc(C)cc1 ZINC000035133361 343285879 /nfs/dbraw/zinc/28/58/79/343285879.db2.gz VWQYMFAACAIQRL-NSHDSACASA-N 0 3 221.300 1.894 40 0 BDABHN COC(=O)[C@H](C)CNCc1ccc(F)cc1 ZINC000035133327 343285932 /nfs/dbraw/zinc/28/59/32/343285932.db2.gz IXUJTWWDAFOYJS-SECBINFHSA-N 0 3 225.263 1.724 40 0 BDABHN COc1ccc(CN(C(=O)CN)C(C)C)cc1 ZINC000032090044 343290824 /nfs/dbraw/zinc/29/08/24/343290824.db2.gz JJDVEFQSTYUVRL-UHFFFAOYSA-N 0 3 236.315 1.391 40 0 BDABHN COC(=O)C[C@@H](C)NCc1ccc(F)cc1 ZINC000035748335 343303544 /nfs/dbraw/zinc/30/35/44/343303544.db2.gz ZVXFUMAMXNSEGD-SECBINFHSA-N 0 3 225.263 1.867 40 0 BDABHN CSc1ccc(CN(C)C(=O)CN)cc1 ZINC000037495237 343310423 /nfs/dbraw/zinc/31/04/23/343310423.db2.gz MJACVGHWMXZHAX-UHFFFAOYSA-N 0 3 224.329 1.326 40 0 BDABHN COC[C@H]1CCCCN1C(=O)[C@H]1CCCCN1 ZINC000395945392 343810916 /nfs/dbraw/zinc/81/09/16/343810916.db2.gz HMFJHULFPFXJEC-VXGBXAGGSA-N 0 3 240.347 1.156 40 0 BDABHN CC(C)C[C@@H](N)C(=O)NCc1ccccn1 ZINC000019519519 347023552 /nfs/dbraw/zinc/02/35/52/347023552.db2.gz RIIFGPOBRLQCSA-LLVKDONJSA-N 0 3 221.304 1.071 40 0 BDABHN OC[C@@H]1CCn2nccc2CN1C1CCCC1 ZINC000585097849 344130782 /nfs/dbraw/zinc/13/07/82/344130782.db2.gz RVCURRPSLNHMHP-ZDUSSCGKSA-N 0 3 235.331 1.392 40 0 BDABHN Clc1ccccc1OC[C@H]1CNCCO1 ZINC000011587418 344375180 /nfs/dbraw/zinc/37/51/80/344375180.db2.gz RYWXNQIWNDSHQK-SECBINFHSA-N 0 3 227.691 1.707 40 0 BDABHN CO[C@]1(COc2ccccc2)CNCCOC1 ZINC000585269093 344388333 /nfs/dbraw/zinc/38/83/33/344388333.db2.gz JXWJUZAMWKDPRI-CYBMUJFWSA-N 0 3 237.299 1.070 40 0 BDABHN CC(=O)Nc1ccc(C(=O)CCN(C)C)cc1 ZINC000168381999 346735620 /nfs/dbraw/zinc/73/56/20/346735620.db2.gz FFWDHGWUSVRVLV-UHFFFAOYSA-N 0 3 234.299 1.779 40 0 BDABHN O=C(c1ccncc1)N1CCN2CCC[C@H]2C1 ZINC000027932758 347892037 /nfs/dbraw/zinc/89/20/37/347892037.db2.gz UTTQDQXGZNYMLV-LBPRGKRZSA-N 0 3 231.299 1.002 40 0 BDABHN c1ncn2c1CNC[C@H](COc1cccnc1)C2 ZINC000306124466 538043401 /nfs/dbraw/zinc/04/34/01/538043401.db2.gz BQNIHKBWZGVAEJ-NSHDSACASA-N 0 3 244.298 1.077 40 0 BDABHN CCOc1ccc(NC(=O)CNC)cc1 ZINC000019518947 350564477 /nfs/dbraw/zinc/56/44/77/350564477.db2.gz KKFYJXCVOUJDJA-UHFFFAOYSA-N 0 3 208.261 1.243 40 0 BDABHN CC(C)C[C@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000019422184 188232166 /nfs/dbraw/zinc/23/21/66/188232166.db2.gz KDRVLCAYVALHSW-MNOVXSKESA-N 0 3 212.337 1.618 40 0 BDABHN CC(C)N(Cc1ccco1)C(=O)[C@H](C)N ZINC000079436422 188292135 /nfs/dbraw/zinc/29/21/35/188292135.db2.gz BCKNVJVMYOHBBX-VIFPVBQESA-N 0 3 210.277 1.364 40 0 BDABHN CC(C)N(Cc1ccc(Cl)nc1)C(=O)CN ZINC000079421537 188292307 /nfs/dbraw/zinc/29/23/07/188292307.db2.gz UBQIOJBIISFKGL-UHFFFAOYSA-N 0 3 241.722 1.431 40 0 BDABHN CN1CCC[C@@H](CO)[C@@H]1c1cccnc1 ZINC000096515817 188321040 /nfs/dbraw/zinc/32/10/40/188321040.db2.gz PEGYGTJMLPKERQ-RYUDHWBXSA-N 0 3 206.289 1.457 40 0 BDABHN N[C@H]1c2cc(Br)ccc2C[C@H]1O ZINC000039941414 491110701 /nfs/dbraw/zinc/11/07/01/491110701.db2.gz BCTITPKCHCGPPC-BDAKNGLRSA-N 0 3 228.089 1.366 40 0 BDABHN OCc1cc([C@H]2CCCN2C2CCCC2)[nH]n1 ZINC000205701567 368359971 /nfs/dbraw/zinc/35/99/71/368359971.db2.gz XKJJUHHISNMSDL-CYBMUJFWSA-N 0 3 235.331 1.982 40 0 BDABHN CCN(CC)CCOC(=O)CCC(C)=O ZINC000001562169 368648949 /nfs/dbraw/zinc/64/89/49/368648949.db2.gz HAWGKYAZYUKFOO-UHFFFAOYSA-N 0 3 215.293 1.241 40 0 BDABHN CN1CCC[C@@H](CO)[C@H]1c1cccnc1 ZINC000110754795 369975538 /nfs/dbraw/zinc/97/55/38/369975538.db2.gz PEGYGTJMLPKERQ-NWDGAFQWSA-N 0 3 206.289 1.457 40 0 BDABHN CO[C@@]12COC(=O)[C@@H]1CN(Cc1ccccc1)C2 ZINC000002547043 371578259 /nfs/dbraw/zinc/57/82/59/371578259.db2.gz HOJNYORDDSEUCZ-JSGCOSHPSA-N 0 3 247.294 1.060 40 0 BDABHN OCCN1CCC[C@@H](c2ccccn2)C1 ZINC000072381323 183074864 /nfs/dbraw/zinc/07/48/64/183074864.db2.gz BTTSYNKLEYNRJC-LLVKDONJSA-N 0 3 206.289 1.253 40 0 BDABHN O[C@@H](CN1CCCCC1)c1ccncc1 ZINC000005052259 183176543 /nfs/dbraw/zinc/17/65/43/183176543.db2.gz WHHNFJHZZRKLIW-LBPRGKRZSA-N 0 3 206.289 1.601 40 0 BDABHN O[C@H]1CN(Cc2ccccc2)CC[C@@]12CCCO2 ZINC000257276065 183243666 /nfs/dbraw/zinc/24/36/66/183243666.db2.gz NSFSBCGIFPBYJW-GJZGRUSLSA-N 0 3 247.338 1.802 40 0 BDABHN CCCN1CCc2[nH]c(=S)ncc2C1 ZINC000049474155 169209448 /nfs/dbraw/zinc/20/94/48/169209448.db2.gz QHXZUUZGQZBNCK-UHFFFAOYSA-N 0 3 209.318 1.533 40 0 BDABHN c1ccc(-c2nnc([C@H]3CCC[NH2+]3)[n-]2)cc1 ZINC000042013530 183381959 /nfs/dbraw/zinc/38/19/59/183381959.db2.gz QCEJBMDFLLICFF-SNVBAGLBSA-N 0 3 214.272 1.896 40 0 BDABHN c1ccc(-c2n[n-]c([C@H]3CCC[NH2+]3)n2)cc1 ZINC000042013530 183381961 /nfs/dbraw/zinc/38/19/61/183381961.db2.gz QCEJBMDFLLICFF-SNVBAGLBSA-N 0 3 214.272 1.896 40 0 BDABHN CCCNCc1ccn(CC(F)F)n1 ZINC000256052029 169267593 /nfs/dbraw/zinc/26/75/93/169267593.db2.gz LPHGLTHSEMQLKV-UHFFFAOYSA-N 0 3 203.236 1.648 40 0 BDABHN N[C@@H](CO)c1ccc(F)c(C(F)(F)F)c1 ZINC000072198450 384016592 /nfs/dbraw/zinc/01/65/92/384016592.db2.gz UJJZTXPJTZTQQM-QMMMGPOBSA-N 0 3 223.169 1.837 40 0 BDABHN CC[C@@H](CO)NCc1cc(C)ccc1OC ZINC000035161776 384018391 /nfs/dbraw/zinc/01/83/91/384018391.db2.gz TUCWXCFIOYSXAN-LBPRGKRZSA-N 0 3 223.316 1.864 40 0 BDABHN CCCc1noc(-c2ccnc(NN)c2)n1 ZINC000070451556 384109115 /nfs/dbraw/zinc/10/91/15/384109115.db2.gz HTMOGNOGMUAXBX-UHFFFAOYSA-N 0 3 219.248 1.370 40 0 BDABHN CCCc1noc(-c2cc[nH]c(=NN)c2)n1 ZINC000070451556 384109119 /nfs/dbraw/zinc/10/91/19/384109119.db2.gz HTMOGNOGMUAXBX-UHFFFAOYSA-N 0 3 219.248 1.370 40 0 BDABHN CC(C)N(Cc1ccsc1)C(=O)[C@H](C)N ZINC000079436433 384147041 /nfs/dbraw/zinc/14/70/41/384147041.db2.gz GGNQKRLMYCIKQR-VIFPVBQESA-N 0 3 226.345 1.832 40 0 BDABHN CCOc1c(CNCCOC)cccc1OC ZINC000008253467 384198153 /nfs/dbraw/zinc/19/81/53/384198153.db2.gz VBUITQUHGZQCEZ-UHFFFAOYSA-N 0 3 239.315 1.830 40 0 BDABHN CN(C)c1cccc([C@H]2CCCN(CCO)C2)n1 ZINC000072381357 384217800 /nfs/dbraw/zinc/21/78/00/384217800.db2.gz SKIAAXNECISOST-LBPRGKRZSA-N 0 3 249.358 1.319 40 0 BDABHN CC(=O)N1CC[C@H](c2cc(N(C)C)cc(C)n2)C1 ZINC000072386360 384219178 /nfs/dbraw/zinc/21/91/78/384219178.db2.gz FSBIFESCFSWAAO-LBPRGKRZSA-N 0 3 247.342 1.792 40 0 BDABHN NCc1ccc(-c2ccccc2)[nH]c1=O ZINC000043404291 384273544 /nfs/dbraw/zinc/27/35/44/384273544.db2.gz MHGOWIVBEZPWJL-UHFFFAOYSA-N 0 3 200.241 1.501 40 0 BDABHN CCCCNC(=O)CC1CCN(C)CC1 ZINC000074920888 384311203 /nfs/dbraw/zinc/31/12/03/384311203.db2.gz RPOMHZJOLPUNFD-UHFFFAOYSA-N 0 3 212.337 1.635 40 0 BDABHN CCCCN(CCCC)CC(=O)NC(N)=O ZINC000001598005 384407595 /nfs/dbraw/zinc/40/75/95/384407595.db2.gz IYZKSPKMQZCCBN-UHFFFAOYSA-N 0 3 229.324 1.084 40 0 BDABHN CC(C)(C)OC(=O)N1CCN[C@H](C2CC2)C1 ZINC000095642329 384385719 /nfs/dbraw/zinc/38/57/19/384385719.db2.gz HHEGEBMPXPIGCR-JTQLQIEISA-N 0 3 226.320 1.605 40 0 BDABHN c1cnc(N2CC[C@]3(CCN3CC3CC3)C2)nc1 ZINC000096228662 384445767 /nfs/dbraw/zinc/44/57/67/384445767.db2.gz KGOIUMKRRVLMFK-AWEZNQCLSA-N 0 3 244.342 1.541 40 0 BDABHN c1coc(CN2CCC3(COC3)CC2)c1 ZINC000096051211 384429250 /nfs/dbraw/zinc/42/92/50/384429250.db2.gz ALRGBXYFVIRHKG-UHFFFAOYSA-N 0 3 207.273 1.892 40 0 BDABHN O=C1CC[C@H]2[C@@H](CCN2Cc2ccsc2)N1 ZINC000096056439 384429281 /nfs/dbraw/zinc/42/92/81/384429281.db2.gz GRTUXCZWSPHQHT-MNOVXSKESA-N 0 3 236.340 1.601 40 0 BDABHN COC[C@]12COC[C@H]1CN(Cc1ccccn1)C2 ZINC000096108624 384434289 /nfs/dbraw/zinc/43/42/89/384434289.db2.gz VBTRSPQNOCHCLK-TZMCWYRMSA-N 0 3 248.326 1.176 40 0 BDABHN CN1CC[C@H]2[C@@H]1CCC(=O)N2c1ccccc1 ZINC000096186439 384439011 /nfs/dbraw/zinc/43/90/11/384439011.db2.gz XEJDPMBXKHAPSJ-STQMWFEESA-N 0 3 230.311 1.886 40 0 BDABHN COC(OC)C(F)C(=O)Nc1ccccc1N ZINC000096171717 384439109 /nfs/dbraw/zinc/43/91/09/384439109.db2.gz VOINOURTRLWNHH-SECBINFHSA-N 0 3 242.250 1.164 40 0 BDABHN NCc1csc(-c2cccc(N)c2)n1 ZINC000083344427 384763264 /nfs/dbraw/zinc/76/32/64/384763264.db2.gz QUXOFRGYFWHYLG-UHFFFAOYSA-N 0 3 205.286 1.851 40 0 BDABHN CCn1ccnc1[C@@H](N)[C@H]1CCCOC1 ZINC000083721117 384850655 /nfs/dbraw/zinc/85/06/55/384850655.db2.gz ZIUURKZUGRXXDW-UWVGGRQHSA-N 0 3 209.293 1.329 40 0 BDABHN CCc1ccc(CC(=O)NCCN(C)C)cc1 ZINC000174980333 384856025 /nfs/dbraw/zinc/85/60/25/384856025.db2.gz KMTWWDIYPDMHRS-UHFFFAOYSA-N 0 3 234.343 1.469 40 0 BDABHN O=C(Nc1ccc(O)cc1)[C@@H]1CCCCCN1 ZINC000083896827 384921988 /nfs/dbraw/zinc/92/19/88/384921988.db2.gz RSZVOXNMSDIVQS-LBPRGKRZSA-N 0 3 234.299 1.863 40 0 BDABHN CCOc1c(C)cccc1CNCCO ZINC000095094826 384960116 /nfs/dbraw/zinc/96/01/16/384960116.db2.gz KJCQEXWTENOAFV-UHFFFAOYSA-N 0 3 209.289 1.476 40 0 BDABHN CCC(=O)c1ccc(N2CCNCC2)nc1C ZINC000072224618 385119780 /nfs/dbraw/zinc/11/97/80/385119780.db2.gz NDRFVEFFKSGDTR-UHFFFAOYSA-N 0 3 233.315 1.392 40 0 BDABHN C[C@@H](N)c1c2c(c[nH]c1=O)CCCCC2 ZINC000072226581 385127589 /nfs/dbraw/zinc/12/75/89/385127589.db2.gz RWVIADQQRKKITF-MRVPVSSYSA-N 0 3 206.289 1.664 40 0 BDABHN CN1CCC[C@H]1c1ccc(N2CCOCC2)nc1 ZINC000072216148 385092427 /nfs/dbraw/zinc/09/24/27/385092427.db2.gz RANFLFIXFQBPPO-ZDUSSCGKSA-N 0 3 247.342 1.685 40 0 BDABHN CC(C)(C)OC(=O)N1CC[C@@](N)(CF)C1 ZINC000089223440 385194093 /nfs/dbraw/zinc/19/40/93/385194093.db2.gz VCUPYPHVRNFASM-SNVBAGLBSA-N 0 3 218.272 1.294 40 0 BDABHN c1c(C2CC2)nn2ccnc(N3CCNCC3)c12 ZINC000096516388 385258144 /nfs/dbraw/zinc/25/81/44/385258144.db2.gz ZPNVEHULCGWIBX-UHFFFAOYSA-N 0 3 243.314 1.016 40 0 BDABHN CC(C)C[C@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510442 385250778 /nfs/dbraw/zinc/25/07/78/385250778.db2.gz RORHIJDTEIQPRU-VIFPVBQESA-N 0 3 232.287 1.776 40 0 BDABHN NCCn1nc(-c2cccc(F)c2)ccc1=O ZINC000096517285 385315784 /nfs/dbraw/zinc/31/57/84/385315784.db2.gz SIFUFZSBCWWRDA-UHFFFAOYSA-N 0 3 233.246 1.008 40 0 BDABHN CCN1c2ccccc2C(=O)N[C@]12CCCNC2 ZINC000096516596 385259212 /nfs/dbraw/zinc/25/92/12/385259212.db2.gz KBNCYYRIZHSZCE-CQSZACIVSA-N 0 3 245.326 1.336 40 0 BDABHN NC[C@H](O)c1ccc(Br)o1 ZINC000021949733 385333335 /nfs/dbraw/zinc/33/33/35/385333335.db2.gz GWZTUNVYBXSBRV-BYPYZUCNSA-N 0 3 206.039 1.034 40 0 BDABHN Cc1cc(Br)cn2c(N)cnc12 ZINC000082693533 385643186 /nfs/dbraw/zinc/64/31/86/385643186.db2.gz ULVASIVRWSYFKH-UHFFFAOYSA-N 0 3 226.077 1.987 40 0 BDABHN COC(=O)c1ccc2c(c1)[C@@]1(CCN1)CCO2 ZINC000306145308 385991718 /nfs/dbraw/zinc/99/17/18/385991718.db2.gz BBKPBHUHUGEDRW-CYBMUJFWSA-N 0 3 233.267 1.444 40 0 BDABHN CN[C@@H](CO)c1ccc(Br)cc1 ZINC000038121279 386123529 /nfs/dbraw/zinc/12/35/29/386123529.db2.gz ODEUVXRYEADPRF-VIFPVBQESA-N 0 3 230.105 1.702 40 0 BDABHN CN[C@H](CO)c1ccc(C(F)(F)F)cc1 ZINC000038121262 386122547 /nfs/dbraw/zinc/12/25/47/386122547.db2.gz XMIUEEBDEWNEOF-SECBINFHSA-N 0 3 219.206 1.958 40 0 BDABHN N[C@H]1COC[C@H]1Oc1ccc(Cl)cc1 ZINC000218679625 386273134 /nfs/dbraw/zinc/27/31/34/386273134.db2.gz ADMUYJRHTHMVGP-VHSXEESVSA-N 0 3 213.664 1.445 40 0 BDABHN COC(=O)[C@H]1CC[C@@H](c2ccccc2)NC1 ZINC000215438924 386356725 /nfs/dbraw/zinc/35/67/25/386356725.db2.gz AASKKLGNFGJCHU-RYUDHWBXSA-N 0 3 219.284 1.900 40 0 BDABHN COC(=O)C(=C/C=C/NC(C)(C)C)C(=O)OC ZINC000238950242 386541876 /nfs/dbraw/zinc/54/18/76/386541876.db2.gz XHOOGCKBHZSVDL-UHFFFAOYSA-N 0 3 241.287 1.161 40 0 BDABHN CN1C[C@H](CO)[C@@H](c2cccc(Cl)c2)C1 ZINC000225609179 386672261 /nfs/dbraw/zinc/67/22/61/386672261.db2.gz GXCBTASVJFFRNX-ZYHUDNBSSA-N 0 3 225.719 1.978 40 0 BDABHN CC(C)Cn1cc(CNCCCCO)cn1 ZINC000193253838 387851453 /nfs/dbraw/zinc/85/14/53/387851453.db2.gz WMKWYSMJDZCASE-UHFFFAOYSA-N 0 3 225.336 1.401 40 0 BDABHN CSc1ncc(CNCCCCCO)cn1 ZINC000062717259 388656044 /nfs/dbraw/zinc/65/60/44/388656044.db2.gz LRAVGPBJRGAJMG-UHFFFAOYSA-N 0 3 241.360 1.451 40 0 BDABHN CNc1cc(C)nc([C@H]2CNCCO2)c1 ZINC000257342055 388697880 /nfs/dbraw/zinc/69/78/80/388697880.db2.gz ZMWVRWQHGJLVKL-LLVKDONJSA-N 0 3 207.277 1.093 40 0 BDABHN COc1ccc([C@@]2(C)CNCCO2)cc1OC ZINC000011803687 388710184 /nfs/dbraw/zinc/71/01/84/388710184.db2.gz GMEUBMIBGGPSAL-CYBMUJFWSA-N 0 3 237.299 1.539 40 0 BDABHN CN1C[C@H](CO)[C@@H](c2ccccc2F)C1 ZINC000225608967 388838609 /nfs/dbraw/zinc/83/86/09/388838609.db2.gz XTRXJCILCOVILR-KOLCDFICSA-N 0 3 209.264 1.463 40 0 BDABHN Cc1nc(N2CCNCC2)nc2c1CCCC2 ZINC000000010493 132308416 /nfs/dbraw/zinc/30/84/16/132308416.db2.gz ARRUGWFKUPFPBR-UHFFFAOYSA-N 0 3 232.331 1.073 40 0 BDABHN c1c2c(nnc1N1CCNCC1)CCCCC2 ZINC000096516134 132431908 /nfs/dbraw/zinc/43/19/08/132431908.db2.gz JZDKALZSFGYIPA-UHFFFAOYSA-N 0 3 232.331 1.155 40 0 BDABHN C[C@H]1Cc2nc(Br)sc2CN1 ZINC000265540547 135145051 /nfs/dbraw/zinc/14/50/51/135145051.db2.gz DTIKEBYHANMUCT-BYPYZUCNSA-N 0 3 233.134 1.940 40 0 BDABHN Cc1ccc(C)c(NC(=O)CN2CCNCC2)c1 ZINC000023291842 397978593 /nfs/dbraw/zinc/97/85/93/397978593.db2.gz HOWWUKVDJJPWNM-UHFFFAOYSA-N 0 3 247.342 1.147 40 0 BDABHN CC(C)[NH2+]C[C@@H](O)c1ccc([O-])c2ncccc12 ZINC000000000690 167111759 /nfs/dbraw/zinc/11/17/59/167111759.db2.gz RSDQHEMTUCMUPQ-CYBMUJFWSA-N 0 3 246.310 1.972 40 0 in-man BDABHN CC(C)NCc1cccc2c1OCCO2 ZINC000036167447 167118900 /nfs/dbraw/zinc/11/89/00/167118900.db2.gz DDMTTWDITOREMB-UHFFFAOYSA-N 0 3 207.273 1.956 40 0 BDABHN CCc1nc([C@H](N)c2ccc(C)cc2)n[nH]1 ZINC000095534156 172007639 /nfs/dbraw/zinc/00/76/39/172007639.db2.gz CQPWJHNDQXIQRD-LLVKDONJSA-N 0 3 216.288 1.724 40 0 BDABHN CCc1nc([C@H](N)c2ccccc2)n[nH]1 ZINC000048630908 172007739 /nfs/dbraw/zinc/00/77/39/172007739.db2.gz STMPUBBWSIQIRZ-SNVBAGLBSA-N 0 3 202.261 1.415 40 0 BDABHN CCn1cc(CN2CCC[C@H](CO)C2)c(C)n1 ZINC000013568218 172164577 /nfs/dbraw/zinc/16/45/77/172164577.db2.gz PNEFHKBZMBIJTF-LBPRGKRZSA-N 0 3 237.347 1.416 40 0 BDABHN CN1CCC2(CC1)NC(=O)C[C@H]2c1ccccc1 ZINC000096261179 173003093 /nfs/dbraw/zinc/00/30/93/173003093.db2.gz PPAFTCIZBGQJOF-ZDUSSCGKSA-N 0 3 244.338 1.755 40 0 BDABHN CN1CCC[C@@H](c2nccnc2-n2ccnc2)C1 ZINC000072350491 173023674 /nfs/dbraw/zinc/02/36/74/173023674.db2.gz FYLHNAPUXRZQEA-LLVKDONJSA-N 0 3 243.314 1.472 40 0 BDABHN CNCC(=O)N1CCCC[C@@H]1c1nccc(C)n1 ZINC000072383409 173326982 /nfs/dbraw/zinc/32/69/82/173326982.db2.gz RGOAKWVHNHHOAO-LLVKDONJSA-N 0 3 248.330 1.058 40 0 BDABHN CNCc1cc(OC)c2c(c1)OCCO2 ZINC000037389307 173386505 /nfs/dbraw/zinc/38/65/05/173386505.db2.gz MULFLRRBULVCNR-UHFFFAOYSA-N 0 3 209.245 1.186 40 0 BDABHN CNCc1cn2cc(Br)ccc2n1 ZINC000076790280 173391473 /nfs/dbraw/zinc/39/14/73/173391473.db2.gz HICCXPRSEMBALE-UHFFFAOYSA-N 0 3 240.104 1.816 40 0 BDABHN COC1CCC(NC(=O)[C@@H](N)C(C)C)CC1 ZINC000079392070 174022246 /nfs/dbraw/zinc/02/22/46/174022246.db2.gz BJSKHHOJYYYDPM-ILDUYXDCSA-N 0 3 228.336 1.044 40 0 BDABHN COCCCNCc1cnn(C(C)C)c1 ZINC000163968694 174248004 /nfs/dbraw/zinc/24/80/04/174248004.db2.gz ATBGFNBRMARSKE-UHFFFAOYSA-N 0 3 211.309 1.590 40 0 BDABHN COCCNCCOc1cc(C)cc(C)c1 ZINC000041242695 174333481 /nfs/dbraw/zinc/33/34/81/174333481.db2.gz XWANOPFKWPJSNM-UHFFFAOYSA-N 0 3 223.316 1.918 40 0 BDABHN COc1ccc(C2(O)CCN(C)CC2)cc1F ZINC000055261607 175084313 /nfs/dbraw/zinc/08/43/13/175084313.db2.gz RNOKTNVYEMYLIF-UHFFFAOYSA-N 0 3 239.290 1.748 40 0 BDABHN C[C@@H]1C(=O)NC[C@H]2CN(Cc3ccco3)C[C@H]21 ZINC000096066493 176047684 /nfs/dbraw/zinc/04/76/84/176047684.db2.gz IFQRIBJSXWFCSE-NHCYSSNCSA-N 0 3 234.299 1.094 40 0 BDABHN C[C@H](c1ccccn1)N1CCC(O)CC1 ZINC000072203933 177043983 /nfs/dbraw/zinc/04/39/83/177043983.db2.gz IUVAEXQMFRVBLP-SNVBAGLBSA-N 0 3 206.289 1.599 40 0 BDABHN C[C@H](c1nccs1)N(C(=O)CN)C1CC1 ZINC000079436254 177053944 /nfs/dbraw/zinc/05/39/44/177053944.db2.gz CRVSIOGQYHTTNA-SSDOTTSWSA-N 0 3 225.317 1.154 40 0 BDABHN C[C@H]1CS(=O)(=O)c2ccccc2[C@@H]1N ZINC000035755631 177302944 /nfs/dbraw/zinc/30/29/44/177302944.db2.gz NKQDYSFBXSCBFA-OIBJUYFYSA-N 0 3 211.286 1.110 40 0 BDABHN COC(=O)c1ccccc1N1CCN[C@@H](C)C1 ZINC000039952497 536818859 /nfs/dbraw/zinc/81/88/59/536818859.db2.gz ZTDQGCYWRDUEKR-JTQLQIEISA-N 0 3 234.299 1.271 40 0 BDABHN OC[C@@H](c1ccncc1)N1CCCCC1 ZINC000070453192 632575300 /nfs/dbraw/zinc/57/53/00/632575300.db2.gz ZQXFJONVNAPASU-LBPRGKRZSA-N 0 3 206.289 1.601 40 0 BDABHN Cc1cc(NN)nc(-c2ccccc2)n1 ZINC000008731080 178177623 /nfs/dbraw/zinc/17/76/23/178177623.db2.gz OHGUDCJFELKUIV-UHFFFAOYSA-N 0 3 200.245 1.738 40 0 BDABHN CC(C)[C@H](N)c1nc2cccnc2n1C ZINC000075854271 259322668 /nfs/dbraw/zinc/32/26/68/259322668.db2.gz LRPRBPDQVDRYBR-VIFPVBQESA-N 0 3 204.277 1.624 40 0 BDABHN c1cn2c(n1)CO[C@@H](CNCc1ccccc1)C2 ZINC000096296261 398317294 /nfs/dbraw/zinc/31/72/94/398317294.db2.gz KVQSOMWEVVOENB-ZDUSSCGKSA-N 0 3 243.310 1.572 40 0 biogenic,in-vitro BDABHN CC(=O)N1CCC[C@@H](N)[C@@H]1c1ccccc1F ZINC000019017784 342941021 /nfs/dbraw/zinc/94/10/21/342941021.db2.gz OMDKAZJXDJDKHC-OLZOCXBDSA-N 0 3 236.290 1.836 40 0 BDABHN c1ncc(N2CC[C@]3(C[C@H]4CCN3C4)C2)cn1 ZINC000079042121 119105549 /nfs/dbraw/zinc/10/55/49/119105549.db2.gz BXEURBYMVKGZGC-YPMHNXCESA-N 0 3 230.315 1.151 40 0 BDABHN CC(C)(C)OC[C@H](O)CNCc1ccccc1 ZINC000026897792 343110793 /nfs/dbraw/zinc/11/07/93/343110793.db2.gz RLYIKVIRRBFAIG-CYBMUJFWSA-N 0 3 237.343 1.952 40 0 BDABHN Cc1ccc(N2CCN(C)CC2)cc1N ZINC000032010579 343228119 /nfs/dbraw/zinc/22/81/19/343228119.db2.gz FCMGLBKFHTXSER-UHFFFAOYSA-N 0 3 205.305 1.329 40 0 BDABHN Cc1ccc(CN(C(=O)CN)C2CC2)cc1 ZINC000032013292 343290267 /nfs/dbraw/zinc/29/02/67/343290267.db2.gz WFTLKLIPSFPXEP-UHFFFAOYSA-N 0 3 218.300 1.445 40 0 BDABHN C[C@H](N)C(=O)N(Cc1ccsc1)C1CC1 ZINC000040492088 343319691 /nfs/dbraw/zinc/31/96/91/343319691.db2.gz GEYGBINJHMYAGS-QMMMGPOBSA-N 0 3 224.329 1.586 40 0 BDABHN COC(=O)C[C@H](C)NCc1ccc(OC)cc1 ZINC000035748013 343303510 /nfs/dbraw/zinc/30/35/10/343303510.db2.gz IQXWTNLRCXSYSS-JTQLQIEISA-N 0 3 237.299 1.736 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1ccccn1)C(C)C ZINC000037817113 343313421 /nfs/dbraw/zinc/31/34/21/343313421.db2.gz HZQCYUDEEXFWBS-ZDUSSCGKSA-N 0 3 249.358 1.802 40 0 BDABHN CCN(Cc1ccc(F)cc1)C(=O)[C@H](C)N ZINC000079420288 343400655 /nfs/dbraw/zinc/40/06/55/343400655.db2.gz FHRUBQMTCXDQQH-VIFPVBQESA-N 0 3 224.279 1.521 40 0 BDABHN CCN1CCC(Oc2ccncc2N)CC1 ZINC000096526683 343760076 /nfs/dbraw/zinc/76/00/76/343760076.db2.gz WYFFINQNQBWRGJ-UHFFFAOYSA-N 0 3 221.304 1.527 40 0 BDABHN Cc1ncc(CO)c(C[NH+]2CCCC2)c1[O-] ZINC000134756173 343788352 /nfs/dbraw/zinc/78/83/52/343788352.db2.gz MICXYWVPEZVXCP-UHFFFAOYSA-N 0 3 222.288 1.184 40 0 BDABHN c1ncc2nc([C@H]3CCCCN3)[nH]c2n1 ZINC000084252544 344409445 /nfs/dbraw/zinc/40/94/45/344409445.db2.gz UIWWWFQILXJOCS-SSDOTTSWSA-N 0 3 203.249 1.168 40 0 BDABHN Cc1cccc(C)c1-n1cnc(CN)c1 ZINC000082531499 179029352 /nfs/dbraw/zinc/02/93/52/179029352.db2.gz KUBCEFWOPXFFBE-UHFFFAOYSA-N 0 3 201.273 1.948 40 0 BDABHN Cc1cccc([C@]2(C(=O)N(C)C)CCCN2)n1 ZINC000072344393 179205457 /nfs/dbraw/zinc/20/54/57/179205457.db2.gz XIWUEVSGFWJUNY-ZDUSSCGKSA-N 0 3 233.315 1.057 40 0 BDABHN O=C(c1cc(F)cc(F)c1)N1CCCNCC1 ZINC000019394804 347516842 /nfs/dbraw/zinc/51/68/42/347516842.db2.gz RXCBYVKGQFQBHX-UHFFFAOYSA-N 0 3 240.253 1.400 40 0 BDABHN Cc1nc2ncnc(NCCN3CCCC3)c2[nH]1 ZINC000072240937 180115630 /nfs/dbraw/zinc/11/56/30/180115630.db2.gz XCPQTBSGUOGORM-UHFFFAOYSA-N 0 3 246.318 1.169 40 0 BDABHN Cc1ncc([C@H](CN)N2CCCCC2)cn1 ZINC000074073207 180173900 /nfs/dbraw/zinc/17/39/00/180173900.db2.gz SLCWACIQXYOTGW-LBPRGKRZSA-N 0 3 220.320 1.271 40 0 BDABHN CC(=O)Oc1cc2c(cc1O)[C@@H](C)NCC2 ZINC000024717640 350228112 /nfs/dbraw/zinc/22/81/12/350228112.db2.gz SCXYAPDHGBPYJK-SSDOTTSWSA-N 0 3 221.256 1.524 40 0 BDABHN CC(C)COC[C@H](O)CNCc1ccccc1 ZINC000026897869 188282916 /nfs/dbraw/zinc/28/29/16/188282916.db2.gz CGXXPDXKMSVIBS-CQSZACIVSA-N 0 3 237.343 1.810 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1ccco1)C1CC1 ZINC000037806087 188288354 /nfs/dbraw/zinc/28/83/54/188288354.db2.gz KSLJDLFXRPJROJ-LBPRGKRZSA-N 0 3 236.315 1.754 40 0 BDABHN CC(C)C[C@@H](N)c1nc2cnccc2c(=O)[nH]1 ZINC000096510443 188321076 /nfs/dbraw/zinc/32/10/76/188321076.db2.gz RORHIJDTEIQPRU-SECBINFHSA-N 0 3 232.287 1.776 40 0 BDABHN CN(C)[C@H](c1cccnc1)C1COCOC1 ZINC000001575235 363319822 /nfs/dbraw/zinc/31/98/22/363319822.db2.gz SMZVRZPJXBGNFT-GFCCVEGCSA-N 0 3 222.288 1.305 40 0 in-man BDABHN N=C(N)c1cc(Br)ccn1 ZINC000071186712 181194396 /nfs/dbraw/zinc/19/43/96/181194396.db2.gz IMSYCPLDIVWPRA-UHFFFAOYSA-N 0 3 200.039 1.128 40 0 BDABHN O=C1CCC(=O)N1[C@H]1CCCN2CCCC[C@H]12 ZINC000103401071 358054071 /nfs/dbraw/zinc/05/40/71/358054071.db2.gz UJZWYHABZLDLFD-MNOVXSKESA-N 0 3 236.315 1.152 40 0 BDABHN N[C@H](CO)c1cc(Br)cs1 ZINC000041678725 359328424 /nfs/dbraw/zinc/32/84/24/359328424.db2.gz YEKUOYPMPXADTL-RXMQYKEDSA-N 0 3 222.107 1.503 40 0 BDABHN NC(=S)Nc1cccc(CN2CCCC2)c1 ZINC000085389681 181319572 /nfs/dbraw/zinc/31/95/72/181319572.db2.gz LNTQIFBASBLFBA-UHFFFAOYSA-N 0 3 235.356 1.938 40 0 BDABHN NCC(=O)N(Cc1ccccc1Cl)C1CC1 ZINC000032090337 181347527 /nfs/dbraw/zinc/34/75/27/181347527.db2.gz DSKYYFWABDYEBY-UHFFFAOYSA-N 0 3 238.718 1.790 40 0 BDABHN CC(C)n1ccnc1[C@H](N)[C@@H]1CCCOC1 ZINC000242648990 259545141 /nfs/dbraw/zinc/54/51/41/259545141.db2.gz RPJSBYXOKWUVIT-GHMZBOCLSA-N 0 3 223.320 1.890 40 0 BDABHN OCCCCNCc1cnn(C2CCCC2)c1 ZINC000256049713 183052634 /nfs/dbraw/zinc/05/26/34/183052634.db2.gz BBXHIJMBHYSOHB-UHFFFAOYSA-N 0 3 237.347 1.860 40 0 BDABHN OCCN(Cc1ccc(F)cc1)C1CC1 ZINC000048065477 183068448 /nfs/dbraw/zinc/06/84/48/183068448.db2.gz PSCBHCQHYSTTRE-UHFFFAOYSA-N 0 3 209.264 1.782 40 0 BDABHN OCCN(Cc1cccs1)C[C@@H]1CCOC1 ZINC000013997453 183069614 /nfs/dbraw/zinc/06/96/14/183069614.db2.gz ATHJADXEKOGRAI-NSHDSACASA-N 0 3 241.356 1.579 40 0 BDABHN OCC[C@H]1CNCc2cc(Cl)ccc21 ZINC000095891402 183098688 /nfs/dbraw/zinc/09/86/88/183098688.db2.gz BWJGRUSVADYUNO-QMMMGPOBSA-N 0 3 211.692 1.909 40 0 BDABHN OCc1cc([C@@H]2CCCCN2CC2CC2)[nH]n1 ZINC000072383317 183161370 /nfs/dbraw/zinc/16/13/70/183161370.db2.gz IVQBZXNTZNPPCY-ZDUSSCGKSA-N 0 3 235.331 1.839 40 0 BDABHN OCc1cc([C@@H]2CCCCN2CC2CC2)n[nH]1 ZINC000072383317 183161373 /nfs/dbraw/zinc/16/13/73/183161373.db2.gz IVQBZXNTZNPPCY-ZDUSSCGKSA-N 0 3 235.331 1.839 40 0 BDABHN c1cc(-c2ncc3c(n2)CCNC3)ccn1 ZINC000038579744 183332476 /nfs/dbraw/zinc/33/24/76/183332476.db2.gz DWWFGJSENPKTIE-UHFFFAOYSA-N 0 3 212.256 1.184 40 0 BDABHN c1cnc([N-]c2cncc([C@H]3CCC[NH2+]3)n2)nc1 ZINC000072376505 384035663 /nfs/dbraw/zinc/03/56/63/384035663.db2.gz SPXIQGZQOUCNGJ-SECBINFHSA-N 0 3 242.286 1.435 40 0 BDABHN NC[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000069978143 384070066 /nfs/dbraw/zinc/07/00/66/384070066.db2.gz GAGYLLOOOYKLMI-ZETCQYMHSA-N 0 3 210.664 1.792 40 0 BDABHN CN(CCO)Cc1nccc2ccccc21 ZINC000079422042 384141975 /nfs/dbraw/zinc/14/19/75/384141975.db2.gz LQJCWAFGUFYXSK-UHFFFAOYSA-N 0 3 216.284 1.659 40 0 BDABHN C[C@H](N)C(=O)N([C@@H](C)c1ccccn1)C1CC1 ZINC000079421824 384145321 /nfs/dbraw/zinc/14/53/21/384145321.db2.gz LLNYCCIGAWZCIQ-UWVGGRQHSA-N 0 3 233.315 1.481 40 0 BDABHN CCC[C@H](C)NC(=O)C1CCN(C)CC1 ZINC000072849060 384235921 /nfs/dbraw/zinc/23/59/21/384235921.db2.gz OKZLLFUCAQVTBQ-JTQLQIEISA-N 0 3 212.337 1.633 40 0 BDABHN NCc1cn(-c2ccc(F)c(F)c2)cn1 ZINC000082533183 384226864 /nfs/dbraw/zinc/22/68/64/384226864.db2.gz ICBQBBRWTUOJFC-UHFFFAOYSA-N 0 3 209.199 1.609 40 0 BDABHN CN(C)Cc1cccc(NC(N)=S)c1 ZINC000059672792 384325032 /nfs/dbraw/zinc/32/50/32/384325032.db2.gz QJSRVVDCAYXCBA-UHFFFAOYSA-N 0 3 209.318 1.404 40 0 BDABHN CC(C)(C)OC(=O)N1CCN[C@@H](C2CC2)C1 ZINC000095642330 384384783 /nfs/dbraw/zinc/38/47/83/384384783.db2.gz HHEGEBMPXPIGCR-SNVBAGLBSA-N 0 3 226.320 1.605 40 0 BDABHN c1ccc(OC[C@@H]2C[C@H]3NCCO[C@H]3C2)nc1 ZINC000107257863 384389611 /nfs/dbraw/zinc/38/96/11/384389611.db2.gz IMNVOPBCAIYZKB-UTUOFQBUSA-N 0 3 234.299 1.227 40 0 BDABHN c1cn(C[C@H]2COc3ccccc3CN2)cn1 ZINC000019375589 384519294 /nfs/dbraw/zinc/51/92/94/384519294.db2.gz YFVQBQZOORMJEK-LBPRGKRZSA-N 0 3 229.283 1.434 40 0 BDABHN CCCCCOCc1c(CN)cnn1C ZINC000408715831 384701390 /nfs/dbraw/zinc/70/13/90/384701390.db2.gz FITGUZJBFVTFQY-UHFFFAOYSA-N 0 3 211.309 1.586 40 0 BDABHN NCc1ccc(OCC2CCOCC2)nc1 ZINC000052145837 384721037 /nfs/dbraw/zinc/72/10/37/384721037.db2.gz VEDIUDCVNNBVLZ-UHFFFAOYSA-N 0 3 222.288 1.346 40 0 BDABHN CCOc1ccc(C)cc1CNC[C@@H](C)O ZINC000095094926 384961328 /nfs/dbraw/zinc/96/13/28/384961328.db2.gz FFUQZJUVBAQVNJ-LLVKDONJSA-N 0 3 223.316 1.864 40 0 BDABHN CCSc1ncc(CNC[C@@H](C)O)cn1 ZINC000062717333 385032673 /nfs/dbraw/zinc/03/26/73/385032673.db2.gz FEIZGRBAFPDTSF-MRVPVSSYSA-N 0 3 227.333 1.059 40 0 BDABHN CN1C(=O)C(c2ccccc2)=N[C@]12CCCNC2 ZINC000096516441 385257684 /nfs/dbraw/zinc/25/76/84/385257684.db2.gz BRZXSLZPJRIPNK-CQSZACIVSA-N 0 3 243.310 1.027 40 0 BDABHN Cc1nc(C2CC2)cc(N2CCNCC2)n1 ZINC000096516873 385315090 /nfs/dbraw/zinc/31/50/90/385315090.db2.gz ZORQEDSLNFRANT-UHFFFAOYSA-N 0 3 218.304 1.072 40 0 BDABHN O=C1N[C@]2(CCCNC2)Nc2ccc(F)cc21 ZINC000096516598 385259420 /nfs/dbraw/zinc/25/94/20/385259420.db2.gz PKIWUMFAPFBZAB-LBPRGKRZSA-N 0 3 235.262 1.061 40 0 BDABHN CCS(=O)(=O)[C@@H](C)[C@H](N)C(C)(C)C ZINC000096524851 385276923 /nfs/dbraw/zinc/27/69/23/385276923.db2.gz HJMQQCDHLRTZNJ-YUMQZZPRSA-N 0 3 207.339 1.183 40 0 BDABHN C[C@@H]1CCc2nnc(N3CCNCC3)cc2C1 ZINC000096530179 385285731 /nfs/dbraw/zinc/28/57/31/385285731.db2.gz JGFSGAXOSQOWPZ-SNVBAGLBSA-N 0 3 232.331 1.011 40 0 BDABHN NC[C@@H](c1c(F)cccc1F)N1CCOCC1 ZINC000022214730 385685927 /nfs/dbraw/zinc/68/59/27/385685927.db2.gz NUHFWVQMJUJGBF-NSHDSACASA-N 0 3 242.269 1.297 40 0 BDABHN c1cnc(OCC[C@@H]2CCOC3(CNC3)C2)nc1 ZINC000253596243 385686519 /nfs/dbraw/zinc/68/65/19/385686519.db2.gz OXMSVRVLWOOBHQ-LLVKDONJSA-N 0 3 249.314 1.014 40 0 BDABHN c1ncc(CN2CCC(c3cnccn3)CC2)[nH]1 ZINC000257329532 385763404 /nfs/dbraw/zinc/76/34/04/385763404.db2.gz XKIUZLMMRWCBPS-UHFFFAOYSA-N 0 3 243.314 1.579 40 0 BDABHN COC(=O)[C@H]1CNCC[C@H]1c1ccc(F)cc1 ZINC000002529165 386294299 /nfs/dbraw/zinc/29/42/99/386294299.db2.gz RZEZOADMYHLFJC-RYUDHWBXSA-N 0 3 237.274 1.692 40 0 BDABHN Cc1c(CN)nnn1-c1cccc(F)c1 ZINC000062239870 386507165 /nfs/dbraw/zinc/50/71/65/386507165.db2.gz HIZYWYMJKHWKGV-UHFFFAOYSA-N 0 3 206.224 1.174 40 0 BDABHN CCn1cc(-c2noc([C@@H]3CCCN3)n2)cn1 ZINC000575410820 387014793 /nfs/dbraw/zinc/01/47/93/387014793.db2.gz KKQBJKPXPMJGMH-VIFPVBQESA-N 0 3 233.275 1.378 40 0 BDABHN Cn1c2ccc(F)cc2c(=O)c2c1CCNC2 ZINC000072221275 387126021 /nfs/dbraw/zinc/12/60/21/387126021.db2.gz UZCXWIXVTCLWOP-UHFFFAOYSA-N 0 3 232.258 1.323 40 0 BDABHN NCc1cccc(OC2CCOCC2)n1 ZINC000051522167 387850112 /nfs/dbraw/zinc/85/01/12/387850112.db2.gz RAYFVOHSBGRZQH-UHFFFAOYSA-N 0 3 208.261 1.098 40 0 BDABHN CCCn1cc(CNC[C@@H]2CCCO2)cn1 ZINC000116912132 387851831 /nfs/dbraw/zinc/85/18/31/387851831.db2.gz SOVSCVKOYZAKDE-LBPRGKRZSA-N 0 3 223.320 1.562 40 0 BDABHN C[C@@](O)(C1CCCCC1)[C@@H]1CNCCO1 ZINC000242575019 388399386 /nfs/dbraw/zinc/39/93/86/388399386.db2.gz NOVWYCUQKFQOHT-NWDGAFQWSA-N 0 3 213.321 1.306 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccccc1 ZINC000242688346 388623849 /nfs/dbraw/zinc/62/38/49/388623849.db2.gz VNJDWHIKXSJJGX-RYUDHWBXSA-N 0 3 219.284 1.505 40 0 BDABHN Cn1ncc2c1CNC[C@H]2COc1cccnc1 ZINC000306129130 388629639 /nfs/dbraw/zinc/62/96/39/388629639.db2.gz HVJABHRJGBLZBQ-JTQLQIEISA-N 0 3 244.298 1.081 40 0 BDABHN CC(C)(C)OC(=O)C[C@H](N)c1cccnc1 ZINC000136395751 388654036 /nfs/dbraw/zinc/65/40/36/388654036.db2.gz CXAKFVVLZRZSGA-JTQLQIEISA-N 0 3 222.288 1.813 40 0 BDABHN CCNc1ncc(CNC[C@@H]2CCCO2)cn1 ZINC000062717527 388655779 /nfs/dbraw/zinc/65/57/79/388655779.db2.gz KPHCHHXWPWOLAO-NSHDSACASA-N 0 3 236.319 1.177 40 0 BDABHN N[C@H](c1nc([C@@H]2CCCO2)n[nH]1)c1ccccc1 ZINC000095533460 388777731 /nfs/dbraw/zinc/77/77/31/388777731.db2.gz VZYLEESQEWWUKU-QWRGUYRKSA-N 0 3 244.298 1.704 40 0 BDABHN Cc1nc2c(c(N3CCNCC3)n1)CCCC2 ZINC000079752350 132304035 /nfs/dbraw/zinc/30/40/35/132304035.db2.gz LWBREEXGJSHLEV-UHFFFAOYSA-N 0 3 232.331 1.073 40 0 BDABHN OCCCCCN1CCN(c2ccccc2)CC1 ZINC000001561575 132314143 /nfs/dbraw/zinc/31/41/43/132314143.db2.gz YFMBXOCLJCLTHL-UHFFFAOYSA-N 0 3 248.370 1.971 40 0 BDABHN C[C@@H]1CN(c2ncccc2Cl)CCN1 ZINC000016697467 132323312 /nfs/dbraw/zinc/32/33/12/132323312.db2.gz ZIHUFGHPYQTYIP-MRVPVSSYSA-N 0 3 211.696 1.533 40 0 BDABHN Cc1cnc(N2CCNC[C@@H]2C)nc1Cl ZINC000072203383 132396335 /nfs/dbraw/zinc/39/63/35/132396335.db2.gz WARAGHFHVBJBJC-QMMMGPOBSA-N 0 3 226.711 1.237 40 0 BDABHN Cc1nc([C@H]2CCCN2)nc2c1CCC(=O)N2C ZINC000072352949 132396606 /nfs/dbraw/zinc/39/66/06/132396606.db2.gz ZRPPUBSXLZJVKP-SNVBAGLBSA-N 0 3 246.314 1.119 40 0 BDABHN c1cc2cnccc2c(N2CCNCC2)c1 ZINC000026895985 397961459 /nfs/dbraw/zinc/96/14/59/397961459.db2.gz MUBNVVQOLQPCFS-UHFFFAOYSA-N 0 3 213.284 1.644 40 0 BDABHN CCc1ccc(NC(=O)CN2CCNCC2)cc1 ZINC000023291862 397978823 /nfs/dbraw/zinc/97/88/23/397978823.db2.gz HMTXDNJHGKLJOF-UHFFFAOYSA-N 0 3 247.342 1.093 40 0 BDABHN COCCNCc1cccn1CC(C)C ZINC000085584207 174336242 /nfs/dbraw/zinc/33/62/42/174336242.db2.gz UMNMTTTVLVEOCM-UHFFFAOYSA-N 0 3 210.321 1.880 40 0 BDABHN CC(C)NCc1cnc(N2CCCC2)nc1 ZINC000048326640 167121099 /nfs/dbraw/zinc/12/10/99/167121099.db2.gz PBUUOCYOSUMZMU-UHFFFAOYSA-N 0 3 220.320 1.575 40 0 BDABHN CSCc1cccc(N2CCNCC2)c1 ZINC000062701968 411220589 /nfs/dbraw/zinc/22/05/89/411220589.db2.gz QETWUAWTGLABSE-UHFFFAOYSA-N 0 3 222.357 1.959 40 0 BDABHN CC1CCN([C@H](CN)c2cccnc2)CC1 ZINC000019771667 168188025 /nfs/dbraw/zinc/18/80/25/168188025.db2.gz FHSGAHODISKNAP-CYBMUJFWSA-N 0 3 219.332 1.813 40 0 BDABHN CCN1CC[C@H](c2ccnc(N(C)C)n2)C1 ZINC000072361099 170024337 /nfs/dbraw/zinc/02/43/37/170024337.db2.gz PHBWQNKIZJHVOU-JTQLQIEISA-N 0 3 220.320 1.352 40 0 BDABHN CCNCC(=O)Nc1cccc(Cl)c1 ZINC000001672727 170109602 /nfs/dbraw/zinc/10/96/02/170109602.db2.gz IVIFKUABYBYWCX-UHFFFAOYSA-N 0 3 212.680 1.888 40 0 BDABHN CCNCc1cc(C(F)(F)F)nn1C ZINC000072226107 170125558 /nfs/dbraw/zinc/12/55/58/170125558.db2.gz BIANAEGCOVKGQC-UHFFFAOYSA-N 0 3 207.199 1.548 40 0 BDABHN CCOCCCNCc1ccn(CC)n1 ZINC000256054131 170381286 /nfs/dbraw/zinc/38/12/86/170381286.db2.gz VAUKKENUGLRULH-UHFFFAOYSA-N 0 3 211.309 1.419 40 0 BDABHN C[C@@H]1C[C@@H]2C=CC=C[C@H]2N1Cc1cc(N)nn1C ZINC000408716628 411911300 /nfs/dbraw/zinc/91/13/00/411911300.db2.gz OZGNYYJORXTVMQ-NTZNESFSSA-N 0 3 244.342 1.707 40 0 BDABHN CC[C@H](C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123208 171242087 /nfs/dbraw/zinc/24/20/87/171242087.db2.gz JDLXWZOSNRKHLR-GMTAPVOTSA-N 0 3 213.321 1.916 40 0 BDABHN CN1CCC[C@H](c2cccc(CCC(N)=O)n2)C1 ZINC000072382826 173048811 /nfs/dbraw/zinc/04/88/11/173048811.db2.gz MSRLADFHGGCKBK-NSHDSACASA-N 0 3 247.342 1.309 40 0 BDABHN CN1CCC[C@H]1c1cncc(-n2ccnc2)n1 ZINC000257312722 173057907 /nfs/dbraw/zinc/05/79/07/173057907.db2.gz UPGQRBODTWHSLA-NSHDSACASA-N 0 3 229.287 1.429 40 0 BDABHN CN1CCN(C[C@@H]2Cc3ccccc3N2)CC1 ZINC000096524012 173086124 /nfs/dbraw/zinc/08/61/24/173086124.db2.gz HJSYJQQKBBGARB-ZDUSSCGKSA-N 0 3 231.343 1.271 40 0 BDABHN CN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1 ZINC000096184221 173135214 /nfs/dbraw/zinc/13/52/14/173135214.db2.gz XEKPUNYYKRHQAB-WDEREUQCSA-N 0 3 236.340 1.667 40 0 BDABHN CN1CC[C@H]2COC(=O)N2c2ccccc2C1 ZINC000225481994 173163172 /nfs/dbraw/zinc/16/31/72/173163172.db2.gz XLFPWJUZPCNTQS-NSHDSACASA-N 0 3 232.283 1.847 40 0 biogenic,in-vitro BDABHN CNCC(=O)N1CC[C@@]2(C)C[C@H](OC)CC[C@@H]12 ZINC000257313503 173327540 /nfs/dbraw/zinc/32/75/40/173327540.db2.gz USVICVFASPNQCZ-WZRBSPASSA-N 0 3 240.347 1.012 40 0 BDABHN COc1cc2c(c3c1OCO3)CCNC2 ZINC000261829796 175020410 /nfs/dbraw/zinc/02/04/10/175020410.db2.gz QPZXHRNEWDSGAA-UHFFFAOYSA-N 0 3 207.229 1.070 40 0 BDABHN COc1ccc([C@H](O)CN(C)C)cc1OC ZINC000005958035 175193386 /nfs/dbraw/zinc/19/33/86/175193386.db2.gz YAIPYAQVBZPSSC-SNVBAGLBSA-N 0 3 225.288 1.299 40 0 BDABHN COc1ccc2c(c1)[C@H]1OCCN[C@H]1CC2 ZINC000001611848 175216856 /nfs/dbraw/zinc/21/68/56/175216856.db2.gz ZBQMPCXNGKZCPK-QWHCGFSZSA-N 0 3 219.284 1.671 40 0 BDABHN C[C@H](c1ccccn1)N1CCC[C@@H](CO)C1 ZINC000100191354 177043511 /nfs/dbraw/zinc/04/35/11/177043511.db2.gz CCCKFMGXAZWYAU-VXGBXAGGSA-N 0 3 220.316 1.847 40 0 BDABHN CC(C)CN1CCC[C@@H]1c1cccc(C(N)=O)n1 ZINC000072379392 343979947 /nfs/dbraw/zinc/97/99/47/343979947.db2.gz LMGQXJFAAKNEQI-CYBMUJFWSA-N 0 3 247.342 1.973 40 0 BDABHN Cc1cc(N(C)C)nc(C2CCN(C)CC2)n1 ZINC000072187681 178096703 /nfs/dbraw/zinc/09/67/03/178096703.db2.gz FYYWZRFGEIVNGP-UHFFFAOYSA-N 0 3 234.347 1.660 40 0 BDABHN Cc1cc2cc(CNCCO)c(=O)[nH]c2cc1C ZINC000004130521 178294696 /nfs/dbraw/zinc/29/46/96/178294696.db2.gz FDMHOMRMBFWZJK-UHFFFAOYSA-N 0 3 246.310 1.227 40 0 BDABHN CCCN[C@@H](C)C(=O)c1ccc2c(c1)OCO2 ZINC000213999023 349573866 /nfs/dbraw/zinc/57/38/66/349573866.db2.gz YFVKHKCZBSGZPE-VIFPVBQESA-N 0 3 235.283 1.986 40 0 in-vitro BDABHN O=C(CCN1CCC[C@@H](O)C1)c1ccccc1 ZINC000038438516 398279524 /nfs/dbraw/zinc/27/95/24/398279524.db2.gz VZBUWWZRBXHVJA-CYBMUJFWSA-N 0 3 233.311 1.716 40 0 BDABHN CC(C)(C)NCC(=O)Nc1ccccc1C(N)=O ZINC000005685914 342768472 /nfs/dbraw/zinc/76/84/72/342768472.db2.gz NIRBSBIPCFQJSG-UHFFFAOYSA-N 0 3 249.314 1.112 40 0 BDABHN CN(CCO)CC[C@@H]1COc2ccccc2O1 ZINC000005940997 342771775 /nfs/dbraw/zinc/77/17/75/342771775.db2.gz RLTYCLLSHWGJIQ-LLVKDONJSA-N 0 3 237.299 1.141 40 0 BDABHN Clc1ccc(OC[C@H]2CNCCO2)cc1 ZINC000011587420 342841638 /nfs/dbraw/zinc/84/16/38/342841638.db2.gz ILWYNRKIVGWHEG-LLVKDONJSA-N 0 3 227.691 1.707 40 0 BDABHN CN1C[C@H](CO)[C@H](c2ccc3c(c2)OCO3)C1 ZINC000217674139 398322732 /nfs/dbraw/zinc/32/27/32/398322732.db2.gz SWAUYCLOTDOUDN-MNOVXSKESA-N 0 3 235.283 1.053 40 0 BDABHN CC[C@@H](C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123212 343040389 /nfs/dbraw/zinc/04/03/89/343040389.db2.gz JDLXWZOSNRKHLR-MXWKQRLJSA-N 0 3 213.321 1.916 40 0 BDABHN CN[C@H](CO)c1ccc(OC(F)(F)F)cc1 ZINC000038121252 259344247 /nfs/dbraw/zinc/34/42/47/259344247.db2.gz UNYVLNYMQQMEHA-SECBINFHSA-N 0 3 235.205 1.838 40 0 BDABHN Cc1c(F)cccc1CN1CC[C@H](O)C1 ZINC000038538756 343100398 /nfs/dbraw/zinc/10/03/98/343100398.db2.gz MFZXNHCASYGCSS-NSHDSACASA-N 0 3 209.264 1.701 40 0 BDABHN COC(=O)[C@H](C)CNCc1ccccc1OC ZINC000035133619 343286320 /nfs/dbraw/zinc/28/63/20/343286320.db2.gz GZDXTCZEQXKDHF-SNVBAGLBSA-N 0 3 237.299 1.594 40 0 BDABHN COC(=O)C[C@@H](C)NCc1ccc(OC)cc1 ZINC000035748015 343303341 /nfs/dbraw/zinc/30/33/41/343303341.db2.gz IQXWTNLRCXSYSS-SNVBAGLBSA-N 0 3 237.299 1.736 40 0 BDABHN COC(=O)C[C@H](C)NCc1cccs1 ZINC000035749239 343304061 /nfs/dbraw/zinc/30/40/61/343304061.db2.gz UDWMYASFVDNWLR-QMMMGPOBSA-N 0 3 213.302 1.789 40 0 BDABHN CC(C)N(Cc1ccccn1)C(=O)[C@H](C)N ZINC000037817123 343313537 /nfs/dbraw/zinc/31/35/37/343313537.db2.gz JJIVXQCQYJIWNN-JTQLQIEISA-N 0 3 221.304 1.166 40 0 BDABHN CCN(Cc1cccc(OC)c1)C(=O)[C@H](C)N ZINC000079420902 343400722 /nfs/dbraw/zinc/40/07/22/343400722.db2.gz ITANQQUULNRCKH-JTQLQIEISA-N 0 3 236.315 1.391 40 0 BDABHN C[C@H](N)c1ccc(-c2ccncc2)[nH]c1=O ZINC000253536062 349853499 /nfs/dbraw/zinc/85/34/99/349853499.db2.gz GBYDBOPSAXQUOD-QMMMGPOBSA-N 0 3 215.256 1.869 40 0 BDABHN NCC(F)(CN)CCCc1ccccc1 ZINC000585142651 343876798 /nfs/dbraw/zinc/87/67/98/343876798.db2.gz RTGDTTODUCYVTM-UHFFFAOYSA-N 0 3 210.296 1.635 40 0 BDABHN CC(C)(C)OC(=O)C[C@H](N)c1ccncc1 ZINC000034563952 344080489 /nfs/dbraw/zinc/08/04/89/344080489.db2.gz VECWZGKIELOINM-JTQLQIEISA-N 0 3 222.288 1.813 40 0 BDABHN Cc1ccc(OCC(=O)OCCN(C)C)cc1 ZINC000005683387 178810269 /nfs/dbraw/zinc/81/02/69/178810269.db2.gz TWLMWARUSAODST-UHFFFAOYSA-N 0 3 237.299 1.479 40 0 BDABHN Cc1cccc(C)c1NC(=O)CNC1CC1 ZINC000037386657 179040368 /nfs/dbraw/zinc/04/03/68/179040368.db2.gz KUFDIURIZSYIHK-UHFFFAOYSA-N 0 3 218.300 1.994 40 0 BDABHN Cc1cccc(CNC(=O)[C@@H](N)C(C)C)c1 ZINC000011958361 179087421 /nfs/dbraw/zinc/08/74/21/179087421.db2.gz LOIVQEWLPUQADU-LBPRGKRZSA-N 0 3 220.316 1.595 40 0 BDABHN Cc1cccc(CN2CC[C@@H]3NC(=O)CC[C@@H]32)c1 ZINC000096186191 179082770 /nfs/dbraw/zinc/08/27/70/179082770.db2.gz WHIREDCXKRHTAY-KBPBESRZSA-N 0 3 244.338 1.848 40 0 BDABHN Nc1cnc(Cl)nc1NCCN1CCCC1 ZINC000038538632 348709846 /nfs/dbraw/zinc/70/98/46/348709846.db2.gz WHJCYYFLTYFJRV-UHFFFAOYSA-N 0 3 241.726 1.220 40 0 BDABHN CSc1ncc(CNC[C@@H]2CCCO2)cn1 ZINC000062717210 259407341 /nfs/dbraw/zinc/40/73/41/259407341.db2.gz JGOXWPKHGWCVGI-JTQLQIEISA-N 0 3 239.344 1.467 40 0 BDABHN CCNc1ncc(CNC(C)(C)C)cn1 ZINC000062717513 259407599 /nfs/dbraw/zinc/40/75/99/259407599.db2.gz BSWWMDZHTUMVEK-UHFFFAOYSA-N 0 3 208.309 1.797 40 0 BDABHN Cc1nnc([C@H](N)Cc2ccccc2)[nH]1 ZINC000048630507 180052440 /nfs/dbraw/zinc/05/24/40/180052440.db2.gz HKVILAHXKCWSBA-SNVBAGLBSA-N 0 3 202.261 1.356 40 0 BDABHN Cc1nnc([C@H]([NH3+])Cc2ccccc2)[n-]1 ZINC000048630507 180052442 /nfs/dbraw/zinc/05/24/42/180052442.db2.gz HKVILAHXKCWSBA-SNVBAGLBSA-N 0 3 202.261 1.356 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1ccccc1Cl ZINC000011958388 188279687 /nfs/dbraw/zinc/27/96/87/188279687.db2.gz GRVJWTPBSXHZPC-NSHDSACASA-N 0 3 240.734 1.940 40 0 BDABHN COc1ccc(CN2CC[C@H](O)C2)cc1C ZINC000038538902 188283020 /nfs/dbraw/zinc/28/30/20/188283020.db2.gz FQIZILXRTMZPTH-LBPRGKRZSA-N 0 3 221.300 1.570 40 0 BDABHN Cc1nc(N)c2ccc([C@H]3CCCCN3)nc2n1 ZINC000072343707 188306907 /nfs/dbraw/zinc/30/69/07/188306907.db2.gz ZYGFQLMTQQGZGR-SNVBAGLBSA-N 0 3 243.314 1.730 40 0 BDABHN Fc1cncc(-c2noc([C@@H]3CCCN3)n2)c1 ZINC000095096660 181019579 /nfs/dbraw/zinc/01/95/79/181019579.db2.gz RVMAHWKEJOQJBY-VIFPVBQESA-N 0 3 234.234 1.695 40 0 BDABHN N[C@H](CC(=O)NC[C@H]1CCCO1)c1ccccc1 ZINC000019440019 355331479 /nfs/dbraw/zinc/33/14/79/355331479.db2.gz DMZJZKJDHOFBDB-CHWSQXEVSA-N 0 3 248.326 1.372 40 0 BDABHN N[C@H]1c2cc(Br)ccc2C[C@@H]1O ZINC000039941416 491110636 /nfs/dbraw/zinc/11/06/36/491110636.db2.gz BCTITPKCHCGPPC-IUCAKERBSA-N 0 3 228.089 1.366 40 0 BDABHN N[C@@H]1c2cc(Br)ccc2C[C@@H]1O ZINC000039941417 491110674 /nfs/dbraw/zinc/11/06/74/491110674.db2.gz BCTITPKCHCGPPC-DTWKUNHWSA-N 0 3 228.089 1.366 40 0 BDABHN CC(C)c1nc([C@@H](N)c2ccccc2)n[nH]1 ZINC000041058535 358730998 /nfs/dbraw/zinc/73/09/98/358730998.db2.gz HRAFWOQXOVNDHY-JTQLQIEISA-N 0 3 216.288 1.976 40 0 BDABHN NCC(=O)NCc1cccc(Br)c1 ZINC000042419086 181353169 /nfs/dbraw/zinc/35/31/69/181353169.db2.gz QBIJYMCFNCHRIN-UHFFFAOYSA-N 0 3 243.104 1.024 40 0 BDABHN NCC(=O)NCc1cc(Cl)ccc1Cl ZINC000079420205 181353701 /nfs/dbraw/zinc/35/37/01/181353701.db2.gz UJGBCCWGIFLRMM-UHFFFAOYSA-N 0 3 233.098 1.568 40 0 BDABHN NCC(=O)NCc1c(F)cccc1Cl ZINC000057498054 181354163 /nfs/dbraw/zinc/35/41/63/181354163.db2.gz FIJVYFYSKZBXBI-UHFFFAOYSA-N 0 3 216.643 1.054 40 0 BDABHN CC[C@@H](O)c1cnc(N2CCNCC2)cc1C ZINC000072223578 259532547 /nfs/dbraw/zinc/53/25/47/259532547.db2.gz AXQZRDVYCKTUEF-GFCCVEGCSA-N 0 3 235.331 1.243 40 0 BDABHN OC1(c2ccc(F)c(C(F)(F)F)c2)CNC1 ZINC000228403831 372024111 /nfs/dbraw/zinc/02/41/11/372024111.db2.gz AJTDUAKDFQXFQV-UHFFFAOYSA-N 0 3 235.180 1.635 40 0 BDABHN CCCN1CCc2nc(N)nc(C)c2C1 ZINC000049474126 169208809 /nfs/dbraw/zinc/20/88/09/169208809.db2.gz LIQHPMBXVFSFFM-UHFFFAOYSA-N 0 3 206.293 1.135 40 0 BDABHN c1nc([C@@H]2CCCN2)n(-c2ccccn2)n1 ZINC000096524328 183387768 /nfs/dbraw/zinc/38/77/68/183387768.db2.gz GARHAOKQBBJAGY-VIFPVBQESA-N 0 3 215.260 1.087 40 0 BDABHN CC(C)N(Cc1cccc(F)c1)C(=O)CN ZINC000076611691 384061589 /nfs/dbraw/zinc/06/15/89/384061589.db2.gz GPPPQBNSNKJFIP-UHFFFAOYSA-N 0 3 224.279 1.521 40 0 BDABHN Clc1ccccc1C[C@H]1CNCCO1 ZINC000071518403 384113652 /nfs/dbraw/zinc/11/36/52/384113652.db2.gz UEJPPPXUQJCYHS-JTQLQIEISA-N 0 3 211.692 1.871 40 0 BDABHN C[C@H](c1ccccn1)N(C(=O)[C@H](C)N)C1CC1 ZINC000079421831 384142461 /nfs/dbraw/zinc/14/24/61/384142461.db2.gz LLNYCCIGAWZCIQ-VHSXEESVSA-N 0 3 233.315 1.481 40 0 BDABHN CC(C)N1CC(c2[nH]nc3ncccc32)C1 ZINC000072381397 384216177 /nfs/dbraw/zinc/21/61/77/384216177.db2.gz FTWKEJOCKGDJMS-UHFFFAOYSA-N 0 3 216.288 1.766 40 0 BDABHN CNc1nccnc1[C@@H]1CCCN(C)C1 ZINC000072381226 384216737 /nfs/dbraw/zinc/21/67/37/384216737.db2.gz QKQKYMXOHYITPZ-SECBINFHSA-N 0 3 206.293 1.328 40 0 BDABHN c1cncc(COC[C@@H]2CC[C@@H]3NCCO[C@H]23)c1 ZINC000096250114 384445139 /nfs/dbraw/zinc/44/51/39/384445139.db2.gz MSMJEAVQQBLCMH-MELADBBJSA-N 0 3 248.326 1.365 40 0 BDABHN NCc1cccc(F)c1N1CCOCC1 ZINC000082641316 384514251 /nfs/dbraw/zinc/51/42/51/384514251.db2.gz FQDLPNIVAJBIJH-UHFFFAOYSA-N 0 3 210.252 1.121 40 0 BDABHN COc1c2c(cc3c1CCNC3)OCO2 ZINC000238388965 384592464 /nfs/dbraw/zinc/59/24/64/384592464.db2.gz FWGHBUMHNWYXMH-UHFFFAOYSA-N 0 3 207.229 1.070 40 0 BDABHN Cn1ncc2c1CNC[C@@H]2COc1cccnc1 ZINC000306129131 384665530 /nfs/dbraw/zinc/66/55/30/384665530.db2.gz HVJABHRJGBLZBQ-SNVBAGLBSA-N 0 3 244.298 1.081 40 0 BDABHN c1cn2c(n1)CNC[C@@H](COCC1CC1)C2 ZINC000101143385 384665994 /nfs/dbraw/zinc/66/59/94/384665994.db2.gz BIWIEVUNJMOZBT-LLVKDONJSA-N 0 3 221.304 1.029 40 0 BDABHN c1cn2c(n1)CNC[C@H](COCC1CC1)C2 ZINC000101143383 384667391 /nfs/dbraw/zinc/66/73/91/384667391.db2.gz BIWIEVUNJMOZBT-NSHDSACASA-N 0 3 221.304 1.029 40 0 BDABHN CN(C)C[C@@H]1c2ccccc2CCN1C ZINC000022029649 384723499 /nfs/dbraw/zinc/72/34/99/384723499.db2.gz FTDUASQTTRDXDB-CYBMUJFWSA-N 0 3 204.317 1.777 40 0 BDABHN CC(C)CCOCc1c(CN)cnn1C ZINC000408715255 384699481 /nfs/dbraw/zinc/69/94/81/384699481.db2.gz AGSXAKHEHUDCKO-UHFFFAOYSA-N 0 3 211.309 1.442 40 0 BDABHN CN(Cc1c(CN)cnn1C)c1ccccc1 ZINC000408716130 384700881 /nfs/dbraw/zinc/70/08/81/384700881.db2.gz JFXAARORMGYHTL-UHFFFAOYSA-N 0 3 230.315 1.515 40 0 BDABHN COc1nc(C(F)(F)F)cc2c1CCNC2 ZINC000090555667 384901419 /nfs/dbraw/zinc/90/14/19/384901419.db2.gz JGYNDJDEWPSXGJ-UHFFFAOYSA-N 0 3 232.205 1.755 40 0 BDABHN CC(C)[C@H]([NH3+])c1nnc(-c2ccco2)[n-]1 ZINC000095534696 385045529 /nfs/dbraw/zinc/04/55/29/385045529.db2.gz XKEGGZNCYOFMDO-QMMMGPOBSA-N 0 3 206.249 1.721 40 0 BDABHN CC(C)N1CCN(c2ccc([C@H](C)O)cn2)CC1 ZINC000072225611 385125223 /nfs/dbraw/zinc/12/52/23/385125223.db2.gz OFVVRQQCGDDLAK-LBPRGKRZSA-N 0 3 249.358 1.665 40 0 BDABHN CCc1c(CN)nnn1Cc1ccccc1F ZINC000062287126 385088977 /nfs/dbraw/zinc/08/89/77/385088977.db2.gz ZRWGITOKVDABHW-UHFFFAOYSA-N 0 3 234.278 1.487 40 0 BDABHN CN1c2ccc(F)cc2C(=O)N[C@@]12CCCNC2 ZINC000096516601 385259706 /nfs/dbraw/zinc/25/97/06/385259706.db2.gz HAAKPQPJPXWRGC-ZDUSSCGKSA-N 0 3 249.289 1.085 40 0 BDABHN NCc1ccnc(OCC2CC(F)(F)C2)c1 ZINC000409424606 385333764 /nfs/dbraw/zinc/33/37/64/385333764.db2.gz HFNKWSBXJLEHFT-UHFFFAOYSA-N 0 3 228.242 1.964 40 0 BDABHN CNc1cc(C)nc([C@]2(C)CCCN2)n1 ZINC000257211952 385751872 /nfs/dbraw/zinc/75/18/72/385751872.db2.gz CBFOBVPVDYRHNQ-NSHDSACASA-N 0 3 206.293 1.425 40 0 BDABHN Nc1ncnc2nc([C@@H]3CCCCN3)ccc12 ZINC000257280298 385758370 /nfs/dbraw/zinc/75/83/70/385758370.db2.gz OKIMFEIOKFXIBT-VIFPVBQESA-N 0 3 229.287 1.422 40 0 BDABHN C[C@@H]1CCCCN1c1ccncc1CN ZINC000088114675 386823145 /nfs/dbraw/zinc/82/31/45/386823145.db2.gz SIOYKWWMUXARSI-SNVBAGLBSA-N 0 3 205.305 1.919 40 0 BDABHN CC(C)(C)OC(=O)N[C@@H]1CCN(CC2CC2)C1 ZINC000067800943 387855811 /nfs/dbraw/zinc/85/58/11/387855811.db2.gz GOLIFRGHZSFNBN-LLVKDONJSA-N 0 3 240.347 1.995 40 0 BDABHN CCOC[C@H]1CNCc2cnn(CC)c21 ZINC000306144721 388629483 /nfs/dbraw/zinc/62/94/83/388629483.db2.gz ZMYZAKVSHOKPJJ-SNVBAGLBSA-N 0 3 209.293 1.126 40 0 BDABHN CNc1cc(C)nc([C@@H]2CNCCO2)c1 ZINC000257342056 388698035 /nfs/dbraw/zinc/69/80/35/388698035.db2.gz ZMWVRWQHGJLVKL-NSHDSACASA-N 0 3 207.277 1.093 40 0 BDABHN CCC[C@@H](NC)C(=O)c1cccc2c1OCO2 ZINC000095215391 388761057 /nfs/dbraw/zinc/76/10/57/388761057.db2.gz VLOXGPWMPMAHSR-SNVBAGLBSA-N 0 3 235.283 1.986 40 0 in-vitro BDABHN CC(C)(C)OC(=O)CC[C@@H]1COCCN1 ZINC000002527114 388842643 /nfs/dbraw/zinc/84/26/43/388842643.db2.gz ZKXCNRADZYJAOG-SECBINFHSA-N 0 3 215.293 1.097 40 0 BDABHN COc1ccc(OC)c(N2CCNCC2)c1 ZINC000011632569 132320047 /nfs/dbraw/zinc/32/00/47/132320047.db2.gz IZFHRJZAZNTUOI-UHFFFAOYSA-N 0 3 222.288 1.113 40 0 in-vivo BDABHN Nc1ccc(N2CCNCC2)c2ccncc12 ZINC000019721739 132326214 /nfs/dbraw/zinc/32/62/14/132326214.db2.gz CIVPANDBEFVUOR-UHFFFAOYSA-N 0 3 228.299 1.227 40 0 BDABHN CC(C)OCCCNCc1cnn(C)c1 ZINC000020198429 167223221 /nfs/dbraw/zinc/22/32/21/167223221.db2.gz GPNCSAXQXZGTNI-UHFFFAOYSA-N 0 3 211.309 1.325 40 0 BDABHN CC(C)OCCCNCc1ccnn1C ZINC000036901289 167222342 /nfs/dbraw/zinc/22/23/42/167222342.db2.gz AOWVFIBAGRWFRO-UHFFFAOYSA-N 0 3 211.309 1.325 40 0 BDABHN COC(=O)[C@]12CC1C(=O)c1cc(F)ccc1O2 ZINC000103702538 411451258 /nfs/dbraw/zinc/45/12/58/411451258.db2.gz DPMOBOCMRVWCJX-PELKAZGASA-N 0 3 236.198 1.333 40 0 BDABHN CC[C@H](C)[C@@H](N)C(=O)N1CCCCCC1 ZINC000019502836 171370332 /nfs/dbraw/zinc/37/03/32/171370332.db2.gz YRLGNCQASLTTNG-WDEREUQCSA-N 0 3 212.337 1.762 40 0 BDABHN CCn1ncc(-c2cc(CNC)on2)c1C ZINC000035655524 172251364 /nfs/dbraw/zinc/25/13/64/172251364.db2.gz UDAFPGCAJSOIQD-UHFFFAOYSA-N 0 3 220.276 1.586 40 0 BDABHN CN1CCC[C@H](Oc2ccccc2N)C1 ZINC000096526668 173046488 /nfs/dbraw/zinc/04/64/88/173046488.db2.gz FCZORDGDGCCCRP-JTQLQIEISA-N 0 3 206.289 1.742 40 0 BDABHN CN1CCC[C@H]1c1cnc(-c2ccnn2C)cn1 ZINC000257240668 173059574 /nfs/dbraw/zinc/05/95/74/173059574.db2.gz HUOYWDDKHXRFLB-LBPRGKRZSA-N 0 3 243.314 1.644 40 0 BDABHN CNCc1nc2cc(Cl)ccc2n1C ZINC000020220267 173396038 /nfs/dbraw/zinc/39/60/38/173396038.db2.gz DDHTUTQCIFIMSP-UHFFFAOYSA-N 0 3 209.680 1.946 40 0 BDABHN COC(=O)[C@H](CN)c1c[nH]c2ccccc21 ZINC000021990077 173796543 /nfs/dbraw/zinc/79/65/43/173796543.db2.gz SXWBIFYGTMDPFI-SECBINFHSA-N 0 3 218.256 1.383 40 0 BDABHN COCCCNCc1ccnn1CC(C)C ZINC000256052761 174247991 /nfs/dbraw/zinc/24/79/91/174247991.db2.gz ONYDYIODKTWIPS-UHFFFAOYSA-N 0 3 225.336 1.665 40 0 BDABHN COCCCNCc1cnn(CC(F)F)c1C ZINC000256050751 174248468 /nfs/dbraw/zinc/24/84/68/174248468.db2.gz GINXIAFILHGFRO-UHFFFAOYSA-N 0 3 247.289 1.583 40 0 BDABHN COCCN1CCNC[C@H]1c1ccccc1 ZINC000062610209 174311446 /nfs/dbraw/zinc/31/14/46/174311446.db2.gz VMVJJJQWCYNFFH-ZDUSSCGKSA-N 0 3 220.316 1.279 40 0 BDABHN COCCNCc1cccc(C)c1OC ZINC000095094812 174335927 /nfs/dbraw/zinc/33/59/27/174335927.db2.gz QWRAPTSEZRRMQF-UHFFFAOYSA-N 0 3 209.289 1.740 40 0 BDABHN COc1ccc(-n2cnc(CN)c2)cc1 ZINC000082531861 175044636 /nfs/dbraw/zinc/04/46/36/175044636.db2.gz DXRVOCIBBQFHCV-UHFFFAOYSA-N 0 3 203.245 1.340 40 0 BDABHN COc1ccc(CNC2CC2)c(OC)c1OC ZINC000008473491 175105593 /nfs/dbraw/zinc/10/55/93/175105593.db2.gz AULJYXGEDLXIFJ-UHFFFAOYSA-N 0 3 237.299 1.964 40 0 BDABHN COc1cccc(-c2noc3c2CNCC3)c1 ZINC000019200445 175238982 /nfs/dbraw/zinc/23/89/82/175238982.db2.gz AXEZHAAUJFWFCB-UHFFFAOYSA-N 0 3 230.267 1.996 40 0 BDABHN COc1ccccc1NC(=O)[C@H]1CCCN(C)C1 ZINC000082325707 175336966 /nfs/dbraw/zinc/33/69/66/175336966.db2.gz OPMVFKFQZWUDQY-NSHDSACASA-N 0 3 248.326 1.976 40 0 BDABHN C[C@@H]1CCC[C@@H](C(=O)N2CCCCCC2)N1 ZINC000019425425 176112493 /nfs/dbraw/zinc/11/24/93/176112493.db2.gz PTALNMZSELWVIG-NEPJUHHUSA-N 0 3 224.348 1.920 40 0 BDABHN C[C@H](c1ccccn1)N1CCC[C@@H](O)C1 ZINC000095089040 177043440 /nfs/dbraw/zinc/04/34/40/177043440.db2.gz IKDJNGOSFJDSOY-GHMZBOCLSA-N 0 3 206.289 1.599 40 0 BDABHN C[C@H]1CNC[C@H](C)N1C(=O)c1ccccc1 ZINC000001750996 177286281 /nfs/dbraw/zinc/28/62/81/177286281.db2.gz XAAAKCZAALLCJD-QWRGUYRKSA-N 0 3 218.300 1.509 40 0 BDABHN C[C@H]1C[C@H](N)c2ccccc2S1(=O)=O ZINC000035752097 177364533 /nfs/dbraw/zinc/36/45/33/177364533.db2.gz ZGKBUKWATUFQGG-CBAPKCEASA-N 0 3 211.286 1.252 40 0 BDABHN CCNCc1ccccc1C(=O)OCC ZINC000228946738 520005885 /nfs/dbraw/zinc/00/58/85/520005885.db2.gz NQTYSLWMTJFJQR-UHFFFAOYSA-N 0 3 207.273 1.973 40 0 BDABHN CN1CCC(C(=O)NCc2ccccc2)CC1 ZINC000072835557 398188500 /nfs/dbraw/zinc/18/85/00/398188500.db2.gz CGCKGRDPDMIMAJ-UHFFFAOYSA-N 0 3 232.327 1.645 40 0 BDABHN NCc1cncn1Cc1ccc(F)cc1 ZINC000076639632 398244397 /nfs/dbraw/zinc/24/43/97/398244397.db2.gz IJBBBRBTDVEQDE-UHFFFAOYSA-N 0 3 205.236 1.529 40 0 BDABHN OC[C@@H](c1cccc(F)c1)N1CCCC1 ZINC000070453019 259313543 /nfs/dbraw/zinc/31/35/43/259313543.db2.gz JDUPQEBKXOXKTP-LBPRGKRZSA-N 0 3 209.264 1.955 40 0 BDABHN CCOc1cc(CNC[C@@H](C)O)ccc1OC ZINC000008254355 342797345 /nfs/dbraw/zinc/79/73/45/342797345.db2.gz LMMYOKIGQFGZSX-SNVBAGLBSA-N 0 3 239.315 1.564 40 0 BDABHN CCOc1ccc(CNCCO)cc1OC ZINC000008324696 342797911 /nfs/dbraw/zinc/79/79/11/342797911.db2.gz VUEJAHARCKFUBP-UHFFFAOYSA-N 0 3 225.288 1.176 40 0 BDABHN CC(=O)[C@@H](N)CCC(=O)OCc1ccccc1 ZINC000200989720 342798639 /nfs/dbraw/zinc/79/86/39/342798639.db2.gz LQQGCHIMNKORKR-LBPRGKRZSA-N 0 3 235.283 1.426 40 0 BDABHN COC(CNCc1cccc2[nH]ccc21)OC ZINC000015423472 342896027 /nfs/dbraw/zinc/89/60/27/342896027.db2.gz LPOLWWCPNRYSBQ-UHFFFAOYSA-N 0 3 234.299 1.876 40 0 BDABHN NCc1c2c(c(-c3ccccc3)[nH]c1=O)CCC2 ZINC000217545853 398321714 /nfs/dbraw/zinc/32/17/14/398321714.db2.gz KOHLGEUDMGCUEX-UHFFFAOYSA-N 0 3 240.306 1.989 40 0 BDABHN COc1ccc(C)cc1CNCCCCO ZINC000095094915 346900324 /nfs/dbraw/zinc/90/03/24/346900324.db2.gz KWCQKHCUASDJRW-UHFFFAOYSA-N 0 3 223.316 1.866 40 0 BDABHN COC(=O)[C@@H](C)CNCc1cccs1 ZINC000035133444 343285838 /nfs/dbraw/zinc/28/58/38/343285838.db2.gz GETWSJVTSCAPOK-QMMMGPOBSA-N 0 3 213.302 1.647 40 0 BDABHN CCN(Cc1cccc(C)c1)C(=O)CN ZINC000037808633 343312674 /nfs/dbraw/zinc/31/26/74/343312674.db2.gz MEWBVEDILBTOOL-UHFFFAOYSA-N 0 3 206.289 1.302 40 0 BDABHN C[C@H](c1ccc(F)cc1)N(C)C(=O)[C@H](C)N ZINC000037802966 343313237 /nfs/dbraw/zinc/31/32/37/343313237.db2.gz JYCDSWHICBANAY-DTWKUNHWSA-N 0 3 224.279 1.692 40 0 BDABHN C[C@@H](Cn1cc(CN)nn1)c1ccccc1 ZINC000384710615 343810301 /nfs/dbraw/zinc/81/03/01/343810301.db2.gz GHVPHJLDKHBVQE-JTQLQIEISA-N 0 3 216.288 1.541 40 0 BDABHN NCCn1nc(-c2cccc(Cl)c2)ccc1=O ZINC000575622378 343869762 /nfs/dbraw/zinc/86/97/62/343869762.db2.gz KNRJCQBNYBXKJN-UHFFFAOYSA-N 0 3 249.701 1.522 40 0 BDABHN Cc1ccc(-c2ccc(=O)n(CCN)n2)s1 ZINC000575622713 343874809 /nfs/dbraw/zinc/87/48/09/343874809.db2.gz RBCLGTYRZDBFFS-UHFFFAOYSA-N 0 3 235.312 1.239 40 0 BDABHN Cc1cnc(NC(=O)[C@@H](N)C(C)C)s1 ZINC000019435030 347020375 /nfs/dbraw/zinc/02/03/75/347020375.db2.gz PBGIZPSZAFRNPN-ZETCQYMHSA-N 0 3 213.306 1.373 40 0 BDABHN CC[C@@H](C)[C@@H](N)C(=O)NCc1ccccn1 ZINC000019519643 347023939 /nfs/dbraw/zinc/02/39/39/347023939.db2.gz SBCMBPWGCXAFCF-MWLCHTKSSA-N 0 3 221.304 1.071 40 0 BDABHN 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/nfs/dbraw/zinc/31/84/73/368318473.db2.gz GJKKQZRBXZTOFB-OLZOCXBDSA-N 0 3 230.311 1.397 40 0 BDABHN CC(C)N1CC[C@@H](c2cc(CCO)on2)C1 ZINC000205701206 368359873 /nfs/dbraw/zinc/35/98/73/368359873.db2.gz OWMWJHWZIGYGAT-SNVBAGLBSA-N 0 3 224.304 1.407 40 0 BDABHN OCCN(Cc1cccs1)C[C@H]1CCOC1 ZINC000013997456 183069619 /nfs/dbraw/zinc/06/96/19/183069619.db2.gz ATHJADXEKOGRAI-LLVKDONJSA-N 0 3 241.356 1.579 40 0 BDABHN OCC[C@@H]1CNCc2ccc(Cl)cc21 ZINC000095884224 183095914 /nfs/dbraw/zinc/09/59/14/183095914.db2.gz QOXXDULXUFIWDV-SECBINFHSA-N 0 3 211.692 1.909 40 0 BDABHN OC[C@H](c1cccnc1)N1CCCCC1 ZINC000041215097 183145080 /nfs/dbraw/zinc/14/50/80/183145080.db2.gz HHZLWFMZJAHOPV-GFCCVEGCSA-N 0 3 206.289 1.601 40 0 BDABHN CN(C)CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000005509009 384119144 /nfs/dbraw/zinc/11/91/44/384119144.db2.gz FLMRCMWDPRPBGI-CHWSQXEVSA-N 0 3 232.327 1.468 40 0 BDABHN CC(C)N(C(=O)[C@H](C)N)[C@@H](C)c1nccs1 ZINC000079436381 384146585 /nfs/dbraw/zinc/14/65/85/384146585.db2.gz XLQOPXWGRQOJGM-IUCAKERBSA-N 0 3 241.360 1.788 40 0 BDABHN CC(C)N(CCO)[C@@H](C)c1ccccn1 ZINC000079421735 384144274 /nfs/dbraw/zinc/14/42/74/384144274.db2.gz YFGBJFKWCOZWES-NSHDSACASA-N 0 3 208.305 1.845 40 0 BDABHN CC[C@H](c1ccccc1)N(C)C(=O)[C@H](C)N ZINC000079421258 384144898 /nfs/dbraw/zinc/14/48/98/384144898.db2.gz DCHFAJJXEQGGDU-CMPLNLGQSA-N 0 3 220.316 1.943 40 0 BDABHN COc1ccc(CNC[C@H](C)O)c(OC)c1 ZINC000008498027 384204320 /nfs/dbraw/zinc/20/43/20/384204320.db2.gz AAQKZKGMNFUSBM-VIFPVBQESA-N 0 3 225.288 1.174 40 0 BDABHN CNc1cc([C@@H]2CCCN(C)C2)nc(C)n1 ZINC000072350702 384211796 /nfs/dbraw/zinc/21/17/96/384211796.db2.gz OHMLIHDAHRFOAG-SNVBAGLBSA-N 0 3 220.320 1.636 40 0 BDABHN CN(C)c1cc([C@H]2CCCN2C)ccn1 ZINC000072381250 384217639 /nfs/dbraw/zinc/21/76/39/384217639.db2.gz ZDQAUSSZYFTLRN-LLVKDONJSA-N 0 3 205.305 1.914 40 0 BDABHN Cc1ccc(C)c(-n2cnc(CN)c2)c1 ZINC000082531496 384222528 /nfs/dbraw/zinc/22/25/28/384222528.db2.gz MSTUZAZDAKMKHZ-UHFFFAOYSA-N 0 3 201.273 1.948 40 0 BDABHN 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384428509 /nfs/dbraw/zinc/42/85/09/384428509.db2.gz XXQFJNGEJZPGJL-CQSZACIVSA-N 0 3 248.326 1.914 40 0 BDABHN COc1ncnc2c1CCN(CC1CC1)CC2 ZINC000096058748 384432327 /nfs/dbraw/zinc/43/23/27/384432327.db2.gz SEYDYSAFMLWWCE-UHFFFAOYSA-N 0 3 233.315 1.296 40 0 BDABHN Cc1ccc(CN2C[C@@H]3[C@H](C2)CNC(=O)[C@@H]3C)o1 ZINC000096092769 384434844 /nfs/dbraw/zinc/43/48/44/384434844.db2.gz PNCSJVBFDKKJNW-MDZLAQPJSA-N 0 3 248.326 1.402 40 0 BDABHN O=C1NCC[C@@]12CCCN(Cc1ccoc1)C2 ZINC000096223789 384442025 /nfs/dbraw/zinc/44/20/25/384442025.db2.gz VFEGKQAGVQMSTH-CYBMUJFWSA-N 0 3 234.299 1.382 40 0 BDABHN c1ccn(Cc2ncn3c2CNCCC3)c1 ZINC000101144992 384665966 /nfs/dbraw/zinc/66/59/66/384665966.db2.gz SYUGSIVOXKLQLQ-UHFFFAOYSA-N 0 3 216.288 1.226 40 0 BDABHN CC(C)c1nsc(N2CCNCC2)n1 ZINC000083650255 384786678 /nfs/dbraw/zinc/78/66/78/384786678.db2.gz FPKGXUVCJONZOI-UHFFFAOYSA-N 0 3 212.322 1.071 40 0 BDABHN CCN1CCN(c2cc(C)ccc2N)CC1 ZINC000084491663 384873529 /nfs/dbraw/zinc/87/35/29/384873529.db2.gz 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Cc1c[nH]c([C@@H]2CCN(Cc3c[nH]cn3)C2)n1 ZINC000257238757 385755644 /nfs/dbraw/zinc/75/56/44/385755644.db2.gz HMKFLVXJMBSEHP-SNVBAGLBSA-N 0 3 231.303 1.431 40 0 BDABHN Cc1c[nH]c([C@@H]2CCN(Cc3cnc[nH]3)C2)n1 ZINC000257238757 385755646 /nfs/dbraw/zinc/75/56/46/385755646.db2.gz HMKFLVXJMBSEHP-SNVBAGLBSA-N 0 3 231.303 1.431 40 0 BDABHN Cn1cccc1CN1CC[C@@H](c2cc[nH]n2)C1 ZINC000257305977 385761204 /nfs/dbraw/zinc/76/12/04/385761204.db2.gz SSIFOJVDHHCWRA-LLVKDONJSA-N 0 3 230.315 1.738 40 0 BDABHN COC(=O)c1ccc2c(c1)OCC[C@]21CCN1 ZINC000306145511 385994611 /nfs/dbraw/zinc/99/46/11/385994611.db2.gz HGIMZXDCWJMDFL-CYBMUJFWSA-N 0 3 233.267 1.444 40 0 BDABHN Cc1ccc(CCC(=O)NCCN(C)C)cc1C ZINC000225701400 386212956 /nfs/dbraw/zinc/21/29/56/386212956.db2.gz PTTLKZCOMYMVRL-UHFFFAOYSA-N 0 3 248.370 1.914 40 0 BDABHN Cc1c(CN)nnn1-c1cccnc1Cl ZINC000328579762 386528078 /nfs/dbraw/zinc/52/80/78/386528078.db2.gz ZXLOZFMZEXXWKF-UHFFFAOYSA-N 0 3 223.667 1.083 40 0 BDABHN c1cncc(COC[C@@H]2CC[C@@H]3NCCO[C@@H]23)c1 ZINC000247846112 386734917 /nfs/dbraw/zinc/73/49/17/386734917.db2.gz MSMJEAVQQBLCMH-IHRRRGAJSA-N 0 3 248.326 1.365 40 0 BDABHN CC(C)n1cc(CNCCCCO)cn1 ZINC000193254073 387850769 /nfs/dbraw/zinc/85/07/69/387850769.db2.gz UBOWBBUJTRGCIP-UHFFFAOYSA-N 0 3 211.309 1.326 40 0 BDABHN CC(C)n1nccc1CNCCCCO ZINC000256050303 387858734 /nfs/dbraw/zinc/85/87/34/387858734.db2.gz DOAPWHXSZUXBPV-UHFFFAOYSA-N 0 3 211.309 1.326 40 0 BDABHN CCCn1cc(CNC[C@@H]2CCCO2)c(C)n1 ZINC000256052392 387860669 /nfs/dbraw/zinc/86/06/69/387860669.db2.gz NDIFJXAFOZPGQW-ZDUSSCGKSA-N 0 3 237.347 1.870 40 0 BDABHN CCCn1nc(C)cc1CNCCOC ZINC000256052975 387861052 /nfs/dbraw/zinc/86/10/52/387861052.db2.gz PMGMPRPTOBOAIG-UHFFFAOYSA-N 0 3 211.309 1.338 40 0 BDABHN COC[C@@H]1CNCc2cn(CC3CCCC3)nc21 ZINC000107492387 388616827 /nfs/dbraw/zinc/61/68/27/388616827.db2.gz SJZVCVDONMXWEM-ZDUSSCGKSA-N 0 3 249.358 1.907 40 0 BDABHN CN1C[C@@H](CO)[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000225609312 388623100 /nfs/dbraw/zinc/62/31/00/388623100.db2.gz SWAUYCLOTDOUDN-WDEREUQCSA-N 0 3 235.283 1.053 40 0 BDABHN CCO[C@H](CN)c1cc(OC)ccc1OC ZINC000062711874 388655456 /nfs/dbraw/zinc/65/54/56/388655456.db2.gz OJQIMKNDQFHTSQ-GFCCVEGCSA-N 0 3 225.288 1.740 40 0 BDABHN N[C@@H]1CCCc2[nH]nc(C(F)(F)F)c21 ZINC000082825930 388731725 /nfs/dbraw/zinc/73/17/25/388731725.db2.gz FOXVBBIJILXKSI-SCSAIBSYSA-N 0 3 205.183 1.765 40 0 BDABHN Cc1nc([C@H](N)c2ccc(C)cc2)n[nH]1 ZINC000095534069 388777545 /nfs/dbraw/zinc/77/75/45/388777545.db2.gz ACBWLASJFWAAEI-SNVBAGLBSA-N 0 3 202.261 1.470 40 0 BDABHN Cc1ccnc(N2CCNCC2)c1Cl ZINC000029463497 132267584 /nfs/dbraw/zinc/26/75/84/132267584.db2.gz GYLDNNSIAUVXSR-UHFFFAOYSA-N 0 3 211.696 1.453 40 0 BDABHN COC(=O)c1cccc(N2CCNC[C@H]2C)c1 ZINC000039952482 132347087 /nfs/dbraw/zinc/34/70/87/132347087.db2.gz PXFHTEAJPZCKCT-SNVBAGLBSA-N 0 3 234.299 1.271 40 0 BDABHN NC[C@@H](c1ccc(F)c(F)c1)N1CCOCC1 ZINC000022219763 398124417 /nfs/dbraw/zinc/12/44/17/398124417.db2.gz UPWKFLIJBSTMSC-LBPRGKRZSA-N 0 3 242.269 1.297 40 0 BDABHN CC(C)OC[C@H](O)CNCc1ccccc1 ZINC000026897421 167270081 /nfs/dbraw/zinc/27/00/81/167270081.db2.gz QLYVFSDZZWKAMM-CYBMUJFWSA-N 0 3 223.316 1.562 40 0 BDABHN CCN1CCc2nc(NC#N)nc(C)c2C1 ZINC000049474134 170025851 /nfs/dbraw/zinc/02/58/51/170025851.db2.gz WSSJPEJGBVIPEX-UHFFFAOYSA-N 0 3 217.276 1.056 40 0 BDABHN CCOCCCNCc1ccnn1C(F)F ZINC000256050152 170381761 /nfs/dbraw/zinc/38/17/61/170381761.db2.gz CYALCPUVYNNTEH-UHFFFAOYSA-N 0 3 233.262 1.794 40 0 BDABHN CCOCCCNCc1cn(C)nc1C ZINC000125910070 170381912 /nfs/dbraw/zinc/38/19/12/170381912.db2.gz MTDMEKKJNOKIEA-UHFFFAOYSA-N 0 3 211.309 1.245 40 0 BDABHN CCOCCN1CCC[C@@H](Cc2cc[nH]n2)C1 ZINC000257253365 170397577 /nfs/dbraw/zinc/39/75/77/170397577.db2.gz JYPGHPLGFHOVRY-LBPRGKRZSA-N 0 3 237.347 1.701 40 0 BDABHN CN1c2c(cccc2F)C2(CCN(C)CC2)C1=O ZINC000105050095 173002416 /nfs/dbraw/zinc/00/24/16/173002416.db2.gz AVXIHQDTIBNZBI-UHFFFAOYSA-N 0 3 248.301 1.766 40 0 BDABHN CN1CCC2(CCCN2C(=O)c2ccno2)CC1 ZINC000096075383 173003415 /nfs/dbraw/zinc/00/34/15/173003415.db2.gz RQWVBMZJASZTAW-UHFFFAOYSA-N 0 3 249.314 1.375 40 0 BDABHN CN1CC[C@H](c2nnc(-c3ccncc3)o2)C1 ZINC000049169574 173158065 /nfs/dbraw/zinc/15/80/65/173158065.db2.gz BAKJJKJYSBFEHX-JTQLQIEISA-N 0 3 230.271 1.551 40 0 biogenic,in-vitro BDABHN CN1C[C@@H](c2ccccc2F)[C@H](CO)C1 ZINC000217672247 173183586 /nfs/dbraw/zinc/18/35/86/173183586.db2.gz XTRXJCILCOVILR-GXSJLCMTSA-N 0 3 209.264 1.463 40 0 BDABHN CNCC(=O)Nc1ccc(Cl)cc1C ZINC000019479501 173334045 /nfs/dbraw/zinc/33/40/45/173334045.db2.gz NAJGSPVBKJEVCJ-UHFFFAOYSA-N 0 3 212.680 1.806 40 0 BDABHN COCCCn1cccc1CNCCOC ZINC000085584221 174266608 /nfs/dbraw/zinc/26/66/08/174266608.db2.gz NJEJJHAVAWQHNO-UHFFFAOYSA-N 0 3 226.320 1.261 40 0 BDABHN COCCOc1cc(C)cc(C)c1CN ZINC000096526194 174367976 /nfs/dbraw/zinc/36/79/76/174367976.db2.gz XCYNHBZXURQZMB-UHFFFAOYSA-N 0 3 209.289 1.787 40 0 BDABHN COc1cccc(CN(C(=O)CN)C2CC2)c1 ZINC000032089741 175253525 /nfs/dbraw/zinc/25/35/25/175253525.db2.gz ZAGDFVOTTMHUNN-UHFFFAOYSA-N 0 3 234.299 1.145 40 0 BDABHN COc1cccc(CN(CCO)C2CC2)c1 ZINC000048065104 175256769 /nfs/dbraw/zinc/25/67/69/175256769.db2.gz VXVMVSNKXCWBEO-UHFFFAOYSA-N 0 3 221.300 1.652 40 0 BDABHN COc1cccc(CN2CC[C@@H](O)C2)c1 ZINC000038538848 175259972 /nfs/dbraw/zinc/25/99/72/175259972.db2.gz LPYMTQJBJKJOAF-LLVKDONJSA-N 0 3 207.273 1.262 40 0 BDABHN CCN1CCC(c2cncc(N(C)C)n2)CC1 ZINC000072361097 343980125 /nfs/dbraw/zinc/98/01/25/343980125.db2.gz GIZHCYXNALKEMF-UHFFFAOYSA-N 0 3 234.347 1.742 40 0 BDABHN CCc1c(CN)nnn1Cc1ccccc1 ZINC000062283335 398248891 /nfs/dbraw/zinc/24/88/91/398248891.db2.gz OXLAUCHPPXXLGR-UHFFFAOYSA-N 0 3 216.288 1.348 40 0 BDABHN OC[C@H](c1cccc(F)c1)N1CCCC1 ZINC000070453018 259313583 /nfs/dbraw/zinc/31/35/83/259313583.db2.gz JDUPQEBKXOXKTP-GFCCVEGCSA-N 0 3 209.264 1.955 40 0 BDABHN CCN(C)CCOC(=O)N(CC)CC ZINC000001671853 342707992 /nfs/dbraw/zinc/70/79/92/342707992.db2.gz DIRVOHPJPKNDFD-UHFFFAOYSA-N 0 3 202.298 1.417 40 0 BDABHN Cc1nc(I)ccc1CN ZINC000072219673 259318642 /nfs/dbraw/zinc/31/86/42/259318642.db2.gz RUAZTAOUJUOGGF-UHFFFAOYSA-N 0 3 248.067 1.453 40 0 BDABHN C[C@@H](O)CNCc1ccc(Cl)s1 ZINC000035116702 342883963 /nfs/dbraw/zinc/88/39/63/342883963.db2.gz RPHDTJJEJMSENJ-ZCFIWIBFSA-N 0 3 205.710 1.872 40 0 BDABHN Cc1ccc2c(c1)CN[C@H](CN(C)C)CO2 ZINC000019219561 342944224 /nfs/dbraw/zinc/94/42/24/342944224.db2.gz HRFOGLRNCLGEPG-GFCCVEGCSA-N 0 3 220.316 1.407 40 0 BDABHN COC(=O)[C@@H](C(C)C)N1CCC[C@@H](C)C1 ZINC000022123328 343040378 /nfs/dbraw/zinc/04/03/78/343040378.db2.gz RJCDTPYRVVDLGC-GHMZBOCLSA-N 0 3 213.321 1.916 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1c(F)cccc1Cl ZINC000037498119 343310373 /nfs/dbraw/zinc/31/03/73/343310373.db2.gz DMAXMOOBGZOTEW-ZETCQYMHSA-N 0 3 244.697 1.785 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1cccc(Cl)c1 ZINC000037799098 343312263 /nfs/dbraw/zinc/31/22/63/343312263.db2.gz WIMXZBQTFWKZLJ-QMMMGPOBSA-N 0 3 226.707 1.646 40 0 BDABHN C[C@H](N)C(=O)N(Cc1ccc(F)cc1)C1CC1 ZINC000037801796 343313130 /nfs/dbraw/zinc/31/31/30/343313130.db2.gz MYBIUMWJAKIZFP-VIFPVBQESA-N 0 3 236.290 1.664 40 0 BDABHN CCN(CC)C(=O)C[C@H](N)c1ccccc1 ZINC000019488213 347019668 /nfs/dbraw/zinc/01/96/68/347019668.db2.gz LQNULIWVTOWQOS-LBPRGKRZSA-N 0 3 220.316 1.945 40 0 BDABHN CN1C[C@H]2CCN(C(=O)c3cccc(F)c3)[C@H]2C1 ZINC000585107651 344135007 /nfs/dbraw/zinc/13/50/07/344135007.db2.gz FVJUDDRDRDTKJG-YPMHNXCESA-N 0 3 248.301 1.602 40 0 BDABHN CN1CCC[C@@H](c2cncc(-c3ncco3)n2)C1 ZINC000585261114 344372894 /nfs/dbraw/zinc/37/28/94/344372894.db2.gz YWPCLZYYTURCQW-SNVBAGLBSA-N 0 3 244.298 1.941 40 0 BDABHN Cc1cccc(CO[C@@H]2CC[C@@H]3NCCO[C@@H]23)n1 ZINC000306122996 179103470 /nfs/dbraw/zinc/10/34/70/179103470.db2.gz ABWRIRXKQXZJLW-BFHYXJOUSA-N 0 3 248.326 1.426 40 0 BDABHN O=C(CN1CCCCCC1)N1CCCC1=O ZINC000004866533 346610055 /nfs/dbraw/zinc/61/00/55/346610055.db2.gz TVSBPUYEJSXIAA-UHFFFAOYSA-N 0 3 224.304 1.011 40 0 BDABHN CCN(CC)CCSc1nnc(N)s1 ZINC000001760195 362924036 /nfs/dbraw/zinc/92/40/36/362924036.db2.gz ZKQZEQPKRBMFGB-UHFFFAOYSA-N 0 3 232.378 1.554 40 0 BDABHN COC(=O)C(C)(C)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123087 350084103 /nfs/dbraw/zinc/08/41/03/350084103.db2.gz UBCNRDTZKHEWLX-NXEZZACHSA-N 0 3 213.321 1.916 40 0 BDABHN Cc1nc([C@@H]2CCCN(C)C2)cc(N(C)C)n1 ZINC000072359936 180041445 /nfs/dbraw/zinc/04/14/45/180041445.db2.gz XAEUGDBPJNTPAQ-LLVKDONJSA-N 0 3 234.347 1.660 40 0 BDABHN Clc1cccc(C[C@@H]2CNCCO2)c1 ZINC000038212786 363148902 /nfs/dbraw/zinc/14/89/02/363148902.db2.gz FJHLPCIWNNMKKX-LLVKDONJSA-N 0 3 211.692 1.871 40 0 BDABHN COc1ccc(CN2CC[C@H](O)C2)cc1 ZINC000038538977 188283377 /nfs/dbraw/zinc/28/33/77/188283377.db2.gz FVNIYVNCXKSWBF-NSHDSACASA-N 0 3 207.273 1.262 40 0 BDABHN CC(C)N(C(=O)CN)[C@@H](C)c1nccs1 ZINC000079436240 188291546 /nfs/dbraw/zinc/29/15/46/188291546.db2.gz YOQNXKIYDBPIRM-QMMMGPOBSA-N 0 3 227.333 1.400 40 0 BDABHN CC(C)N1CCC[C@H](c2cccc(C(N)=O)n2)C1 ZINC000072356939 188307029 /nfs/dbraw/zinc/30/70/29/188307029.db2.gz KKHVEJRECIKNHZ-NSHDSACASA-N 0 3 247.342 1.768 40 0 BDABHN Cc1ccc(CNC(=O)[C@@H](N)C(C)C)cc1 ZINC000011958367 355771040 /nfs/dbraw/zinc/77/10/40/355771040.db2.gz KIGCMANIEVMLTD-LBPRGKRZSA-N 0 3 220.316 1.595 40 0 BDABHN N[C@@H](CC(=O)N1CCCC1)c1ccccc1 ZINC000019475237 356394776 /nfs/dbraw/zinc/39/47/76/356394776.db2.gz DEGFZOOSPLABMU-LBPRGKRZSA-N 0 3 218.300 1.699 40 0 BDABHN CC(=O)[C@H](CCN(C)C)c1ccccn1 ZINC000002045661 200650930 /nfs/dbraw/zinc/65/09/30/200650930.db2.gz PJADDLLSRBJPQK-NSHDSACASA-N 0 3 206.289 1.706 40 0 BDABHN O=C1CC[C@H]2CN(Cc3ccccc3)C[C@@H]2N1 ZINC000019371703 368319556 /nfs/dbraw/zinc/31/95/56/368319556.db2.gz GJKKQZRBXZTOFB-STQMWFEESA-N 0 3 230.311 1.397 40 0 BDABHN Cc1nccc([C@]2(C)CCCN(CCO)C2)n1 ZINC000205678347 368357075 /nfs/dbraw/zinc/35/70/75/368357075.db2.gz JIWNTMGVMMBXDD-CYBMUJFWSA-N 0 3 235.331 1.131 40 0 BDABHN Cc1cc(N)c(N2CCNCC2)cc1C ZINC000256050712 370635065 /nfs/dbraw/zinc/63/50/65/370635065.db2.gz GFBGDSQURBMQGG-UHFFFAOYSA-N 0 3 205.305 1.295 40 0 BDABHN CCN[C@@H](C)C(=O)c1cc2c(c(C)c1)OCO2 ZINC000096024547 371380320 /nfs/dbraw/zinc/38/03/20/371380320.db2.gz YCLKQJDSTUZDKJ-VIFPVBQESA-N 0 3 235.283 1.904 40 0 in-vitro BDABHN Nc1nc([C@@H]2CCCCN2)cc(C(F)(F)F)n1 ZINC000072343662 181789541 /nfs/dbraw/zinc/78/95/41/181789541.db2.gz QEMBPMYPJSEMEZ-LURJTMIESA-N 0 3 246.236 1.892 40 0 BDABHN OCCCCNCc1cnn(CC(F)F)c1 ZINC000256054960 183052835 /nfs/dbraw/zinc/05/28/35/183052835.db2.gz YMYNMMIIUJDENO-UHFFFAOYSA-N 0 3 233.262 1.010 40 0 BDABHN OCCN(C[C@@H]1COc2ccccc2O1)C1CC1 ZINC000048065503 183068848 /nfs/dbraw/zinc/06/88/48/183068848.db2.gz HVTNANVHJNGBOX-GFCCVEGCSA-N 0 3 249.310 1.283 40 0 BDABHN CCN(CCO)Cc1ccccc1OC ZINC000049754574 383824502 /nfs/dbraw/zinc/82/45/02/383824502.db2.gz IEGOKZRNCVZZPA-UHFFFAOYSA-N 0 3 209.289 1.509 40 0 BDABHN CN(C)C[C@]1(C)Cc2ccsc2[C@@H]1O ZINC000001615698 383912975 /nfs/dbraw/zinc/91/29/75/383912975.db2.gz FQCISXOVQQDYON-QWRGUYRKSA-N 0 3 211.330 1.906 40 0 BDABHN CN(Cc1ccc(Cl)cc1)C(=O)CN ZINC000037493507 383883698 /nfs/dbraw/zinc/88/36/98/383883698.db2.gz JBOPFTIWZUDBKT-UHFFFAOYSA-N 0 3 212.680 1.257 40 0 BDABHN CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN ZINC000037495235 383884498 /nfs/dbraw/zinc/88/44/98/383884498.db2.gz QXSJVONMESDOME-UHFFFAOYSA-N 0 3 247.125 1.911 40 0 BDABHN C[C@H](c1nccs1)N(C(=O)[C@H](C)N)C1CC1 ZINC000079436394 384147072 /nfs/dbraw/zinc/14/70/72/384147072.db2.gz XPRITXJMSHFDKO-JGVFFNPUSA-N 0 3 239.344 1.542 40 0 BDABHN CC(C)N(C(=O)CN)[C@H](C)c1nccs1 ZINC000079436244 384147106 /nfs/dbraw/zinc/14/71/06/384147106.db2.gz YOQNXKIYDBPIRM-MRVPVSSYSA-N 0 3 227.333 1.400 40 0 BDABHN COCc1nc(C2CCN(C)CC2)no1 ZINC000072350692 384210432 /nfs/dbraw/zinc/21/04/32/384210432.db2.gz FWEBDIMZGSCCDX-UHFFFAOYSA-N 0 3 211.265 1.025 40 0 BDABHN Cc1ccc([C@@H]2CCCN(CCO)C2)nc1 ZINC000072381327 384217140 /nfs/dbraw/zinc/21/71/40/384217140.db2.gz KQZXWJZCXZNLEG-GFCCVEGCSA-N 0 3 220.316 1.562 40 0 BDABHN C=Cn1cc(CN2CCC[C@H](CO)C2)c(C)n1 ZINC000072397825 384221300 /nfs/dbraw/zinc/22/13/00/384221300.db2.gz ANTCZZJIITYNDD-LBPRGKRZSA-N 0 3 235.331 1.496 40 0 BDABHN c1csc(-c2cc(N3CCNCC3)ncn2)c1 ZINC000082553122 384328207 /nfs/dbraw/zinc/32/82/07/384328207.db2.gz CFLKVTYJMVAXEF-UHFFFAOYSA-N 0 3 246.339 1.615 40 0 BDABHN COCc1[nH]nc2c1CN(C1CCOCC1)C2 ZINC000096260210 384446423 /nfs/dbraw/zinc/44/64/23/384446423.db2.gz VSDZCEMVRIJILV-UHFFFAOYSA-N 0 3 237.303 1.051 40 0 BDABHN O=C1CC[C@@]2(CCCN(Cc3ccoc3)CC2)N1 ZINC000096047438 384429990 /nfs/dbraw/zinc/42/99/90/384429990.db2.gz IDUFQBPOIYDJKI-CQSZACIVSA-N 0 3 248.326 1.914 40 0 BDABHN Cn1cccc1CN1CCC[C@]2(CCNC2=O)C1 ZINC000096073912 384431952 /nfs/dbraw/zinc/43/19/52/384431952.db2.gz FGHSBQBGFUJLMH-AWEZNQCLSA-N 0 3 247.342 1.127 40 0 BDABHN CCn1ccnc1[C@@H](N)[C@@H]1CCCOC1 ZINC000083721113 384850275 /nfs/dbraw/zinc/85/02/75/384850275.db2.gz ZIUURKZUGRXXDW-ZJUUUORDSA-N 0 3 209.293 1.329 40 0 BDABHN COCCn1cc(-c2nc(CN)cs2)cn1 ZINC000095093937 384908849 /nfs/dbraw/zinc/90/88/49/384908849.db2.gz LQEFDFWTWPUJGJ-UHFFFAOYSA-N 0 3 238.316 1.112 40 0 BDABHN CCOc1ccc(C)cc1CNC[C@H](C)O ZINC000095094927 384961071 /nfs/dbraw/zinc/96/10/71/384961071.db2.gz FFUQZJUVBAQVNJ-NSHDSACASA-N 0 3 223.316 1.864 40 0 BDABHN CC(C)[C@@H](N)c1nc(-c2ccccn2)n[nH]1 ZINC000095534729 385045211 /nfs/dbraw/zinc/04/52/11/385045211.db2.gz MVFSPIWPBBXOEI-SECBINFHSA-N 0 3 217.276 1.523 40 0 BDABHN CC[C@H](O)c1cnc(N2CCNCC2)cc1C ZINC000072223577 385112669 /nfs/dbraw/zinc/11/26/69/385112669.db2.gz AXQZRDVYCKTUEF-LBPRGKRZSA-N 0 3 235.331 1.243 40 0 BDABHN C1CC1c1nc2c(c(N3CCNCC3)n1)CCC2 ZINC000096516921 385255616 /nfs/dbraw/zinc/25/56/16/385255616.db2.gz SYCHBDMMQBWRFN-UHFFFAOYSA-N 0 3 244.342 1.252 40 0 BDABHN CCCCCCNCc1cnc(N)nc1 ZINC000062717370 385713318 /nfs/dbraw/zinc/71/33/18/385713318.db2.gz ACSJMQROLANJHH-UHFFFAOYSA-N 0 3 208.309 1.729 40 0 BDABHN CN(C)CCNc1ccnc(Cl)n1 ZINC000038579731 385670174 /nfs/dbraw/zinc/67/01/74/385670174.db2.gz UCFIYCGRHQHCCZ-UHFFFAOYSA-N 0 3 200.673 1.104 40 0 BDABHN Cc1nc(-c2ncc[nH]2)cc([C@H]2CCCN2C)n1 ZINC000257230058 385754665 /nfs/dbraw/zinc/75/46/65/385754665.db2.gz GAPJDKQGKXOAEL-GFCCVEGCSA-N 0 3 243.314 1.942 40 0 BDABHN Cc1c[nH]c([C@H]2CCN(Cc3c[nH]cn3)C2)n1 ZINC000257238756 385756452 /nfs/dbraw/zinc/75/64/52/385756452.db2.gz HMKFLVXJMBSEHP-JTQLQIEISA-N 0 3 231.303 1.431 40 0 BDABHN Cc1c[nH]c([C@H]2CCN(Cc3cnc[nH]3)C2)n1 ZINC000257238756 385756457 /nfs/dbraw/zinc/75/64/57/385756457.db2.gz HMKFLVXJMBSEHP-JTQLQIEISA-N 0 3 231.303 1.431 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1 ZINC000144231512 385875437 /nfs/dbraw/zinc/87/54/37/385875437.db2.gz VNJDWHIKXSJJGX-NEPJUHHUSA-N 0 3 219.284 1.505 40 0 BDABHN COC(=O)c1ccc2c(c1)OC[C@@]21CCN1 ZINC000306145386 385995335 /nfs/dbraw/zinc/99/53/35/385995335.db2.gz CYYFHJYIWMGNOY-LBPRGKRZSA-N 0 3 219.240 1.054 40 0 BDABHN CSc1ccc(C2=NO[C@@H](CN)C2)cc1 ZINC000222549898 386052686 /nfs/dbraw/zinc/05/26/86/386052686.db2.gz YONZMYDRVVTDEC-SECBINFHSA-N 0 3 222.313 1.860 40 0 BDABHN Cc1ccnc(NC(=O)[C@@H](N)C(C)C)c1 ZINC000040458933 386199147 /nfs/dbraw/zinc/19/91/47/386199147.db2.gz IKXQGZXUWROCTQ-JTQLQIEISA-N 0 3 207.277 1.312 40 0 BDABHN N[C@H]1COC[C@@H]1Oc1ccc(Cl)cc1 ZINC000218679483 386272394 /nfs/dbraw/zinc/27/23/94/386272394.db2.gz ADMUYJRHTHMVGP-UWVGGRQHSA-N 0 3 213.664 1.445 40 0 BDABHN CN(C)CCNc1nc(Cl)ccc1N ZINC000096311477 386595784 /nfs/dbraw/zinc/59/57/84/386595784.db2.gz ROZJYLMHMRFBPW-UHFFFAOYSA-N 0 3 214.700 1.291 40 0 BDABHN COC[C@H]1CNCc2cnn(CC3CCCC3)c21 ZINC000096044743 387012857 /nfs/dbraw/zinc/01/28/57/387012857.db2.gz KEAKKYAIVNWKPK-CYBMUJFWSA-N 0 3 249.358 1.907 40 0 BDABHN O=C(CNC1CC1)NCc1cccs1 ZINC000004861392 387464428 /nfs/dbraw/zinc/46/44/28/387464428.db2.gz VZLZXHKUKFQYSU-UHFFFAOYSA-N 0 3 210.302 1.116 40 0 BDABHN CCN(CC)CCNCc1ccn(CC)n1 ZINC000256054083 387862773 /nfs/dbraw/zinc/86/27/73/387862773.db2.gz UWPIQSGYCFPFDK-UHFFFAOYSA-N 0 3 224.352 1.334 40 0 BDABHN C[C@@](O)(C1CCCCC1)[C@H]1CNCCO1 ZINC000242575021 388399762 /nfs/dbraw/zinc/39/97/62/388399762.db2.gz NOVWYCUQKFQOHT-VXGBXAGGSA-N 0 3 213.321 1.306 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1ccc(C)o1 ZINC000242548242 388399842 /nfs/dbraw/zinc/39/98/42/388399842.db2.gz LEWINZHAPWFTQH-ZJUUUORDSA-N 0 3 223.272 1.406 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccco1 ZINC000252517034 388654191 /nfs/dbraw/zinc/65/41/91/388654191.db2.gz ZBOTWDDBFUHQSN-RKDXNWHRSA-N 0 3 209.245 1.098 40 0 BDABHN Cc1ccc(CNC[C@H]2CCCO2)n1C ZINC000226018938 388696539 /nfs/dbraw/zinc/69/65/39/388696539.db2.gz AMWILLIDXZFEEK-GFCCVEGCSA-N 0 3 208.305 1.602 40 0 BDABHN Cc1ccc(OC[C@H]2CNCCO2)cc1 ZINC000011587390 388707509 /nfs/dbraw/zinc/70/75/09/388707509.db2.gz CBTFVMDQMXEZAE-GFCCVEGCSA-N 0 3 207.273 1.362 40 0 BDABHN N[C@@H](c1nc([C@H]2CCCO2)n[nH]1)c1ccccc1 ZINC000095533463 388776345 /nfs/dbraw/zinc/77/63/45/388776345.db2.gz VZYLEESQEWWUKU-GHMZBOCLSA-N 0 3 244.298 1.704 40 0 BDABHN N[C@H](c1nc([C@H]2CCCO2)n[nH]1)c1ccccc1 ZINC000095533462 388776778 /nfs/dbraw/zinc/77/67/78/388776778.db2.gz VZYLEESQEWWUKU-MNOVXSKESA-N 0 3 244.298 1.704 40 0 BDABHN Fc1ccc(-c2ncc3c(n2)CCNC3)cc1 ZINC000095705141 388784087 /nfs/dbraw/zinc/78/40/87/388784087.db2.gz FDOLDXHLHINCSF-UHFFFAOYSA-N 0 3 229.258 1.928 40 0 BDABHN Cc1cnc(N2CCNC[C@H]2C)nc1Cl ZINC000072203384 132396449 /nfs/dbraw/zinc/39/64/49/132396449.db2.gz WARAGHFHVBJBJC-MRVPVSSYSA-N 0 3 226.711 1.237 40 0 BDABHN c1ccc2c(c1)OC[C@@H](CNC1CC1)O2 ZINC000036947962 409793976 /nfs/dbraw/zinc/79/39/76/409793976.db2.gz ZMFDDGSEGURALT-SNVBAGLBSA-N 0 3 205.257 1.578 40 0 BDABHN N[C@H]1c2ccc(Br)cc2C[C@@H]1O ZINC000072406691 410028573 /nfs/dbraw/zinc/02/85/73/410028573.db2.gz YZIMVSYYLNJRLQ-IUCAKERBSA-N 0 3 228.089 1.366 40 0 BDABHN NCc1cncn1Cc1c(F)cccc1F ZINC000076672678 410522235 /nfs/dbraw/zinc/52/22/35/410522235.db2.gz GTPKXDLFNCROHO-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN CC(C)N1CC[C@H](c2ccnc(N)n2)C1 ZINC000072356978 167026850 /nfs/dbraw/zinc/02/68/50/167026850.db2.gz MVSXEMCZGMALSC-VIFPVBQESA-N 0 3 206.293 1.257 40 0 BDABHN CC(C)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257336749 167030506 /nfs/dbraw/zinc/03/05/06/167030506.db2.gz YPVJVZNYNHCEIO-CHWSQXEVSA-N 0 3 221.300 1.519 40 0 BDABHN CC(C)n1cc(CNC[C@H]2CCCO2)cn1 ZINC000163970194 167751024 /nfs/dbraw/zinc/75/10/24/167751024.db2.gz SLEUZDDZPIVMAL-GFCCVEGCSA-N 0 3 223.320 1.733 40 0 BDABHN CC[C@H](C(=O)OC)N1C[C@H](C)C[C@H](C)C1 ZINC000022123200 171242270 /nfs/dbraw/zinc/24/22/70/171242270.db2.gz JDLXWZOSNRKHLR-OUAUKWLOSA-N 0 3 213.321 1.916 40 0 BDABHN CC[C@H](C)[C@@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000019479146 171369568 /nfs/dbraw/zinc/36/95/68/171369568.db2.gz QYFKHMNKZMJIHM-OUAUKWLOSA-N 0 3 212.337 1.618 40 0 BDABHN CCn1cncc1CN1CCCC[C@H]1CCO ZINC000013568260 172232744 /nfs/dbraw/zinc/23/27/44/172232744.db2.gz BMAMESFUABBTOQ-LBPRGKRZSA-N 0 3 237.347 1.640 40 0 BDABHN CN1CCC(Oc2ccncc2N)CC1 ZINC000041018566 173000292 /nfs/dbraw/zinc/00/02/92/173000292.db2.gz KSFVEGQJCOAVBB-UHFFFAOYSA-N 0 3 207.277 1.137 40 0 BDABHN CN1CCC[C@@H](c2cccc(CCC(N)=O)n2)C1 ZINC000072382827 173022171 /nfs/dbraw/zinc/02/21/71/173022171.db2.gz MSRLADFHGGCKBK-LLVKDONJSA-N 0 3 247.342 1.309 40 0 BDABHN CN1CCC[C@H](C(=O)Nc2cccnc2)C1 ZINC000165495329 173038997 /nfs/dbraw/zinc/03/89/97/173038997.db2.gz XULVRWQNLNNTTN-JTQLQIEISA-N 0 3 219.288 1.362 40 0 BDABHN CNCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000019519725 173334357 /nfs/dbraw/zinc/33/43/57/173334357.db2.gz YFECJMYXIZOOMI-UHFFFAOYSA-N 0 3 228.679 1.507 40 0 BDABHN COCCN1CCC[C@@H](c2ccnc(C)n2)C1 ZINC000072379985 174306769 /nfs/dbraw/zinc/30/67/69/174306769.db2.gz FLAJKBZWZSXKHF-GFCCVEGCSA-N 0 3 235.331 1.611 40 0 BDABHN COCCNc1cc(C2CCN(C)CC2)ccn1 ZINC000072386650 174341102 /nfs/dbraw/zinc/34/11/02/174341102.db2.gz CSKHEBCNKSBXPV-UHFFFAOYSA-N 0 3 249.358 1.949 40 0 BDABHN COc1ccc(C(=O)NCCN(C)C)cc1C ZINC000074946510 175060182 /nfs/dbraw/zinc/06/01/82/175060182.db2.gz SQOVEIJGRAVHGC-UHFFFAOYSA-N 0 3 236.315 1.295 40 0 BDABHN COc1ccc(F)c(C(=N)N)c1Cl ZINC000199754607 175124929 /nfs/dbraw/zinc/12/49/29/175124929.db2.gz PWHNSQJGWRWZDX-UHFFFAOYSA-N 0 3 202.616 1.772 40 0 BDABHN COc1ccccc1OC[C@@H]1CNCCO1 ZINC000011587411 175341627 /nfs/dbraw/zinc/34/16/27/175341627.db2.gz CHUROPRTMCQLIS-JTQLQIEISA-N 0 3 223.272 1.062 40 0 BDABHN C[C@@H]1CCCN(C(=O)CC2CCN(C)CC2)C1 ZINC000074920976 176091296 /nfs/dbraw/zinc/09/12/96/176091296.db2.gz TZFASWUBIWGGRN-GFCCVEGCSA-N 0 3 238.375 1.977 40 0 BDABHN C[C@H]1CCCC[C@@H]1CN1CCO[C@@H](CO)C1 ZINC000195560394 177079483 /nfs/dbraw/zinc/07/94/83/177079483.db2.gz SVLQQXIJPAJIMQ-YNEHKIRRSA-N 0 3 227.348 1.506 40 0 BDABHN C[C@H]1CCCN(C(=O)CC2CCN(C)CC2)C1 ZINC000074920977 177091151 /nfs/dbraw/zinc/09/11/51/177091151.db2.gz TZFASWUBIWGGRN-LBPRGKRZSA-N 0 3 238.375 1.977 40 0 BDABHN C[C@H]1CCC[C@H](C(=O)N2CCCCCC2)N1 ZINC000019425431 177128907 /nfs/dbraw/zinc/12/89/07/177128907.db2.gz PTALNMZSELWVIG-NWDGAFQWSA-N 0 3 224.348 1.920 40 0 BDABHN O=C(CNC[C@@H]1CCCO1)NC1CCCCC1 ZINC000004969089 526880330 /nfs/dbraw/zinc/88/03/30/526880330.db2.gz UBSNLLPRSGPHQP-LBPRGKRZSA-N 0 3 240.347 1.204 40 0 BDABHN c1cncc(O[C@H]2COCCN(CC3CC3)C2)c1 ZINC000077265982 641841611 /nfs/dbraw/zinc/84/16/11/641841611.db2.gz VTPGDWWWBYVHPQ-CQSZACIVSA-N 0 3 248.326 1.571 40 0 biogenic,in-vitro BDABHN Clc1cccc(OC[C@H]2CNCCO2)c1 ZINC000070834085 398140226 /nfs/dbraw/zinc/14/02/26/398140226.db2.gz QPDQOUDOOAATJB-LLVKDONJSA-N 0 3 227.691 1.707 40 0 BDABHN CCOC[C@@H](N)c1ccc2c(c1)OCCCO2 ZINC000023070826 398248767 /nfs/dbraw/zinc/24/87/67/398248767.db2.gz SENWTDDGDJSUQP-LLVKDONJSA-N 0 3 237.299 1.884 40 0 BDABHN CCOC[C@H](N)c1ccc2c(c1)OCCCO2 ZINC000023070828 398248826 /nfs/dbraw/zinc/24/88/26/398248826.db2.gz SENWTDDGDJSUQP-NSHDSACASA-N 0 3 237.299 1.884 40 0 BDABHN CO[C@@]12COC(=O)[C@H]1CN(Cc1ccccc1)C2 ZINC000066055332 398260787 /nfs/dbraw/zinc/26/07/87/398260787.db2.gz HOJNYORDDSEUCZ-OCCSQVGLSA-N 0 3 247.294 1.060 40 0 BDABHN CC(=O)[C@@H](CCN(C)C)c1ccccn1 ZINC000001675573 342708196 /nfs/dbraw/zinc/70/81/96/342708196.db2.gz PJADDLLSRBJPQK-LLVKDONJSA-N 0 3 206.289 1.706 40 0 BDABHN NCc1cccnc1N1CCSCC1 ZINC000035719753 342758106 /nfs/dbraw/zinc/75/81/06/342758106.db2.gz ICSRQOJJNAMQSU-UHFFFAOYSA-N 0 3 209.318 1.094 40 0 BDABHN Clc1ncnc2c1CN(CC1CC1)CC2 ZINC000072221038 259319261 /nfs/dbraw/zinc/31/92/61/259319261.db2.gz JVSFLRCQCUSFSN-UHFFFAOYSA-N 0 3 223.707 1.898 40 0 BDABHN COC[C@H]1CN(CC2CC2)Cc2cnn(C)c21 ZINC000096060040 398312233 /nfs/dbraw/zinc/31/22/33/398312233.db2.gz WDBXMSQOAHALNS-GFCCVEGCSA-N 0 3 235.331 1.376 40 0 BDABHN Cc1ccc2c(c1)C(=O)N[C@H](CN(C)C)CO2 ZINC000019218728 342944129 /nfs/dbraw/zinc/94/41/29/342944129.db2.gz WCXYPVFDTJLISU-SNVBAGLBSA-N 0 3 234.299 1.047 40 0 BDABHN Cc1ccccc1CN(C)C(=O)[C@@H](N)C(C)C ZINC000036134850 343302775 /nfs/dbraw/zinc/30/27/75/343302775.db2.gz UHKHPOAUYUKVTI-ZDUSSCGKSA-N 0 3 234.343 1.937 40 0 BDABHN COC(=O)C[C@@H](C)NCc1cccs1 ZINC000035749241 343303896 /nfs/dbraw/zinc/30/38/96/343303896.db2.gz UDWMYASFVDNWLR-MRVPVSSYSA-N 0 3 213.302 1.789 40 0 BDABHN COC(=O)C[C@H](C)NCc1cccnc1 ZINC000035748685 343303959 /nfs/dbraw/zinc/30/39/59/343303959.db2.gz QEDOCTQYQYECEV-VIFPVBQESA-N 0 3 208.261 1.123 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1cccnc1 ZINC000036771594 343304892 /nfs/dbraw/zinc/30/48/92/343304892.db2.gz NKUXETZYAQSAGR-NSHDSACASA-N 0 3 221.304 1.023 40 0 BDABHN N[C@@H](CO)c1cc(Br)ccc1F ZINC000038124655 343316653 /nfs/dbraw/zinc/31/66/53/343316653.db2.gz OLKKWVPTLKNLTP-QMMMGPOBSA-N 0 3 234.068 1.580 40 0 BDABHN CC[C@@H]([C@@H](N)C(C)(C)C)S(=O)(=O)CC ZINC000096524988 343759564 /nfs/dbraw/zinc/75/95/64/343759564.db2.gz LTGLMVZZOWMPKI-DTWKUNHWSA-N 0 3 221.366 1.573 40 0 BDABHN CNCc1cnn(CCOCc2ccccc2)c1 ZINC000390743130 343810158 /nfs/dbraw/zinc/81/01/58/343810158.db2.gz NLIYCJUNDUAZQB-UHFFFAOYSA-N 0 3 245.326 1.819 40 0 BDABHN CCN(CC)C(=O)C[C@@H](N)c1ccccc1 ZINC000019488211 347019627 /nfs/dbraw/zinc/01/96/27/347019627.db2.gz LQNULIWVTOWQOS-GFCCVEGCSA-N 0 3 220.316 1.945 40 0 BDABHN CCCN[C@H](C)C(=O)c1ccc2c(c1)OCO2 ZINC000213999084 344062356 /nfs/dbraw/zinc/06/23/56/344062356.db2.gz YFVKHKCZBSGZPE-SECBINFHSA-N 0 3 235.283 1.986 40 0 in-vitro BDABHN NCC(F)(CN)C1Cc2ccccc2C1 ZINC000585143264 344176816 /nfs/dbraw/zinc/17/68/16/344176816.db2.gz QWROPYRTTDOXPC-UHFFFAOYSA-N 0 3 208.280 1.027 40 0 BDABHN Cc1cccc(CN2CC[C@H]3NC(=O)CC[C@@H]32)c1 ZINC000096186190 179080945 /nfs/dbraw/zinc/08/09/45/179080945.db2.gz WHIREDCXKRHTAY-KGLIPLIRSA-N 0 3 244.338 1.848 40 0 BDABHN Cc1cccc(Cn2cnc(CN)c2)c1 ZINC000071508257 179110033 /nfs/dbraw/zinc/11/00/33/179110033.db2.gz MQKKCIYROFCDGP-UHFFFAOYSA-N 0 3 201.273 1.699 40 0 BDABHN Clc1nccc(NCCN2CCCC2)n1 ZINC000038579687 348714267 /nfs/dbraw/zinc/71/42/67/348714267.db2.gz OAOXEBZBJKJSSJ-UHFFFAOYSA-N 0 3 226.711 1.638 40 0 BDABHN Cc1nc(NN)nc(C)c1Br ZINC000026459782 259405963 /nfs/dbraw/zinc/40/59/63/259405963.db2.gz LCCRRIBWDLFHSR-UHFFFAOYSA-N 0 3 217.070 1.142 40 0 BDABHN N[C@H](CO)c1ccc(F)c(Br)c1 ZINC000038124658 350307315 /nfs/dbraw/zinc/30/73/15/350307315.db2.gz ZPXDVXWASIRRFV-MRVPVSSYSA-N 0 3 234.068 1.580 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1ccccn1 ZINC000036778351 188286081 /nfs/dbraw/zinc/28/60/81/188286081.db2.gz LRCAOPDMAWJEPL-NSHDSACASA-N 0 3 221.304 1.023 40 0 BDABHN CC(C)N(Cc1ccc(F)cc1)C(=O)[C@H](C)N ZINC000079420312 188291333 /nfs/dbraw/zinc/29/13/33/188291333.db2.gz BOXFSTFQGMTKEF-JTQLQIEISA-N 0 3 238.306 1.910 40 0 BDABHN CC(C)[C@H](N)C(=O)N[C@H](C)c1ccc(F)cc1 ZINC000040804300 188292764 /nfs/dbraw/zinc/29/27/64/188292764.db2.gz CCXNJSCYNHHUQK-SKDRFNHKSA-N 0 3 238.306 1.986 40 0 BDABHN CC(C)N1CCO[C@H]2CN(CC3CC3)C[C@H]21 ZINC000096054288 188321401 /nfs/dbraw/zinc/32/14/01/188321401.db2.gz QQQHWMQFCOZWQW-OLZOCXBDSA-N 0 3 224.348 1.190 40 0 BDABHN Cc1nn(C(C)C)cc1CNCCN(C)C ZINC000256054801 188369275 /nfs/dbraw/zinc/36/92/75/188369275.db2.gz XVYUKIRVJISYDV-UHFFFAOYSA-N 0 3 224.352 1.424 40 0 BDABHN CSCC[C@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000040457855 358670417 /nfs/dbraw/zinc/67/04/17/358670417.db2.gz SBQDBDHESJQRNU-ZJUUUORDSA-N 0 3 230.377 1.325 40 0 BDABHN CN1CCC[C@@H]1c1cnc(-c2ncc[nH]2)cn1 ZINC000205693942 369997644 /nfs/dbraw/zinc/99/76/44/369997644.db2.gz MFHYLOVUSJCDLB-LLVKDONJSA-N 0 3 229.287 1.633 40 0 BDABHN OCCNCc1nccc2ccccc21 ZINC000079422036 183079819 /nfs/dbraw/zinc/07/98/19/183079819.db2.gz NWHCPPIEVAEFRD-UHFFFAOYSA-N 0 3 202.257 1.317 40 0 BDABHN OCc1cc([C@@H]2CCCN2CC2CC2)[nH]n1 ZINC000072350804 183161750 /nfs/dbraw/zinc/16/17/50/183161750.db2.gz IEKHMWOMMROBBU-LBPRGKRZSA-N 0 3 221.304 1.449 40 0 BDABHN CCCOc1ccc(C)cc1CNCCO ZINC000095094934 169317647 /nfs/dbraw/zinc/31/76/47/169317647.db2.gz QRFKQTYTOLJUIR-UHFFFAOYSA-N 0 3 223.316 1.866 40 0 BDABHN NC[C@@H](N)c1cc(Br)ccc1F ZINC000035677053 384089233 /nfs/dbraw/zinc/08/92/33/384089233.db2.gz GGKNULBCXWRZNY-MRVPVSSYSA-N 0 3 233.084 1.547 40 0 BDABHN Cc1nccc(N)c1I ZINC000071255419 384152707 /nfs/dbraw/zinc/15/27/07/384152707.db2.gz QXLNGQDQSRPWMI-UHFFFAOYSA-N 0 3 234.040 1.577 40 0 BDABHN Nc1cc(-c2c[nH]nc2[C@H]2CCCCN2)ccn1 ZINC000072357468 384213152 /nfs/dbraw/zinc/21/31/52/384213152.db2.gz TUKIJXZFYKWPCV-LLVKDONJSA-N 0 3 243.314 1.869 40 0 BDABHN O=C1CC[C@@H]2CN(Cc3ccccc3)C[C@H]2N1 ZINC000072398473 384221392 /nfs/dbraw/zinc/22/13/92/384221392.db2.gz GJKKQZRBXZTOFB-CHWSQXEVSA-N 0 3 230.311 1.397 40 0 BDABHN CN1CCC(CC(=O)N2CCCC2)CC1 ZINC000074920892 384311172 /nfs/dbraw/zinc/31/11/72/384311172.db2.gz QYHUHZFHMNSORZ-UHFFFAOYSA-N 0 3 210.321 1.341 40 0 BDABHN Cc1ccc(CNC(=O)C2CCN(C)CC2)cc1 ZINC000074707315 384300674 /nfs/dbraw/zinc/30/06/74/384300674.db2.gz BQGAKWJNVXNCFF-UHFFFAOYSA-N 0 3 246.354 1.953 40 0 BDABHN CN(C)CCNC(=O)/C=C/c1ccc(F)cc1 ZINC000013668659 384369544 /nfs/dbraw/zinc/36/95/44/384369544.db2.gz HYGIGYXACBTKPM-VMPITWQZSA-N 0 3 236.290 1.517 40 0 BDABHN C[C@](CN)(c1cccs1)N1CCOCC1 ZINC000070453220 384562743 /nfs/dbraw/zinc/56/27/43/384562743.db2.gz VWHQKSNWEWIICM-NSHDSACASA-N 0 3 226.345 1.254 40 0 BDABHN CS(=O)(=O)c1ccc(C2(N)CC2)cc1 ZINC000082373356 384674324 /nfs/dbraw/zinc/67/43/24/384674324.db2.gz VMIRVFOWEKTRJF-UHFFFAOYSA-N 0 3 211.286 1.038 40 0 BDABHN COc1c(C)c(C)ccc1CNCCCO ZINC000095094887 384956388 /nfs/dbraw/zinc/95/63/88/384956388.db2.gz DZLCRHUKORJPJT-UHFFFAOYSA-N 0 3 223.316 1.784 40 0 BDABHN CN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccoc1 ZINC000107799887 385002870 /nfs/dbraw/zinc/00/28/70/385002870.db2.gz IEYZUUNCLCAFFI-MNOVXSKESA-N 0 3 220.272 1.085 40 0 BDABHN Cc1cc2onc(N3CCNCC3)c2c(C)c1 ZINC000072209027 385064849 /nfs/dbraw/zinc/06/48/49/385064849.db2.gz PAJPSRDAWRHSPV-UHFFFAOYSA-N 0 3 231.299 1.854 40 0 BDABHN CCOCCCNCc1cnn(C)c1C ZINC000086551879 385027379 /nfs/dbraw/zinc/02/73/79/385027379.db2.gz XUDWWOQXAWVTLN-UHFFFAOYSA-N 0 3 211.309 1.245 40 0 BDABHN CCSc1ncc(CN[C@H](CC)CO)cn1 ZINC000062717291 385034930 /nfs/dbraw/zinc/03/49/30/385034930.db2.gz FEXQRJLPQBHODN-SNVBAGLBSA-N 0 3 241.360 1.449 40 0 BDABHN C[C@@H](N)c1cc2c([nH]c1=O)CCCCC2 ZINC000072226563 385125872 /nfs/dbraw/zinc/12/58/72/385125872.db2.gz GSOKJNGNGZTRTF-MRVPVSSYSA-N 0 3 206.289 1.664 40 0 BDABHN CN(C)[C@@H](CN)c1cc(Cl)cs1 ZINC000072220818 385096461 /nfs/dbraw/zinc/09/64/61/385096461.db2.gz FLHHHDFMNIDNPA-ZETCQYMHSA-N 0 3 204.726 1.963 40 0 BDABHN CN(C)CCNc1ccc(Cl)nn1 ZINC000004897763 385169485 /nfs/dbraw/zinc/16/94/85/385169485.db2.gz MTUCJBQJHWFEIE-UHFFFAOYSA-N 0 3 200.673 1.104 40 0 BDABHN C[C@H](N)c1nc2cc(C(F)(F)F)cnc2[nH]1 ZINC000096510450 385249266 /nfs/dbraw/zinc/24/92/66/385249266.db2.gz YISAOXAMHVGUAR-BYPYZUCNSA-N 0 3 230.193 1.996 40 0 BDABHN C[C@H]([NH3+])c1nc2cc(C(F)(F)F)cnc2[n-]1 ZINC000096510450 385249273 /nfs/dbraw/zinc/24/92/73/385249273.db2.gz YISAOXAMHVGUAR-BYPYZUCNSA-N 0 3 230.193 1.996 40 0 BDABHN O=c1c2c(nc(C3CC3)n1CC1CC1)CCNC2 ZINC000096516487 385259530 /nfs/dbraw/zinc/25/95/30/385259530.db2.gz OASJRUVKTHFITE-UHFFFAOYSA-N 0 3 245.326 1.176 40 0 BDABHN C[C@H]1CCc2nnc(N3CCNCC3)cc2C1 ZINC000096530182 385284706 /nfs/dbraw/zinc/28/47/06/385284706.db2.gz JGFSGAXOSQOWPZ-JTQLQIEISA-N 0 3 232.331 1.011 40 0 BDABHN CN1CC2(C1)CO[C@H](Cc1ccccc1)C2 ZINC000257269017 385757594 /nfs/dbraw/zinc/75/75/94/385757594.db2.gz MOFHBQHXISGRCF-CYBMUJFWSA-N 0 3 217.312 1.950 40 0 BDABHN COC(=O)c1ccc2c(c1)[C@]1(CCN1)CO2 ZINC000306145964 385995020 /nfs/dbraw/zinc/99/50/20/385995020.db2.gz XIOBTLHCGXLMBP-LBPRGKRZSA-N 0 3 219.240 1.054 40 0 BDABHN c1nc(COCC2CC2)c2n1CCCNC2 ZINC000306135099 385992204 /nfs/dbraw/zinc/99/22/04/385992204.db2.gz OHVDMBVMDLHGLP-UHFFFAOYSA-N 0 3 221.304 1.303 40 0 BDABHN COC(=O)[C@H]1CC[C@H](c2ccccc2)NC1 ZINC000215438834 386357342 /nfs/dbraw/zinc/35/73/42/386357342.db2.gz AASKKLGNFGJCHU-NWDGAFQWSA-N 0 3 219.284 1.900 40 0 BDABHN NCc1ccnc(N2CCCCCC2=O)c1 ZINC000098214002 386582747 /nfs/dbraw/zinc/58/27/47/386582747.db2.gz RZTVGTYMJRFCBE-UHFFFAOYSA-N 0 3 219.288 1.447 40 0 BDABHN Cc1cncc(CO[C@H]2CCOC3(CNC3)C2)c1 ZINC000247878765 386735392 /nfs/dbraw/zinc/73/53/92/386735392.db2.gz BMSUUZHFCWOAGH-ZDUSSCGKSA-N 0 3 248.326 1.428 40 0 BDABHN c1ccc(N2CCC[C@@]3(CNCCO3)C2)cc1 ZINC000096226218 387022269 /nfs/dbraw/zinc/02/22/69/387022269.db2.gz GNTCZIOTMHGZAK-CQSZACIVSA-N 0 3 232.327 1.645 40 0 BDABHN Cn1c2ccccc2c(=O)c2c1CCNC2 ZINC000072221272 387127499 /nfs/dbraw/zinc/12/74/99/387127499.db2.gz XLIZXVADVLTTRV-UHFFFAOYSA-N 0 3 214.268 1.184 40 0 BDABHN Cc1cc(C)c(CN)c(OCC(F)F)n1 ZINC000095097309 177857176 /nfs/dbraw/zinc/85/71/76/177857176.db2.gz AGKDDEKTIPBJSY-UHFFFAOYSA-N 0 3 216.231 1.801 40 0 BDABHN CC(C)Nc1ncc(CNC(C)(C)CO)cn1 ZINC000062717599 388655981 /nfs/dbraw/zinc/65/59/81/388655981.db2.gz MDKZEWGQDSEAJK-UHFFFAOYSA-N 0 3 238.335 1.157 40 0 BDABHN CSCC[C@@H](N)C(=O)N1CCC[C@@H](C)C1 ZINC000062725421 388656038 /nfs/dbraw/zinc/65/60/38/388656038.db2.gz SBQDBDHESJQRNU-NXEZZACHSA-N 0 3 230.377 1.325 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccccc1OC ZINC000217669936 398119157 /nfs/dbraw/zinc/11/91/57/398119157.db2.gz WDEWEEAIKZZIRC-NEPJUHHUSA-N 0 3 249.310 1.513 40 0 BDABHN CCN(Cc1ccc(SC)cc1)C(=O)CN ZINC000079420512 169908764 /nfs/dbraw/zinc/90/87/64/169908764.db2.gz OGJNVRPHYJSQEF-UHFFFAOYSA-N 0 3 238.356 1.716 40 0 BDABHN CCN1CC[C@@H](c2ccnc(N(C)C)n2)C1 ZINC000072361100 170013526 /nfs/dbraw/zinc/01/35/26/170013526.db2.gz PHBWQNKIZJHVOU-SNVBAGLBSA-N 0 3 220.320 1.352 40 0 BDABHN CCn1cc(-c2nc(CN)cs2)cn1 ZINC000095093929 172148475 /nfs/dbraw/zinc/14/84/75/172148475.db2.gz KENGHXWSOHWLDP-UHFFFAOYSA-N 0 3 208.290 1.485 40 0 BDABHN CCn1cc2c(n1)[C@H](COC)CN(CC1CC1)C2 ZINC000096059894 172198649 /nfs/dbraw/zinc/19/86/49/172198649.db2.gz FWSGVTZVNKTQBV-ZDUSSCGKSA-N 0 3 249.358 1.859 40 0 BDABHN CCn1nc(C)c(CNCCCOC)c1F ZINC000256054103 172246111 /nfs/dbraw/zinc/24/61/11/172246111.db2.gz UYIVJKIYMGTXSR-UHFFFAOYSA-N 0 3 229.299 1.477 40 0 BDABHN CN1CCC(c2cncc(-n3ccnc3)n2)CC1 ZINC000072355469 173001960 /nfs/dbraw/zinc/00/19/60/173001960.db2.gz KQQWMQFCZYTBKQ-UHFFFAOYSA-N 0 3 243.314 1.472 40 0 BDABHN CN1CCC[C@@H](c2[nH]nc3nccnc32)C1 ZINC000072370018 173022735 /nfs/dbraw/zinc/02/27/35/173022735.db2.gz KEYBQITYLHAWBF-MRVPVSSYSA-N 0 3 217.276 1.162 40 0 BDABHN CN1CCC[C@@H]1c1cnc(-c2cc[nH]n2)cn1 ZINC000257339684 173035369 /nfs/dbraw/zinc/03/53/69/173035369.db2.gz ZCTMWUYKCAQGHP-GFCCVEGCSA-N 0 3 229.287 1.633 40 0 BDABHN CNCC(=O)N1CCC[C@H](c2cccc(C)n2)C1 ZINC000072383407 173326278 /nfs/dbraw/zinc/32/62/78/173326278.db2.gz JSQRWVAVNZELBT-LBPRGKRZSA-N 0 3 247.342 1.315 40 0 BDABHN CNCc1cc(Br)ccn1 ZINC000083283670 173385756 /nfs/dbraw/zinc/38/57/56/173385756.db2.gz SMBDMHSXEUBQPY-UHFFFAOYSA-N 0 3 201.067 1.564 40 0 BDABHN COc1ccc(-n2cccc2CN)cc1 ZINC000023993755 175044246 /nfs/dbraw/zinc/04/42/46/175044246.db2.gz BOKTYYRGUZFMEH-UHFFFAOYSA-N 0 3 202.257 1.945 40 0 BDABHN COc1ccc(CCNCc2cnn(C)c2)cc1 ZINC000002536440 175091489 /nfs/dbraw/zinc/09/14/89/175091489.db2.gz BBTGXVUMZVVLIT-UHFFFAOYSA-N 0 3 245.326 1.761 40 0 BDABHN COc1cccc(CN(C)C)c1C(C)(C)O ZINC000001662346 175253657 /nfs/dbraw/zinc/25/36/57/175253657.db2.gz GHYVWOJHPOTTFO-UHFFFAOYSA-N 0 3 223.316 1.984 40 0 BDABHN COc1ccccc1CN(C(=O)[C@H](C)N)C1CC1 ZINC000037816865 175324570 /nfs/dbraw/zinc/32/45/70/175324570.db2.gz VBIXVNQRYMWMHX-JTQLQIEISA-N 0 3 248.326 1.533 40 0 BDABHN C[C@@H](c1ccccn1)N1CCCC[C@H]1CO ZINC000245224253 176027498 /nfs/dbraw/zinc/02/74/98/176027498.db2.gz TZMPUWQLONXYTH-RYUDHWBXSA-N 0 3 220.316 1.989 40 0 BDABHN C[C@H]1CCCC[C@H]1CN1CCO[C@@H](CO)C1 ZINC000195560398 177085062 /nfs/dbraw/zinc/08/50/62/177085062.db2.gz SVLQQXIJPAJIMQ-RWMBFGLXSA-N 0 3 227.348 1.506 40 0 BDABHN CC[N@@H+]1CCC[C@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000072361085 343979952 /nfs/dbraw/zinc/97/99/52/343979952.db2.gz RKBJYWZHXAGGSD-JTQLQIEISA-N 0 3 221.304 1.690 40 0 BDABHN CC[N@H+]1CCC[C@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000072361085 343979953 /nfs/dbraw/zinc/97/99/53/343979953.db2.gz RKBJYWZHXAGGSD-JTQLQIEISA-N 0 3 221.304 1.690 40 0 BDABHN CCN1CCCC[C@@H]1c1ccnc(N)n1 ZINC000072361078 343980084 /nfs/dbraw/zinc/98/00/84/343980084.db2.gz CDHGKCODVQRJJN-SNVBAGLBSA-N 0 3 206.293 1.606 40 0 BDABHN NNC[C@@H]1CCCCN1Cc1ccccc1 ZINC000199533682 398264526 /nfs/dbraw/zinc/26/45/26/398264526.db2.gz MSDSYWUJPBCDLA-ZDUSSCGKSA-N 0 3 219.332 1.504 40 0 BDABHN CN1CCC(CNC=O)(c2ccccc2)CC1 ZINC000001593287 342704840 /nfs/dbraw/zinc/70/48/40/342704840.db2.gz COFZJOJXYKQQLN-UHFFFAOYSA-N 0 3 232.327 1.396 40 0 BDABHN COc1cc(CNC2CC2)cc(OC)c1OC ZINC000001605433 342705517 /nfs/dbraw/zinc/70/55/17/342705517.db2.gz GGASCKAPMCXICZ-UHFFFAOYSA-N 0 3 237.299 1.964 40 0 BDABHN C[C@H](N)C(=O)Nc1ccccc1Br ZINC000011958051 342845052 /nfs/dbraw/zinc/84/50/52/342845052.db2.gz OUCKZCVLWMYYJR-LURJTMIESA-N 0 3 243.104 1.735 40 0 BDABHN CN1CCC[C@@]2(CN=C(c3ccccc3)N2)C1 ZINC000242687719 259326261 /nfs/dbraw/zinc/32/62/61/259326261.db2.gz USIKDRAAQPBJKJ-CQSZACIVSA-N 0 3 229.327 1.501 40 0 BDABHN COC[C@@H]1CN(CC2CC2)Cc2cnn(C)c21 ZINC000096060041 398312345 /nfs/dbraw/zinc/31/23/45/398312345.db2.gz WDBXMSQOAHALNS-LBPRGKRZSA-N 0 3 235.331 1.376 40 0 BDABHN Cc1ccc(CN(C(=O)CN)C(C)C)cc1 ZINC000032013718 343290470 /nfs/dbraw/zinc/29/04/70/343290470.db2.gz DMIJROTVWOOTHR-UHFFFAOYSA-N 0 3 220.316 1.691 40 0 BDABHN CCN1CCC(Nc2cccnc2OC)CC1 ZINC000037070443 343332849 /nfs/dbraw/zinc/33/28/49/343332849.db2.gz JGGAXXGIRPKRTE-UHFFFAOYSA-N 0 3 235.331 1.986 40 0 BDABHN CCN(Cc1ccc(Cl)cc1)C(=O)CN ZINC000076612491 344030617 /nfs/dbraw/zinc/03/06/17/344030617.db2.gz GWEWFETUBZNORL-UHFFFAOYSA-N 0 3 226.707 1.647 40 0 BDABHN Nc1ccccc1N1CCN(C2CCC2)CC1 ZINC000378681783 343794706 /nfs/dbraw/zinc/79/47/06/343794706.db2.gz SVMGZSWJRWDETE-UHFFFAOYSA-N 0 3 231.343 1.943 40 0 BDABHN CC[C@@H](C)NC(=O)C[C@@H](N)c1ccccc1 ZINC000019434712 347020016 /nfs/dbraw/zinc/02/00/16/347020016.db2.gz YIKLYLZBWHRKCS-ZYHUDNBSSA-N 0 3 220.316 1.991 40 0 BDABHN CC(C)CNC(=O)C[C@H](N)c1ccccc1 ZINC000019518605 347023538 /nfs/dbraw/zinc/02/35/38/347023538.db2.gz YQZGMCGTCRGQDW-LBPRGKRZSA-N 0 3 220.316 1.849 40 0 BDABHN Cc1ccc(C)n1CCOCCN(C)C ZINC000001581197 346450537 /nfs/dbraw/zinc/45/05/37/346450537.db2.gz XKWKAFIDUXGSFK-UHFFFAOYSA-N 0 3 210.321 1.683 40 0 BDABHN Nc1cccc(NCc2ccncc2)n1 ZINC000001581665 346450904 /nfs/dbraw/zinc/45/09/04/346450904.db2.gz SVYUCMDBQLLHAP-UHFFFAOYSA-N 0 3 200.245 1.671 40 0 BDABHN Cc1cccc(CNCCCn2ccnc2)n1 ZINC000051575920 179092059 /nfs/dbraw/zinc/09/20/59/179092059.db2.gz LFENSKABYPWUGQ-UHFFFAOYSA-N 0 3 230.315 1.766 40 0 BDABHN Cc1cccc(NC(=O)CSC2=NCCN2)c1 ZINC000026441723 179129741 /nfs/dbraw/zinc/12/97/41/179129741.db2.gz XNTXNYQWQFUVCN-UHFFFAOYSA-N 0 3 249.339 1.626 40 0 BDABHN Nc1ccc(Cl)nc1NCCN1CCCC1 ZINC000038538644 348709832 /nfs/dbraw/zinc/70/98/32/348709832.db2.gz RDRKVIJXBLUKHX-UHFFFAOYSA-N 0 3 240.738 1.825 40 0 BDABHN C[C@@H](O)CN1CCCC[C@H]1c1cccnc1 ZINC000005529995 348932014 /nfs/dbraw/zinc/93/20/14/348932014.db2.gz VAZXXAVHCHRHJJ-YPMHNXCESA-N 0 3 220.316 1.989 40 0 biogenic,in-vitro BDABHN COC(=O)[C@@H]1CCCN1c1ccccc1CN ZINC000026896325 349333154 /nfs/dbraw/zinc/33/31/54/349333154.db2.gz VIVKLDMTZODPPY-LBPRGKRZSA-N 0 3 234.299 1.287 40 0 BDABHN COC(=O)C(C)(C)N1C[C@@H](C)C[C@H](C)C1 ZINC000022123092 350084535 /nfs/dbraw/zinc/08/45/35/350084535.db2.gz UBCNRDTZKHEWLX-UWVGGRQHSA-N 0 3 213.321 1.916 40 0 BDABHN CCN1CCC(c2nn(C)c3nccnc23)CC1 ZINC000257277442 351043530 /nfs/dbraw/zinc/04/35/30/351043530.db2.gz NXYWSNHSSGOLRK-UHFFFAOYSA-N 0 3 245.330 1.563 40 0 BDABHN NCC(=O)NCc1ccc(Cl)c(Cl)c1 ZINC000057521311 181353780 /nfs/dbraw/zinc/35/37/80/181353780.db2.gz PFNMPJJPYGNLHJ-UHFFFAOYSA-N 0 3 233.098 1.568 40 0 BDABHN Cc1ccccc1OC[C@@H]1CNCCO1 ZINC000011587385 370728626 /nfs/dbraw/zinc/72/86/26/370728626.db2.gz VUMNCOIUUGRFQR-NSHDSACASA-N 0 3 207.273 1.362 40 0 BDABHN Cc1c[nH]nc1[C@H]1CCN(Cc2[nH]cnc2C)C1 ZINC000205682420 368357244 /nfs/dbraw/zinc/35/72/44/368357244.db2.gz BYDPZSNVOPKLAD-NSHDSACASA-N 0 3 245.330 1.739 40 0 BDABHN CN([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000003186780 371905432 /nfs/dbraw/zinc/90/54/32/371905432.db2.gz ZVWSPVSUNHWYMN-NSHDSACASA-N 0 3 231.361 1.438 40 0 BDABHN O=C1OC[C@@H]2CCNCc3ccccc3N12 ZINC000225482981 182833939 /nfs/dbraw/zinc/83/39/39/182833939.db2.gz KNRNFSQYCXILMH-JTQLQIEISA-N 0 3 218.256 1.505 40 0 biogenic,in-vitro BDABHN OCCO[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079390540 183086022 /nfs/dbraw/zinc/08/60/22/183086022.db2.gz VYINATSXGHFSQT-AWEZNQCLSA-N 0 3 235.327 1.660 40 0 BDABHN OCCc1cc([C@@H]2CCCCN2CC2CC2)[nH]n1 ZINC000072350802 183100128 /nfs/dbraw/zinc/10/01/28/183100128.db2.gz BAHHTGTZNWCQQT-AWEZNQCLSA-N 0 3 249.358 1.882 40 0 BDABHN CCC[C@@H](C)NC(=O)C1CCN(C)CC1 ZINC000072849059 169367992 /nfs/dbraw/zinc/36/79/92/169367992.db2.gz OKZLLFUCAQVTBQ-SNVBAGLBSA-N 0 3 212.337 1.633 40 0 BDABHN CC(C)c1noc(-c2ccc[nH]c2=NN)n1 ZINC000070451570 384109280 /nfs/dbraw/zinc/10/92/80/384109280.db2.gz XCYDMCVFIZMPNE-UHFFFAOYSA-N 0 3 219.248 1.541 40 0 BDABHN COC(=O)/C=C/c1ccc(OCCN(C)C)cc1 ZINC000039151709 384109774 /nfs/dbraw/zinc/10/97/74/384109774.db2.gz PZPCPVYMFCODPJ-RMKNXTFCSA-N 0 3 249.310 1.813 40 0 BDABHN CCOc1ccc(CNC[C@@H](C)O)cc1 ZINC000005906467 384136578 /nfs/dbraw/zinc/13/65/78/384136578.db2.gz WCMRBXDCHAJRSF-SNVBAGLBSA-N 0 3 209.289 1.556 40 0 BDABHN C[C@H](N)c1cccnc1Br ZINC000091355932 384120731 /nfs/dbraw/zinc/12/07/31/384120731.db2.gz HSQGKURNDNZGRM-YFKPBYRVSA-N 0 3 201.067 1.864 40 0 BDABHN CC[C@@H](CO)NCc1ccccc1OC ZINC000005907678 384137515 /nfs/dbraw/zinc/13/75/15/384137515.db2.gz CYMCBJLCVNROQG-NSHDSACASA-N 0 3 209.289 1.556 40 0 BDABHN CC(C)N(Cc1ccsc1)C(=O)CN ZINC000079436261 384146879 /nfs/dbraw/zinc/14/68/79/384146879.db2.gz RNBAIVDWGRPVOE-UHFFFAOYSA-N 0 3 212.318 1.444 40 0 BDABHN Cc1cccnc1NC(=S)NCCN(C)C ZINC000007367992 384177172 /nfs/dbraw/zinc/17/71/72/384177172.db2.gz VUGRWAHCDVQMDD-UHFFFAOYSA-N 0 3 238.360 1.238 40 0 BDABHN CCOc1c(CNC[C@H](C)O)cccc1OC ZINC000008253474 384198947 /nfs/dbraw/zinc/19/89/47/384198947.db2.gz RTLMAEXWXWLUIE-JTQLQIEISA-N 0 3 239.315 1.564 40 0 BDABHN Cc1ccc2c(c1)c(=O)c1c(n2C)CCNC1 ZINC000072221273 384199732 /nfs/dbraw/zinc/19/97/32/384199732.db2.gz YORHYLJUYPFUHU-UHFFFAOYSA-N 0 3 228.295 1.493 40 0 BDABHN CC(C)N1CCC[C@H]1c1cc(CCO)n[nH]1 ZINC000072381386 384218028 /nfs/dbraw/zinc/21/80/28/384218028.db2.gz DUMIXPHNIFSMHB-LBPRGKRZSA-N 0 3 223.320 1.490 40 0 BDABHN CN1C(=O)CCC12CCN(Cc1ccco1)CC2 ZINC000096228008 384446374 /nfs/dbraw/zinc/44/63/74/384446374.db2.gz YUVUDMPQKXKZGJ-UHFFFAOYSA-N 0 3 248.326 1.866 40 0 BDABHN CCCCN(C)Cc1c(CN)cnn1C ZINC000408715518 384702023 /nfs/dbraw/zinc/70/20/23/384702023.db2.gz BKQKXEXGIMCESE-UHFFFAOYSA-N 0 3 210.325 1.111 40 0 BDABHN N[C@@H](c1nnc[nH]1)c1ccc(Cl)cc1 ZINC000083746171 384859834 /nfs/dbraw/zinc/85/98/34/384859834.db2.gz JGXXNPGLAMJPTK-MRVPVSSYSA-N 0 3 208.652 1.506 40 0 BDABHN CCCn1cc(-c2nc(CN)cs2)cn1 ZINC000095093931 384907622 /nfs/dbraw/zinc/90/76/22/384907622.db2.gz HWFWAYMQEJRVTM-UHFFFAOYSA-N 0 3 222.317 1.875 40 0 BDABHN CCSc1ncc(CNC2CC2)cn1 ZINC000062717310 385034822 /nfs/dbraw/zinc/03/48/22/385034822.db2.gz LRQKAACANMDVQT-UHFFFAOYSA-N 0 3 209.318 1.841 40 0 BDABHN Cn1cncc1CN1CC[C@@H](c2cc[nH]n2)C1 ZINC000072187629 385043351 /nfs/dbraw/zinc/04/33/51/385043351.db2.gz XAMOEMXCZBBQDH-SNVBAGLBSA-N 0 3 231.303 1.133 40 0 BDABHN CC(C)N1CCN(c2ccc(CCO)cn2)CC1 ZINC000072225624 385125573 /nfs/dbraw/zinc/12/55/73/385125573.db2.gz VSLHIWYSBGDKOE-UHFFFAOYSA-N 0 3 249.358 1.147 40 0 BDABHN C[C@H](N)c1c2c(c[nH]c1=O)CCCCC2 ZINC000072226580 385129116 /nfs/dbraw/zinc/12/91/16/385129116.db2.gz RWVIADQQRKKITF-QMMMGPOBSA-N 0 3 206.289 1.664 40 0 BDABHN Cc1c(CN)nnn1Cc1ccccc1F ZINC000062287122 385091020 /nfs/dbraw/zinc/09/10/20/385091020.db2.gz DDAIHNGMUYHSDX-UHFFFAOYSA-N 0 3 220.251 1.233 40 0 BDABHN CN1CCC[C@H]1c1cccnc1N1CCOCC1 ZINC000072216208 385094543 /nfs/dbraw/zinc/09/45/43/385094543.db2.gz PUNXHKFQQMQDFK-ZDUSSCGKSA-N 0 3 247.342 1.685 40 0 BDABHN CC(C)CS(=O)(=O)c1ccc(CN)cc1 ZINC000072220984 385096077 /nfs/dbraw/zinc/09/60/77/385096077.db2.gz OCZCPJTUYGTSQB-UHFFFAOYSA-N 0 3 227.329 1.575 40 0 BDABHN Nc1nc([C@H]2CCCCN2)cc(C(F)(F)F)n1 ZINC000072343663 385204769 /nfs/dbraw/zinc/20/47/69/385204769.db2.gz QEMBPMYPJSEMEZ-ZCFIWIBFSA-N 0 3 246.236 1.892 40 0 BDABHN CC[C@H]([C@H](N)C(C)(C)C)S(C)(=O)=O ZINC000096524916 385278018 /nfs/dbraw/zinc/27/80/18/385278018.db2.gz ZFNBSYOTISBHDD-SFYZADRCSA-N 0 3 207.339 1.183 40 0 BDABHN Cc1ccc(CN)c(OCC(F)F)n1 ZINC000095097308 385422467 /nfs/dbraw/zinc/42/24/67/385422467.db2.gz JMRQGFRMDBQFIE-UHFFFAOYSA-N 0 3 202.204 1.493 40 0 BDABHN Cc1cccc(C2CCN(CCO)CC2)n1 ZINC000257279348 385758270 /nfs/dbraw/zinc/75/82/70/385758270.db2.gz OGEVBXNSWGLEBE-UHFFFAOYSA-N 0 3 220.316 1.562 40 0 BDABHN Cn1cccc1CN1CC[C@H](c2cc[nH]n2)C1 ZINC000257305978 385762044 /nfs/dbraw/zinc/76/20/44/385762044.db2.gz SSIFOJVDHHCWRA-NSHDSACASA-N 0 3 230.315 1.738 40 0 BDABHN c1cncc(O[C@H]2COCCN(C3CCC3)C2)c1 ZINC000085435990 387453867 /nfs/dbraw/zinc/45/38/67/387453867.db2.gz NBOIKNCFWMXWDA-CQSZACIVSA-N 0 3 248.326 1.714 40 0 biogenic,in-vitro BDABHN CCCn1nccc1CNCCCOCC ZINC000164827215 387853016 /nfs/dbraw/zinc/85/30/16/387853016.db2.gz DIQUMCNPNCEZBW-UHFFFAOYSA-N 0 3 225.336 1.809 40 0 BDABHN CC(C)n1nccc1CNCCN(C)C ZINC000256051365 387857810 /nfs/dbraw/zinc/85/78/10/387857810.db2.gz IWIJZUMMSNEXCS-UHFFFAOYSA-N 0 3 210.325 1.115 40 0 BDABHN COC(=O)c1cc2c(nc1Cl)CCNC2 ZINC000090513314 388653537 /nfs/dbraw/zinc/65/35/37/388653537.db2.gz ABMYEXLGLUGBSM-UHFFFAOYSA-N 0 3 226.663 1.167 40 0 BDABHN Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1 ZINC000004203041 132316032 /nfs/dbraw/zinc/31/60/32/132316032.db2.gz OWNLZVDXQOGVDK-UHFFFAOYSA-N 0 3 245.248 1.697 40 0 BDABHN CCN1CCN(c2ccc(N)c(F)c2)CC1 ZINC000039102455 132346375 /nfs/dbraw/zinc/34/63/75/132346375.db2.gz ICUCGMJXHQEANC-UHFFFAOYSA-N 0 3 223.295 1.550 40 0 BDABHN Nc1ccc(N2CCNCC2)c(Cl)c1 ZINC000041138944 132349445 /nfs/dbraw/zinc/34/94/45/132349445.db2.gz AYFVRBCMOJCHKE-UHFFFAOYSA-N 0 3 211.696 1.332 40 0 BDABHN CN(C)[C@H](CN)c1cc(F)ccc1F ZINC000037233533 397991087 /nfs/dbraw/zinc/99/10/87/397991087.db2.gz ORBWMQQOWMHLDT-SNVBAGLBSA-N 0 3 200.232 1.526 40 0 BDABHN CC(C)CN1CCNCc2cccnc21 ZINC000096260842 166971396 /nfs/dbraw/zinc/97/13/96/166971396.db2.gz JWMYWDOIGLYGFN-UHFFFAOYSA-N 0 3 205.305 1.647 40 0 BDABHN CC(C)NC(=O)C[C@@H](N)c1ccccc1 ZINC000019488740 167065310 /nfs/dbraw/zinc/06/53/10/167065310.db2.gz DNFMVEOKVINWDT-LLVKDONJSA-N 0 3 206.289 1.601 40 0 BDABHN CCN(CC)CCn1cnc2ccccc2c1=O ZINC000001686960 169784957 /nfs/dbraw/zinc/78/49/57/169784957.db2.gz FTJRCOVCWNNAJG-UHFFFAOYSA-N 0 3 245.326 1.738 40 0 BDABHN CCNCc1cnn(CC(F)F)c1C ZINC000256051936 170130678 /nfs/dbraw/zinc/13/06/78/170130678.db2.gz LEAYWRZLJVDCOM-UHFFFAOYSA-N 0 3 203.236 1.566 40 0 BDABHN CC[C@@H]1SC2(CCN(C)CC2)NC1=O ZINC000013816318 171153880 /nfs/dbraw/zinc/15/38/80/171153880.db2.gz PHOZOHFUXHPOCK-QMMMGPOBSA-N 0 3 214.334 1.050 40 0 in-vitro BDABHN CC[C@H](CO)NCc1ccccc1OC ZINC000005908196 171452169 /nfs/dbraw/zinc/45/21/69/171452169.db2.gz CYMCBJLCVNROQG-LLVKDONJSA-N 0 3 209.289 1.556 40 0 BDABHN CN(C)[C@@H](c1cccnc1)C1COCOC1 ZINC000000000241 172523011 /nfs/dbraw/zinc/52/30/11/172523011.db2.gz SMZVRZPJXBGNFT-LBPRGKRZSA-N 0 3 222.288 1.305 40 0 in-man BDABHN CN1CCC(Oc2cccc(N)c2)CC1 ZINC000031978403 173000857 /nfs/dbraw/zinc/00/08/57/173000857.db2.gz KEMAETWBRDLVRA-UHFFFAOYSA-N 0 3 206.289 1.742 40 0 BDABHN COCCCNCc1cnn(CC(F)F)c1 ZINC000256051604 174248009 /nfs/dbraw/zinc/24/80/09/174248009.db2.gz JVAOAYHHYMWDJL-UHFFFAOYSA-N 0 3 233.262 1.274 40 0 BDABHN COCCN(C)[C@@H](CN)c1ccc(Cl)cc1 ZINC000041287761 174282407 /nfs/dbraw/zinc/28/24/07/174282407.db2.gz WKUQBDDWCPGCDB-LBPRGKRZSA-N 0 3 242.750 1.918 40 0 BDABHN COCCN1CC[C@@H](c2nc(C)c[nH]2)C1 ZINC000257310119 174313094 /nfs/dbraw/zinc/31/30/94/174313094.db2.gz UDTKXOPPLHVMDV-SNVBAGLBSA-N 0 3 209.293 1.154 40 0 BDABHN COc1ccc(-c2cc(CN)[nH]n2)cc1 ZINC000020270445 175031821 /nfs/dbraw/zinc/03/18/21/175031821.db2.gz TYSAFHOMPPQUSM-UHFFFAOYSA-N 0 3 203.245 1.544 40 0 BDABHN COc1ccc(Br)cc1[C@H](N)CN ZINC000035676944 175051130 /nfs/dbraw/zinc/05/11/30/175051130.db2.gz ATBIEYPQQNXRMC-MRVPVSSYSA-N 0 3 245.120 1.416 40 0 BDABHN COc1ccc(C)cc1CNC[C@@H](C)O ZINC000035161899 175075958 /nfs/dbraw/zinc/07/59/58/175075958.db2.gz JYAUCPKQAMDYSO-SNVBAGLBSA-N 0 3 209.289 1.474 40 0 BDABHN COc1cccc([C@@]2(C)CNCCO2)c1 ZINC000096526559 175291707 /nfs/dbraw/zinc/29/17/07/175291707.db2.gz WDMYNACHTAJTPT-GFCCVEGCSA-N 0 3 207.273 1.530 40 0 BDABHN COc1ccccc1[C@@H](CO)N1CCCC1 ZINC000041237220 175345845 /nfs/dbraw/zinc/34/58/45/175345845.db2.gz XHVCVUFMZUMRAE-GFCCVEGCSA-N 0 3 221.300 1.824 40 0 BDABHN O=c1[n-]c([C@H]2CCC[NH2+]2)nc2ccncc21 ZINC000253536336 324191750 /nfs/dbraw/zinc/19/17/50/324191750.db2.gz NYNVJYWMUIFUNC-SECBINFHSA-N 0 3 216.244 1.155 40 0 BDABHN CNCc1sc(N(C)C)nc1C(F)(F)F ZINC000216616031 490104537 /nfs/dbraw/zinc/10/45/37/490104537.db2.gz ATYHNTZYYYRWGG-UHFFFAOYSA-N 0 3 239.266 1.947 40 0 BDABHN CC(C)(C)OC(=O)N1CC[C@@H]2NC=C[C@H]21 ZINC000228931772 518812482 /nfs/dbraw/zinc/81/24/82/518812482.db2.gz FHYMBTSBUBUOJC-DTWKUNHWSA-N 0 3 210.277 1.481 40 0 BDABHN Cc1cc(N(C)C)cc([C@@H]2CNCCO2)n1 ZINC000257198067 178095753 /nfs/dbraw/zinc/09/57/53/178095753.db2.gz RNTIDQYXOLPLQR-LBPRGKRZSA-N 0 3 221.304 1.117 40 0 BDABHN CN(CCO)CC[C@H]1COc2ccccc2O1 ZINC000001638857 342706520 /nfs/dbraw/zinc/70/65/20/342706520.db2.gz RLTYCLLSHWGJIQ-NSHDSACASA-N 0 3 237.299 1.141 40 0 BDABHN Nc1cc(CCc2ccc(F)cc2)nc(N)n1 ZINC000001690750 342709517 /nfs/dbraw/zinc/70/95/17/342709517.db2.gz FJLNGUMMTVVRME-UHFFFAOYSA-N 0 3 232.262 1.565 40 0 BDABHN CCN(CC)Cn1nnc2ccccc21 ZINC000001717603 342710844 /nfs/dbraw/zinc/71/08/44/342710844.db2.gz QCBPLHSUOPIPBO-UHFFFAOYSA-N 0 3 204.277 1.731 40 0 BDABHN CCCOc1cc2ncc(CN)c(C)n2n1 ZINC000225725694 398281076 /nfs/dbraw/zinc/28/10/76/398281076.db2.gz UTJQRJLPDIYBBY-UHFFFAOYSA-N 0 3 220.276 1.285 40 0 BDABHN COC(=O)C[C@@H](C)NCc1ccccn1 ZINC000035748425 343303400 /nfs/dbraw/zinc/30/34/00/343303400.db2.gz QVNMELJMEQIBIR-SECBINFHSA-N 0 3 208.261 1.123 40 0 BDABHN CCN(Cc1ccccc1C)C(=O)[C@H](C)N ZINC000036199764 343304604 /nfs/dbraw/zinc/30/46/04/343304604.db2.gz CWTXOVKNZJGANQ-NSHDSACASA-N 0 3 220.316 1.691 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1ccccc1Cl ZINC000037798658 343311647 /nfs/dbraw/zinc/31/16/47/343311647.db2.gz XIHBFIOMPRJLSJ-QMMMGPOBSA-N 0 3 226.707 1.646 40 0 BDABHN CCN1CCN(C[C@H]2Cc3ccccc3N2)CC1 ZINC000096524015 343759000 /nfs/dbraw/zinc/75/90/00/343759000.db2.gz YOANJFDVQDMTAP-CQSZACIVSA-N 0 3 245.370 1.661 40 0 BDABHN COC[C@@H]1CCCCN1C(=O)[C@H]1CCCCN1 ZINC000395945387 343810782 /nfs/dbraw/zinc/81/07/82/343810782.db2.gz HMFJHULFPFXJEC-NWDGAFQWSA-N 0 3 240.347 1.156 40 0 BDABHN Cc1ccccc1Cn1cncc1CN ZINC000085197324 344507429 /nfs/dbraw/zinc/50/74/29/344507429.db2.gz NEKYWLPJYQDDIE-UHFFFAOYSA-N 0 3 201.273 1.699 40 0 BDABHN Cc1cccc(NC(=O)CNC2CC2)c1 ZINC000019405093 179128491 /nfs/dbraw/zinc/12/84/91/179128491.db2.gz FEJQDIMBWJGMBB-UHFFFAOYSA-N 0 3 204.273 1.686 40 0 BDABHN Cc1ccccc1CNC(=O)C1CCN(C)CC1 ZINC000074707311 179278240 /nfs/dbraw/zinc/27/82/40/179278240.db2.gz ORYBWZFYDIFWOO-UHFFFAOYSA-N 0 3 246.354 1.953 40 0 BDABHN CC(=O)N1CC[C@H](N2CCc3ccccc3C2)C1 ZINC000225683831 191133043 /nfs/dbraw/zinc/13/30/43/191133043.db2.gz HHTSERYVAXVVEL-HNNXBMFYSA-N 0 3 244.338 1.666 40 0 BDABHN COC(=O)[C@@H](CN)c1c[nH]c2ccc(OC)cc21 ZINC000000000392 363042477 /nfs/dbraw/zinc/04/24/77/363042477.db2.gz YFEDJMLMWJSRJJ-JTQLQIEISA-N 0 3 248.282 1.392 40 0 in-man BDABHN CCOc1ccccc1[C@H](CN)N(C)C ZINC000019796138 363147332 /nfs/dbraw/zinc/14/73/32/363147332.db2.gz BSRJPKHPOWGXHU-NSHDSACASA-N 0 3 208.305 1.647 40 0 BDABHN C[C@H](N)C(=O)NCc1ccccc1Cl ZINC000011957428 355771553 /nfs/dbraw/zinc/77/15/53/355771553.db2.gz FNJCPXUFBFZZCV-ZETCQYMHSA-N 0 3 212.680 1.303 40 0 BDABHN Cc1cc(-c2ncc[nH]2)nc([C@@H]2CCCN2)n1 ZINC000205687253 368358804 /nfs/dbraw/zinc/35/88/04/368358804.db2.gz PDTGXIBBVZHOSV-VIFPVBQESA-N 0 3 229.287 1.600 40 0 BDABHN CC(C)(C)CC(=O)N1CCN2CCC[C@@H]2C1 ZINC000027932816 371555383 /nfs/dbraw/zinc/55/53/83/371555383.db2.gz FGEUUJJXRYGHFB-LLVKDONJSA-N 0 3 224.348 1.729 40 0 BDABHN O=C(CCN1CCC[C@H](O)C1)c1ccccc1 ZINC000038438515 372604055 /nfs/dbraw/zinc/60/40/55/372604055.db2.gz VZBUWWZRBXHVJA-ZDUSSCGKSA-N 0 3 233.311 1.716 40 0 BDABHN O=c1cc([C@H]2CCCCN2)nc2[nH]ccn21 ZINC000257259885 183261510 /nfs/dbraw/zinc/26/15/10/183261510.db2.gz LAMXYRHUWSLAQD-MRVPVSSYSA-N 0 3 218.260 1.250 40 0 BDABHN CCCN(CCC)CC(=O)N1CCCC1=O ZINC000003152766 169147928 /nfs/dbraw/zinc/14/79/28/169147928.db2.gz GHSKXCLBHAXLFK-UHFFFAOYSA-N 0 3 226.320 1.257 40 0 BDABHN CC(C)[C@H](N)C(=O)N[C@@H](C)c1ccccn1 ZINC000035694969 383872169 /nfs/dbraw/zinc/87/21/69/383872169.db2.gz HKXMBRHRQZSLDA-ONGXEEELSA-N 0 3 221.304 1.242 40 0 BDABHN CN(C)C[C@@]1(C)Cc2ccsc2[C@@H]1O ZINC000001615699 383911663 /nfs/dbraw/zinc/91/16/63/383911663.db2.gz FQCISXOVQQDYON-WDEREUQCSA-N 0 3 211.330 1.906 40 0 BDABHN CC(=O)C[C@@H]1CCC[C@@H](CC(C)=O)N1C ZINC000001713154 383927600 /nfs/dbraw/zinc/92/76/00/383927600.db2.gz YAUAJQOAQPDXSN-RYUDHWBXSA-N 0 3 211.305 1.798 40 0 BDABHN CC(C)(C)c1noc(-c2ccnc(NN)c2)n1 ZINC000070451559 384107634 /nfs/dbraw/zinc/10/76/34/384107634.db2.gz BZCZRMRAVQUGPS-UHFFFAOYSA-N 0 3 233.275 1.715 40 0 BDABHN CC(C)(C)c1noc(-c2cc[nH]c(=NN)c2)n1 ZINC000070451559 384107639 /nfs/dbraw/zinc/10/76/39/384107639.db2.gz BZCZRMRAVQUGPS-UHFFFAOYSA-N 0 3 233.275 1.715 40 0 BDABHN Cc1ccc(C2(O)CCN(CCO)CC2)cc1 ZINC000072344659 384208275 /nfs/dbraw/zinc/20/82/75/384208275.db2.gz ZFTOAFAOZDUKGE-UHFFFAOYSA-N 0 3 235.327 1.271 40 0 BDABHN Cc1ccc(F)c2c(=O)c3c(n(C)c12)CCNC3 ZINC000072221281 384200922 /nfs/dbraw/zinc/20/09/22/384200922.db2.gz JHCQSVXDZUGUHC-UHFFFAOYSA-N 0 3 246.285 1.632 40 0 BDABHN CN(C)c1cc([C@@H]2CCCN2C)ccn1 ZINC000072381251 384215768 /nfs/dbraw/zinc/21/57/68/384215768.db2.gz ZDQAUSSZYFTLRN-NSHDSACASA-N 0 3 205.305 1.914 40 0 BDABHN CC(C)N1CCC[C@@H]1c1nnc2n1CCN(C)C2 ZINC000072373890 384216970 /nfs/dbraw/zinc/21/69/70/384216970.db2.gz ZLPSZMMVAORANL-LLVKDONJSA-N 0 3 249.362 1.269 40 0 BDABHN CNc1cc(C)nc([C@@H]2CCCN(C)C2)n1 ZINC000072381298 384217942 /nfs/dbraw/zinc/21/79/42/384217942.db2.gz UYCZSBKJDIJBHQ-SNVBAGLBSA-N 0 3 220.320 1.636 40 0 BDABHN COCCn1nc(CN)c2ccccc21 ZINC000070630839 384601603 /nfs/dbraw/zinc/60/16/03/384601603.db2.gz RTWPVIIJGZVPOS-UHFFFAOYSA-N 0 3 205.261 1.141 40 0 BDABHN Clc1ccccc1C[C@@H]1CNCCO1 ZINC000071518402 384952460 /nfs/dbraw/zinc/95/24/60/384952460.db2.gz UEJPPPXUQJCYHS-SNVBAGLBSA-N 0 3 211.692 1.871 40 0 BDABHN Fc1ccc(-n2cc3c(n2)CCNC3)cc1 ZINC000084930866 384904712 /nfs/dbraw/zinc/90/47/12/384904712.db2.gz LKZDWSQCIGULEU-UHFFFAOYSA-N 0 3 217.247 1.657 40 0 BDABHN O=C1NCC[C@]12CCCN(Cc1ccco1)CC2 ZINC000108528474 385051398 /nfs/dbraw/zinc/05/13/98/385051398.db2.gz SURKEQRZEKPVJO-AWEZNQCLSA-N 0 3 248.326 1.772 40 0 BDABHN CNCc1ccc(Br)nc1C ZINC000072224009 385116844 /nfs/dbraw/zinc/11/68/44/385116844.db2.gz KWXCEMWWJVQFAO-UHFFFAOYSA-N 0 3 215.094 1.872 40 0 BDABHN c1cnc(N2CCOCC2)c([C@H]2CCCCN2)c1 ZINC000072216235 385094182 /nfs/dbraw/zinc/09/41/82/385094182.db2.gz QTCZPIBEWSBKQO-CYBMUJFWSA-N 0 3 247.342 1.733 40 0 BDABHN COc1ccc(CN2CC[C@@H](O)C2)cc1 ZINC000038538979 385311416 /nfs/dbraw/zinc/31/14/16/385311416.db2.gz FVNIYVNCXKSWBF-LLVKDONJSA-N 0 3 207.273 1.262 40 0 BDABHN COc1ccc(CN2C[C@@H](O)C(C)(C)C2)cc1 ZINC000335796161 385321111 /nfs/dbraw/zinc/32/11/11/385321111.db2.gz VPFRKLVMPRESEZ-CYBMUJFWSA-N 0 3 235.327 1.898 40 0 BDABHN CC(C)C[C@@H](N)C(=O)NCC1CC(C)C1 ZINC000096523455 385269079 /nfs/dbraw/zinc/26/90/79/385269079.db2.gz FXZZMTTULQDXTR-VQXHTEKXSA-N 0 3 212.337 1.522 40 0 BDABHN CN(Cc1ccccc1)C(=O)CNC1CC1 ZINC000037387023 385642198 /nfs/dbraw/zinc/64/21/98/385642198.db2.gz DQPIZMJMXNQKNG-UHFFFAOYSA-N 0 3 218.300 1.397 40 0 BDABHN c1cncc(CO[C@H]2CC[C@@H]3NCCO[C@H]32)c1 ZINC000306143174 385992306 /nfs/dbraw/zinc/99/23/06/385992306.db2.gz XVASXYMEOKXDKT-RWMBFGLXSA-N 0 3 234.299 1.118 40 0 BDABHN NCc1ccc2nnc(-c3cccc(F)c3)n2c1 ZINC000098214131 386582741 /nfs/dbraw/zinc/58/27/41/386582741.db2.gz HZJZDEKLIRVYIY-UHFFFAOYSA-N 0 3 242.257 1.994 40 0 BDABHN CO[C@H]1Cn2nccc2CN(C2CCCC2)C1 ZINC000247834578 386734964 /nfs/dbraw/zinc/73/49/64/386734964.db2.gz IOPGONIETHSFCO-CYBMUJFWSA-N 0 3 235.331 1.656 40 0 BDABHN COC[C@@H]1CNCc2cnn(CC3CCCC3)c21 ZINC000096044742 387012957 /nfs/dbraw/zinc/01/29/57/387012957.db2.gz KEAKKYAIVNWKPK-ZDUSSCGKSA-N 0 3 249.358 1.907 40 0 BDABHN c1nn(CC2CC2)cc1CNC[C@@H]1CCCO1 ZINC000575415172 387023501 /nfs/dbraw/zinc/02/35/01/387023501.db2.gz QXZXFBSYKHWXQV-ZDUSSCGKSA-N 0 3 235.331 1.562 40 0 BDABHN FC(F)Cn1cc(CNC[C@H]2CCCO2)cn1 ZINC000256051052 387859156 /nfs/dbraw/zinc/85/91/56/387859156.db2.gz HMXAOGUWRILFQB-SNVBAGLBSA-N 0 3 245.273 1.417 40 0 BDABHN CCCn1nc(C)cc1CNC[C@@H]1CCCO1 ZINC000256052755 387861095 /nfs/dbraw/zinc/86/10/95/387861095.db2.gz ONFSKPTYQUKULD-ZDUSSCGKSA-N 0 3 237.347 1.870 40 0 BDABHN CN[C@H](CN)c1c(F)cccc1Cl ZINC000050269879 387954737 /nfs/dbraw/zinc/95/47/37/387954737.db2.gz ZJYXZZRBIYAUPX-MRVPVSSYSA-N 0 3 202.660 1.698 40 0 BDABHN CCOC[C@H]1CNCc2c1cnn2CC ZINC000306130971 388628835 /nfs/dbraw/zinc/62/88/35/388628835.db2.gz JTUKSMDXUNGVDN-SECBINFHSA-N 0 3 209.293 1.126 40 0 BDABHN CSc1ncc(CNC(C)(C)CO)cn1 ZINC000062717200 388656186 /nfs/dbraw/zinc/65/61/86/388656186.db2.gz PBODDKNVSPYYIW-UHFFFAOYSA-N 0 3 227.333 1.059 40 0 BDABHN C[C@H](NC1CC1)C(=O)Nc1ccccc1 ZINC000020299946 388762157 /nfs/dbraw/zinc/76/21/57/388762157.db2.gz WZOCSNKLYHIBGU-VIFPVBQESA-N 0 3 204.273 1.766 40 0 BDABHN COc1ccc([C@H](N)c2n[nH]c(C(C)C)n2)cc1 ZINC000095533653 388777301 /nfs/dbraw/zinc/77/73/01/388777301.db2.gz QBNIEZCOOHQFSH-NSHDSACASA-N 0 3 246.314 1.985 40 0 BDABHN COc1ccc([C@@H](N)c2n[nH]c(C)n2)cc1OC ZINC000095533784 388777789 /nfs/dbraw/zinc/77/77/89/388777789.db2.gz SWJLCZWUWUCROO-LLVKDONJSA-N 0 3 248.286 1.178 40 0 BDABHN Cc1cc(N2CCNCC2)nc(C2CC2)n1 ZINC000096516917 132242065 /nfs/dbraw/zinc/24/20/65/132242065.db2.gz CNKKOMXDIPIXEA-UHFFFAOYSA-N 0 3 218.304 1.072 40 0 BDABHN Cc1cc(=NN)nc(N2CCCCC2)[nH]1 ZINC000008731104 132319294 /nfs/dbraw/zinc/31/92/94/132319294.db2.gz OGBIDXHTKJVDOI-UHFFFAOYSA-N 0 3 207.281 1.061 40 0 BDABHN Cc1cc(=NN)nc(N2CCC(C)CC2)[nH]1 ZINC000057331578 132365576 /nfs/dbraw/zinc/36/55/76/132365576.db2.gz OXRIGUHDBCLZMN-UHFFFAOYSA-N 0 3 221.308 1.307 40 0 BDABHN NCCS(=O)(=O)Cc1ccc(Cl)cc1 ZINC000026509229 398053507 /nfs/dbraw/zinc/05/35/07/398053507.db2.gz ZGEXVBXVECRGHW-UHFFFAOYSA-N 0 3 233.720 1.214 40 0 BDABHN CC(C)CNC(=S)NCCN1CCCCC1 ZINC000004216834 167000168 /nfs/dbraw/zinc/00/01/68/167000168.db2.gz OBWREWNNFDJLRK-UHFFFAOYSA-N 0 3 243.420 1.592 40 0 BDABHN CCN(CC)CCS(=O)CCN(CC)CC ZINC000001621760 487598812 /nfs/dbraw/zinc/59/88/12/487598812.db2.gz MWFDWIJVEHBESU-UHFFFAOYSA-N 0 3 248.436 1.419 40 0 BDABHN N[C@@H]1c2ccc(Br)cc2C[C@H]1O ZINC000072406690 410027795 /nfs/dbraw/zinc/02/77/95/410027795.db2.gz YZIMVSYYLNJRLQ-RKDXNWHRSA-N 0 3 228.089 1.366 40 0 BDABHN CCOC(=O)C[C@@H](N)Cc1ccccc1O ZINC000199566816 170230791 /nfs/dbraw/zinc/23/07/91/170230791.db2.gz KSFGTHNYJKUWHF-JTQLQIEISA-N 0 3 223.272 1.215 40 0 BDABHN CCOCCCNCc1c(C)cnn1C ZINC000256052835 170380118 /nfs/dbraw/zinc/38/01/18/170380118.db2.gz OWDSAJAGTHPBPU-UHFFFAOYSA-N 0 3 211.309 1.245 40 0 BDABHN CCO[C@H](CN)c1ccc(OC)cc1OC ZINC000062711886 170504411 /nfs/dbraw/zinc/50/44/11/170504411.db2.gz OUYFDOBLIWNFRX-GFCCVEGCSA-N 0 3 225.288 1.740 40 0 BDABHN C[C@@H]1CCCN(Cc2cc(N)nn2C)C1 ZINC000408716670 411905205 /nfs/dbraw/zinc/90/52/05/411905205.db2.gz PNYXBTHXNGGLAN-SECBINFHSA-N 0 3 208.309 1.234 40 0 BDABHN CCn1cccc1-c1noc([C@H]2CCCN2)n1 ZINC000328579713 172203550 /nfs/dbraw/zinc/20/35/50/172203550.db2.gz XMFLAIDWOPGLNU-SECBINFHSA-N 0 3 232.287 1.983 40 0 BDABHN CN(C)C(=O)c1cccc(C2CCN(C)CC2)n1 ZINC000072379294 173002013 /nfs/dbraw/zinc/00/20/13/173002013.db2.gz LQDWTFRQFMDHEC-UHFFFAOYSA-N 0 3 247.342 1.593 40 0 BDABHN CN(C)c1cccc([C@@H]2CCCN(C)C2)n1 ZINC000072381282 173023545 /nfs/dbraw/zinc/02/35/45/173023545.db2.gz YONCOEFAOFFNFI-LLVKDONJSA-N 0 3 219.332 1.957 40 0 BDABHN CN1CCC[C@H](c2nccnc2-c2ncc[nH]2)C1 ZINC000257262437 173047619 /nfs/dbraw/zinc/04/76/19/173047619.db2.gz LLKJTBYRDXWJDG-JTQLQIEISA-N 0 3 243.314 1.676 40 0 BDABHN CN1CCC[C@H](c2ccc(NCCO)cn2)C1 ZINC000072383417 173048529 /nfs/dbraw/zinc/04/85/29/173048529.db2.gz ZWYYMYCMRYQSPD-NSHDSACASA-N 0 3 235.331 1.295 40 0 BDABHN C[NH2+]C[C@H](O)c1cc([O-])ccc1Br ZINC000077284975 173376801 /nfs/dbraw/zinc/37/68/01/173376801.db2.gz SKZKBBVZWIUKHL-VIFPVBQESA-N 0 3 246.104 1.408 40 0 in-vitro BDABHN COCCCNCc1ccnn1C(C)C ZINC000256051658 174247864 /nfs/dbraw/zinc/24/78/64/174247864.db2.gz KBBGBFXPSNDTDE-UHFFFAOYSA-N 0 3 211.309 1.590 40 0 BDABHN COCCN1CCC[C@H](Cc2ncccn2)C1 ZINC000257206375 174307344 /nfs/dbraw/zinc/30/73/44/174307344.db2.gz BDCCUAYCOWPKPK-GFCCVEGCSA-N 0 3 235.331 1.378 40 0 BDABHN COCCNCc1cnn(CC(F)(F)F)c1 ZINC000054720463 174335766 /nfs/dbraw/zinc/33/57/66/174335766.db2.gz GNULKGLQYZHMGA-UHFFFAOYSA-N 0 3 237.225 1.181 40 0 BDABHN COCCNCc1cnn(C2CCCC2)c1 ZINC000054720460 174336091 /nfs/dbraw/zinc/33/60/91/174336091.db2.gz GWMHIRBFTXOZII-UHFFFAOYSA-N 0 3 223.320 1.734 40 0 BDABHN COc1ccc(-c2oncc2CN)cc1 ZINC000071508843 175043146 /nfs/dbraw/zinc/04/31/46/175043146.db2.gz BEGKQTPYGVYDNN-UHFFFAOYSA-N 0 3 204.229 1.809 40 0 BDABHN COc1ccc(NC(=O)C2CCN(C)CC2)cc1 ZINC000074713362 175140787 /nfs/dbraw/zinc/14/07/87/175140787.db2.gz VIDFQXVHRPPTSE-UHFFFAOYSA-N 0 3 248.326 1.976 40 0 BDABHN COc1ccc(OCCN(C)C)c(C=O)c1 ZINC000037093847 175172852 /nfs/dbraw/zinc/17/28/52/175172852.db2.gz DPXPFHZOOOTJEI-UHFFFAOYSA-N 0 3 223.272 1.448 40 0 BDABHN COc1cccc(OC[C@H]2CNCCO2)c1 ZINC000011587414 175284036 /nfs/dbraw/zinc/28/40/36/175284036.db2.gz CAIBSLGEKNOIJR-GFCCVEGCSA-N 0 3 223.272 1.062 40 0 BDABHN COc1cccc([C@H](CO)N2CCCC2)c1 ZINC000041237239 175293958 /nfs/dbraw/zinc/29/39/58/175293958.db2.gz IPBXPAGIKYBIOX-ZDUSSCGKSA-N 0 3 221.300 1.824 40 0 BDABHN C[C@@H](c1ccccn1)N1CCC(O)CC1 ZINC000072203932 176027624 /nfs/dbraw/zinc/02/76/24/176027624.db2.gz IUVAEXQMFRVBLP-JTQLQIEISA-N 0 3 206.289 1.599 40 0 BDABHN CC(C)CN1C(=O)C[C@H](N)[C@H]1c1cccnc1 ZINC000062209891 323090886 /nfs/dbraw/zinc/09/08/86/323090886.db2.gz MZVMWXNKEYQFOP-WCQYABFASA-N 0 3 233.315 1.338 40 0 BDABHN COC(=O)[C@@H]1C[C@@H](N)c2cc(F)ccc2O1 ZINC000040546784 323409744 /nfs/dbraw/zinc/40/97/44/323409744.db2.gz GKJNKHRZXFQWAP-SCZZXKLOSA-N 0 3 225.219 1.150 40 0 BDABHN COCCNCc1cnc(NC(C)C)nc1 ZINC000062717629 518061989 /nfs/dbraw/zinc/06/19/89/518061989.db2.gz BALBGVVZNRQHDB-UHFFFAOYSA-N 0 3 224.308 1.033 40 0 BDABHN COc1ccc(Cn2cncc2N)cc1 ZINC000199545303 524265509 /nfs/dbraw/zinc/26/55/09/524265509.db2.gz BTQNUWNPUCYTCX-UHFFFAOYSA-N 0 3 203.245 1.522 40 0 BDABHN Cc1cc(C)c(C(=O)NCCN(C)C)cc1C ZINC000074951576 398211499 /nfs/dbraw/zinc/21/14/99/398211499.db2.gz SLVIKMCPPIIRSJ-UHFFFAOYSA-N 0 3 234.343 1.903 40 0 BDABHN Cc1cc(=O)[n-]c(C2CC[NH+](C)CC2)n1 ZINC000257310703 178204071 /nfs/dbraw/zinc/20/40/71/178204071.db2.gz UGEJONVIPGERHG-UHFFFAOYSA-N 0 3 207.277 1.300 40 0 BDABHN Cc1cc2c(cc1CN1CC[C@@H](CO)C1)OCO2 ZINC000013570130 178288867 /nfs/dbraw/zinc/28/88/67/178288867.db2.gz CGVJBJAGEGJGBD-LLVKDONJSA-N 0 3 249.310 1.538 40 0 BDABHN Cc1ccc(-c2nc3c(c(=O)[n-]2)CCNC3)cc1 ZINC000072221332 178336634 /nfs/dbraw/zinc/33/66/34/178336634.db2.gz MMXYLEIHYUTJGA-UHFFFAOYSA-N 0 3 241.294 1.391 40 0 BDABHN Cc1ccc(-c2nc3c(c(=O)[n-]2)CC[NH2+]C3)cc1 ZINC000072221332 178336635 /nfs/dbraw/zinc/33/66/35/178336635.db2.gz MMXYLEIHYUTJGA-UHFFFAOYSA-N 0 3 241.294 1.391 40 0 BDABHN C=Cc1cnc(N2CCNCC2)c(C)c1 ZINC000072222545 259320816 /nfs/dbraw/zinc/32/08/16/259320816.db2.gz BQIYGLMVVOGONL-UHFFFAOYSA-N 0 3 203.289 1.443 40 0 BDABHN COc1ccc(Cn2cnc(CN)c2)cc1F ZINC000071545331 343302505 /nfs/dbraw/zinc/30/25/05/343302505.db2.gz ATALVEBZROKEDJ-UHFFFAOYSA-N 0 3 235.262 1.538 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1ccc(F)cc1 ZINC000035206869 343302872 /nfs/dbraw/zinc/30/28/72/343302872.db2.gz GKDAZGLZHZRCGB-QMMMGPOBSA-N 0 3 210.252 1.131 40 0 BDABHN COC(=O)C[C@H](C)NCc1ccc(F)cc1 ZINC000035748333 343303358 /nfs/dbraw/zinc/30/33/58/343303358.db2.gz ZVXFUMAMXNSEGD-VIFPVBQESA-N 0 3 225.263 1.867 40 0 BDABHN CCN(Cc1ccccc1C)C(=O)CN ZINC000036199746 343312195 /nfs/dbraw/zinc/31/21/95/343312195.db2.gz UVZFNOGDOQDXNY-UHFFFAOYSA-N 0 3 206.289 1.302 40 0 BDABHN CCN(Cc1cccc(F)c1)C(=O)[C@H](C)N ZINC000037801007 343312205 /nfs/dbraw/zinc/31/22/05/343312205.db2.gz SJFIODQDWOYOLH-VIFPVBQESA-N 0 3 224.279 1.521 40 0 BDABHN CCN(Cc1ccc(F)cc1)C(=O)CN ZINC000076584905 343366713 /nfs/dbraw/zinc/36/67/13/343366713.db2.gz CCYKBPJZIJECCT-UHFFFAOYSA-N 0 3 210.252 1.133 40 0 BDABHN NCc1cn(Cc2cc(F)ccc2F)cn1 ZINC000236231021 343795625 /nfs/dbraw/zinc/79/56/25/343795625.db2.gz JDDOAAOFCCWVTC-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN Cc1ccccc1-c1ccc(=O)n(CCN)n1 ZINC000575622825 343875257 /nfs/dbraw/zinc/87/52/57/343875257.db2.gz VCIXSOLVPMDQQI-UHFFFAOYSA-N 0 3 229.283 1.177 40 0 BDABHN Cc1cc(-n2cc(CN)nn2)ccc1Cl ZINC000585143384 344178480 /nfs/dbraw/zinc/17/84/80/344178480.db2.gz FXZFOESXXJQKBM-UHFFFAOYSA-N 0 3 222.679 1.688 40 0 BDABHN CN1C[C@H]2[C@@H](CCN2C(=O)c2ccsc2)C1 ZINC000585107626 344134852 /nfs/dbraw/zinc/13/48/52/344134852.db2.gz ALQLHJFBHMVPPA-ONGXEEELSA-N 0 3 236.340 1.524 40 0 BDABHN Nc1n[nH]c2nc([C@H]3CCCCN3)ccc12 ZINC000019695518 347031882 /nfs/dbraw/zinc/03/18/82/347031882.db2.gz KMKAFWCFIQMFMT-MRVPVSSYSA-N 0 3 217.276 1.355 40 0 BDABHN Cc1cc(C)cc(OC[C@H]2CNCCO2)c1 ZINC000011587396 344374972 /nfs/dbraw/zinc/37/49/72/344374972.db2.gz XGJAZIQXEVIHPS-CYBMUJFWSA-N 0 3 221.300 1.671 40 0 BDABHN O=C(CNC1CC1)Nc1ccc(F)cc1 ZINC000019281525 344459768 /nfs/dbraw/zinc/45/97/68/344459768.db2.gz UNAZHZFHESEBPT-UHFFFAOYSA-N 0 3 208.236 1.516 40 0 BDABHN Cc1cccc(CNC(=O)C2CCN(C)CC2)c1 ZINC000074707314 179085673 /nfs/dbraw/zinc/08/56/73/179085673.db2.gz RXKDHBQPQBRUBR-UHFFFAOYSA-N 0 3 246.354 1.953 40 0 BDABHN COC(=O)[C@H](C(C)C)N1CCC(C)CC1 ZINC000022123338 350084384 /nfs/dbraw/zinc/08/43/84/350084384.db2.gz DZFTVPOHLWWIRN-NSHDSACASA-N 0 3 213.321 1.916 40 0 BDABHN Cc1nnc([C@@H](N)Cc2ccccc2)[nH]1 ZINC000048630508 180039078 /nfs/dbraw/zinc/03/90/78/180039078.db2.gz HKVILAHXKCWSBA-JTQLQIEISA-N 0 3 202.261 1.356 40 0 BDABHN Cc1nnc([C@@H]([NH3+])Cc2ccccc2)[n-]1 ZINC000048630508 180039079 /nfs/dbraw/zinc/03/90/79/180039079.db2.gz HKVILAHXKCWSBA-JTQLQIEISA-N 0 3 202.261 1.356 40 0 BDABHN Cc1nc([C@@H]2CCC[N@@H+]2CC2CC2)cc(=O)[n-]1 ZINC000072361361 180045345 /nfs/dbraw/zinc/04/53/45/180045345.db2.gz YUKYOVWJQMEFAS-LBPRGKRZSA-N 0 3 233.315 1.625 40 0 BDABHN Cc1nc([C@@H]2CCC[N@H+]2CC2CC2)cc(=O)[n-]1 ZINC000072361361 180045349 /nfs/dbraw/zinc/04/53/49/180045349.db2.gz YUKYOVWJQMEFAS-LBPRGKRZSA-N 0 3 233.315 1.625 40 0 BDABHN Cc1ncc([C@@H](CN)N2CCCCC2)cn1 ZINC000074073206 180174322 /nfs/dbraw/zinc/17/43/22/180174322.db2.gz SLCWACIQXYOTGW-GFCCVEGCSA-N 0 3 220.320 1.271 40 0 BDABHN Cc1nccc([C@]2(C)CCCN(C)C2)n1 ZINC000072381263 180208697 /nfs/dbraw/zinc/20/86/97/180208697.db2.gz CDKGVDYQBFPASO-GFCCVEGCSA-N 0 3 205.305 1.768 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)Cc1cccc(F)c1 ZINC000020266678 363145341 /nfs/dbraw/zinc/14/53/41/363145341.db2.gz DFYHRFLVRGNCCJ-LBPRGKRZSA-N 0 3 238.306 1.767 40 0 BDABHN CCOc1ccccc1[C@@H](CN)N(C)C ZINC000019796134 353120473 /nfs/dbraw/zinc/12/04/73/353120473.db2.gz BSRJPKHPOWGXHU-LLVKDONJSA-N 0 3 208.305 1.647 40 0 BDABHN NCc1cccc(S(=O)(=O)C(F)(F)F)c1 ZINC000091252803 188499051 /nfs/dbraw/zinc/49/90/51/188499051.db2.gz YQPOVRLFYHVUFY-UHFFFAOYSA-N 0 3 239.218 1.439 40 0 BDABHN N[C@H](CC(=O)NC[C@@H]1CCCO1)c1ccccc1 ZINC000019440015 355331779 /nfs/dbraw/zinc/33/17/79/355331779.db2.gz DMZJZKJDHOFBDB-QWHCGFSZSA-N 0 3 248.326 1.372 40 0 BDABHN N=C(N)c1sccc1Br ZINC000084298011 181196900 /nfs/dbraw/zinc/19/69/00/181196900.db2.gz FZKRMBUNXWYMLG-UHFFFAOYSA-N 0 3 205.080 1.795 40 0 BDABHN CCN1CCC[C@@H](Nc2ncccc2N)C1 ZINC000049193288 355959931 /nfs/dbraw/zinc/95/99/31/355959931.db2.gz JFOUONBEBZLARB-SNVBAGLBSA-N 0 3 220.320 1.560 40 0 BDABHN CC[C@@H](C)[C@H](N)C(=O)NCc1ccccn1 ZINC000011805473 370760340 /nfs/dbraw/zinc/76/03/40/370760340.db2.gz SBCMBPWGCXAFCF-KOLCDFICSA-N 0 3 221.304 1.071 40 0 BDABHN Cc1c[nH]nc1[C@@H]1CCCN(Cc2cnc[nH]2)C1 ZINC000205682448 368356737 /nfs/dbraw/zinc/35/67/37/368356737.db2.gz JQIPIFNWRXFEID-LLVKDONJSA-N 0 3 245.330 1.821 40 0 BDABHN O=C(Nc1ccccc1)[C@H]1C[C@@H]2CNC[C@H]1O2 ZINC000096253402 182376844 /nfs/dbraw/zinc/37/68/44/182376844.db2.gz BQAHLQBTNLLTFK-GRYCIOLGSA-N 0 3 232.283 1.002 40 0 BDABHN OCC[C@@H]1CNCc2c(Cl)cccc21 ZINC000095884230 183094196 /nfs/dbraw/zinc/09/41/96/183094196.db2.gz NDSTTYGLXFFSBY-MRVPVSSYSA-N 0 3 211.692 1.909 40 0 BDABHN c1cc([C@@H]2CCN(Cc3ccncc3)C2)n[nH]1 ZINC000072187722 183345513 /nfs/dbraw/zinc/34/55/13/183345513.db2.gz AYDGUHQZRVTPBJ-GFCCVEGCSA-N 0 3 228.299 1.794 40 0 BDABHN c1ncc(CN2CCC[C@@H](c3ccncn3)C2)[nH]1 ZINC000257250191 183361300 /nfs/dbraw/zinc/36/13/00/183361300.db2.gz JLLFMHABDSQNNI-LLVKDONJSA-N 0 3 243.314 1.579 40 0 BDABHN CCCNCc1ccnn1CC(F)(F)F ZINC000256049643 169268003 /nfs/dbraw/zinc/26/80/03/169268003.db2.gz ATDDZCCKZFYHEI-UHFFFAOYSA-N 0 3 221.226 1.945 40 0 BDABHN C[C@@H](N)c1cccnc1Br ZINC000091355933 384120661 /nfs/dbraw/zinc/12/06/61/384120661.db2.gz HSQGKURNDNZGRM-RXMQYKEDSA-N 0 3 201.067 1.864 40 0 BDABHN COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1O ZINC000072187437 384198474 /nfs/dbraw/zinc/19/84/74/384198474.db2.gz LNTDJAQQPGLCGB-STQMWFEESA-N 0 3 249.310 1.042 40 0 BDABHN Nc1nccc([C@H]2CCCN2C2CCOCC2)n1 ZINC000072357346 384214701 /nfs/dbraw/zinc/21/47/01/384214701.db2.gz FQHWZKHGFMEONY-GFCCVEGCSA-N 0 3 248.330 1.375 40 0 BDABHN CC(C)N1CC(c2[nH]nc3nccnc32)C1 ZINC000072381398 384216652 /nfs/dbraw/zinc/21/66/52/384216652.db2.gz NESXQOLDHREOHQ-UHFFFAOYSA-N 0 3 217.276 1.161 40 0 BDABHN COc1cc(CN)c(OC)cc1Cl ZINC000071464441 384452229 /nfs/dbraw/zinc/45/22/29/384452229.db2.gz LTFKAPKDWJBBMW-UHFFFAOYSA-N 0 3 201.653 1.816 40 0 BDABHN CC(C)N1CCCC[C@@H]1c1cc(CO)n[nH]1 ZINC000019695397 384534770 /nfs/dbraw/zinc/53/47/70/384534770.db2.gz KYQGWBLFAODZNN-GFCCVEGCSA-N 0 3 223.320 1.837 40 0 BDABHN CC(C)N1CCCC[C@@H]1c1cc(CO)[nH]n1 ZINC000019695397 384534778 /nfs/dbraw/zinc/53/47/78/384534778.db2.gz KYQGWBLFAODZNN-GFCCVEGCSA-N 0 3 223.320 1.837 40 0 BDABHN CN(Cc1cc(N)n(C)n1)C1CCCCC1 ZINC000408715720 384701626 /nfs/dbraw/zinc/70/16/26/384701626.db2.gz CXBBECWXHOTKFB-UHFFFAOYSA-N 0 3 222.336 1.767 40 0 BDABHN COc1c(C)c(C)ccc1CNC[C@@H](C)O ZINC000095094888 384957053 /nfs/dbraw/zinc/95/70/53/384957053.db2.gz LWFWABRHKIZMRL-SNVBAGLBSA-N 0 3 223.316 1.782 40 0 BDABHN O=C1NCC[C@@]12CCCN(Cc1ccco1)CC2 ZINC000108528477 385049563 /nfs/dbraw/zinc/04/95/63/385049563.db2.gz SURKEQRZEKPVJO-CQSZACIVSA-N 0 3 248.326 1.772 40 0 BDABHN COc1ccc(C[C@H]2CNCCO2)cc1OC ZINC000084049984 385051663 /nfs/dbraw/zinc/05/16/63/385051663.db2.gz KEFUKKBDWNJHSF-NSHDSACASA-N 0 3 237.299 1.235 40 0 BDABHN Fc1cccc2onc(N3CCNCC3)c21 ZINC000072208996 385064884 /nfs/dbraw/zinc/06/48/84/385064884.db2.gz VFUKITQQBWVZHM-UHFFFAOYSA-N 0 3 221.235 1.377 40 0 BDABHN CCC(=O)c1cnc(N2CCNCC2)c(C)c1 ZINC000072222531 385109263 /nfs/dbraw/zinc/10/92/63/385109263.db2.gz XBWYSLVXQKCLQQ-UHFFFAOYSA-N 0 3 233.315 1.392 40 0 BDABHN CC[C@@H](O)c1cnc(N2CCNCC2)c(C)c1 ZINC000072222536 385110302 /nfs/dbraw/zinc/11/03/02/385110302.db2.gz FKOJRGLBTFCJRB-GFCCVEGCSA-N 0 3 235.331 1.243 40 0 BDABHN CN1CCC(C(=O)NC2CCCCC2)CC1 ZINC000060580409 385092210 /nfs/dbraw/zinc/09/22/10/385092210.db2.gz NUOUYKXGYWICQM-UHFFFAOYSA-N 0 3 224.348 1.777 40 0 BDABHN CS(=O)(=O)c1ccc(CN)c2ccccc21 ZINC000085391377 385156109 /nfs/dbraw/zinc/15/61/09/385156109.db2.gz PSCORSGAMMQEQF-UHFFFAOYSA-N 0 3 235.308 1.702 40 0 BDABHN COC(=O)[C@@]12CC1C(=O)c1cc(F)ccc1O2 ZINC000085392953 385159361 /nfs/dbraw/zinc/15/93/61/385159361.db2.gz DPMOBOCMRVWCJX-PRHODGIISA-N 0 3 236.198 1.333 40 0 BDABHN CCc1cc(N2CCNCC2)nc(C2CC2)n1 ZINC000096516918 385255479 /nfs/dbraw/zinc/25/54/79/385255479.db2.gz WCGZGYGIRORZRQ-UHFFFAOYSA-N 0 3 232.331 1.326 40 0 BDABHN COC(=O)c1cc(CN)cnc1C(C)C ZINC000096529559 385282513 /nfs/dbraw/zinc/28/25/13/385282513.db2.gz RJGCDEAHVXQVTH-UHFFFAOYSA-N 0 3 208.261 1.450 40 0 BDABHN CC(C)[C@H](N)C(=O)NCc1cccc(F)c1 ZINC000020473664 385289598 /nfs/dbraw/zinc/28/95/98/385289598.db2.gz POVPDMAHGLFIPM-NSHDSACASA-N 0 3 224.279 1.425 40 0 BDABHN NCc1ccc(Cc2ccc(CN)o2)o1 ZINC000039411646 385749725 /nfs/dbraw/zinc/74/97/25/385749725.db2.gz RXCAXCFDZGHHIN-UHFFFAOYSA-N 0 3 206.245 1.381 40 0 BDABHN CC1(C(N)=O)CCN(Cc2ccncc2)CC1 ZINC000257230756 385755398 /nfs/dbraw/zinc/75/53/98/385755398.db2.gz GDTPRKRCDQRRKG-UHFFFAOYSA-N 0 3 233.315 1.169 40 0 BDABHN CO[C@@H]1Cn2nccc2CN(CC2CCCC2)C1 ZINC000247904006 386735014 /nfs/dbraw/zinc/73/50/14/386735014.db2.gz WOHINVVYMXZEIL-AWEZNQCLSA-N 0 3 249.358 1.904 40 0 BDABHN CCCn1cc(CNCCOC)c(C)n1 ZINC000070631440 387855466 /nfs/dbraw/zinc/85/54/66/387855466.db2.gz RHFMBBBPWKQKLQ-UHFFFAOYSA-N 0 3 211.309 1.338 40 0 BDABHN CC[C@H](C)n1nccc1CNCCCOC ZINC000256050768 387859108 /nfs/dbraw/zinc/85/91/08/387859108.db2.gz GKSDFMKBLPZCHK-NSHDSACASA-N 0 3 225.336 1.980 40 0 BDABHN COc1cccc([C@@H]2CN(C)C[C@H]2CO)c1 ZINC000242620197 388399980 /nfs/dbraw/zinc/39/99/80/388399980.db2.gz PXVHDGQRKTXDLF-AAEUAGOBSA-N 0 3 221.300 1.333 40 0 BDABHN COc1ccc(CN(C)C(=O)[C@H](C)N)cc1 ZINC000037797830 388610444 /nfs/dbraw/zinc/61/04/44/388610444.db2.gz KWWJHZYAALPHJV-VIFPVBQESA-N 0 3 222.288 1.001 40 0 BDABHN c1cncc(-c2nnc([C@H]3CCC[NH2+]3)[n-]2)c1 ZINC000019340806 388580833 /nfs/dbraw/zinc/58/08/33/388580833.db2.gz HBACZVIIYAOEKF-SECBINFHSA-N 0 3 215.260 1.291 40 0 BDABHN CN1C[C@@H](CO)[C@@H](c2ccc(F)cc2)C1 ZINC000199235639 388622481 /nfs/dbraw/zinc/62/24/81/388622481.db2.gz ZMPBLBRIIUTUJO-CMPLNLGQSA-N 0 3 209.264 1.463 40 0 BDABHN CCOCCCNCc1cnc(SC)nc1 ZINC000062717213 388655773 /nfs/dbraw/zinc/65/57/73/388655773.db2.gz KPAWBLHUVWFGAP-UHFFFAOYSA-N 0 3 241.360 1.715 40 0 BDABHN CN1CCC[C@]2(C1)CN(c1ccccc1)CCO2 ZINC000063527632 132241647 /nfs/dbraw/zinc/24/16/47/132241647.db2.gz NUEAHVRCZBMZFA-HNNXBMFYSA-N 0 3 246.354 1.988 40 0 BDABHN CCc1ccccc1NC(=O)CNC1CC1 ZINC000037386627 322902561 /nfs/dbraw/zinc/90/25/61/322902561.db2.gz QNXZQKKUMUQOFS-UHFFFAOYSA-N 0 3 218.300 1.940 40 0 BDABHN CC(C)[NH2+]C[C@H](O)c1ccc([O-])c2ncccc12 ZINC000001582760 167115106 /nfs/dbraw/zinc/11/51/06/167115106.db2.gz RSDQHEMTUCMUPQ-ZDUSSCGKSA-N 0 3 246.310 1.972 40 0 in-man BDABHN CC(C)OCc1ncn2c1CNCCC2 ZINC000096259998 167272735 /nfs/dbraw/zinc/27/27/35/167272735.db2.gz BYXHNQKPPSODKH-UHFFFAOYSA-N 0 3 209.293 1.301 40 0 BDABHN CCOC(=O)C[C@H](NC)c1ccccc1 ZINC000038917066 170233448 /nfs/dbraw/zinc/23/34/48/170233448.db2.gz DBMDBUGTXCKNCV-NSHDSACASA-N 0 3 207.273 1.900 40 0 BDABHN CCOC(=O)[C@H](CN)c1ccc2c(c1)OCO2 ZINC000026895770 170273032 /nfs/dbraw/zinc/27/30/32/170273032.db2.gz WMEYUYSOUHYOPL-SECBINFHSA-N 0 3 237.255 1.021 40 0 BDABHN CC[C@@H]1CCCCN1Cc1cc(N)nn1C ZINC000408716426 411882210 /nfs/dbraw/zinc/88/22/10/411882210.db2.gz MVDZBJBKZRVKRG-SNVBAGLBSA-N 0 3 222.336 1.767 40 0 BDABHN CCn1c2ccccc2cc(CN)c1=O ZINC000040165806 172131894 /nfs/dbraw/zinc/13/18/94/172131894.db2.gz QAJBEESDZRYYNP-UHFFFAOYSA-N 0 3 202.257 1.480 40 0 BDABHN CCn1c(C)cc(NCCN(C)C)cc1=O ZINC000016808169 172136409 /nfs/dbraw/zinc/13/64/09/172136409.db2.gz WVIFTANWWNKJJV-UHFFFAOYSA-N 0 3 223.320 1.150 40 0 BDABHN CCn1cc(CNCCCCO)c(C)n1 ZINC000256050601 172169843 /nfs/dbraw/zinc/16/98/43/172169843.db2.gz FRTCVDUQKHMCOJ-UHFFFAOYSA-N 0 3 211.309 1.074 40 0 BDABHN CN(C)Cc1ccc(NC(N)=S)cc1 ZINC000020160451 172500886 /nfs/dbraw/zinc/50/08/86/172500886.db2.gz RJSUNRSLCNJWIC-UHFFFAOYSA-N 0 3 209.318 1.404 40 0 BDABHN CN1CCC[C@H]1c1nccnc1-n1ccnc1 ZINC000072382196 173057888 /nfs/dbraw/zinc/05/78/88/173057888.db2.gz JAOVEODSSMCAFP-JTQLQIEISA-N 0 3 229.287 1.429 40 0 BDABHN COc1cc2nccc(N)c2c(OC)c1 ZINC000050844171 175008410 /nfs/dbraw/zinc/00/84/10/175008410.db2.gz OJBREKNTGDAYFQ-UHFFFAOYSA-N 0 3 204.229 1.834 40 0 BDABHN COc1cc2c(cc1OC)C([C@H](C)N)=NCC2 ZINC000036724818 175024845 /nfs/dbraw/zinc/02/48/45/175024845.db2.gz YASRSAKSZWANLU-QMMMGPOBSA-N 0 3 234.299 1.396 40 0 BDABHN COc1ccc2cc3c(nc2c1)N(N)CC3 ZINC000036724586 175225342 /nfs/dbraw/zinc/22/53/42/175225342.db2.gz PLVQEPYIPAPLCI-UHFFFAOYSA-N 0 3 215.256 1.480 40 0 BDABHN COc1cccc(OC[C@@H]2CNCCO2)c1 ZINC000011587413 175284371 /nfs/dbraw/zinc/28/43/71/175284371.db2.gz CAIBSLGEKNOIJR-LBPRGKRZSA-N 0 3 223.272 1.062 40 0 BDABHN COc1ccccc1[C@@H]1CN(C)C[C@@H]1CO ZINC000217673467 175348108 /nfs/dbraw/zinc/34/81/08/175348108.db2.gz QUNRHFORAMKQMF-ZYHUDNBSSA-N 0 3 221.300 1.333 40 0 BDABHN C[C@H]1CCCC[C@@H]1NC(=O)CNC1CC1 ZINC000037388777 177081815 /nfs/dbraw/zinc/08/18/15/177081815.db2.gz ATXPKMUYJYYRAP-ONGXEEELSA-N 0 3 210.321 1.433 40 0 BDABHN COC(=O)[C@@H]1CN(Cc2ccccc2)CC1C ZINC001560406203 991469577 /nfs/dbraw/zinc/46/95/77/991469577.db2.gz KZNXGKPJMVBMTH-CYBMUJFWSA-N 0 3 232.303 1.886 40 0 BDABHN CCN1CCC[C@@H](c2cccc(C(=O)NC)n2)C1 ZINC000072360820 343979494 /nfs/dbraw/zinc/97/94/94/343979494.db2.gz DVJSQIOSFNIAND-LLVKDONJSA-N 0 3 247.342 1.641 40 0 BDABHN CC(C)CN1CCC[C@H]1c1cccc(C(N)=O)n1 ZINC000072379393 343979928 /nfs/dbraw/zinc/97/99/28/343979928.db2.gz LMGQXJFAAKNEQI-ZDUSSCGKSA-N 0 3 247.342 1.973 40 0 BDABHN Cc1cc(=O)cc([C@@H]2CCCN(C)C2)[nH]1 ZINC000072381209 178199618 /nfs/dbraw/zinc/19/96/18/178199618.db2.gz DXCJWFDNSCCFCK-SNVBAGLBSA-N 0 3 206.289 1.905 40 0 BDABHN Fc1ccc(-n2ncc3c2CCNC3)cc1 ZINC000040441646 343403148 /nfs/dbraw/zinc/40/31/48/343403148.db2.gz MKYQMDIHBVCACW-UHFFFAOYSA-N 0 3 217.247 1.657 40 0 BDABHN NCc1cn(Cc2ccc(F)cc2F)cn1 ZINC000236234598 343795493 /nfs/dbraw/zinc/79/54/93/343795493.db2.gz YHDXNHCDOHPGRW-UHFFFAOYSA-N 0 3 223.226 1.668 40 0 BDABHN Clc1ccccc1OC[C@@H]1CNCCO1 ZINC000011587417 344375013 /nfs/dbraw/zinc/37/50/13/344375013.db2.gz RYWXNQIWNDSHQK-VIFPVBQESA-N 0 3 227.691 1.707 40 0 BDABHN c1ncc2nc([C@@H]3CCCCN3)[nH]c2n1 ZINC000084252541 344409367 /nfs/dbraw/zinc/40/93/67/344409367.db2.gz UIWWWFQILXJOCS-ZETCQYMHSA-N 0 3 203.249 1.168 40 0 BDABHN Cc1cc([C@@H]2CCCCN2C)c[nH]c1=O ZINC000072217971 344513983 /nfs/dbraw/zinc/51/39/83/344513983.db2.gz CEHJVFUALXIYEK-NSHDSACASA-N 0 3 206.289 1.840 40 0 BDABHN CC(C)(C)OC([O-])=NC(=O)C1CC[NH2+]CC1 ZINC000143509406 345866020 /nfs/dbraw/zinc/86/60/20/345866020.db2.gz WZFPEKVIKISEGL-UHFFFAOYSA-N 0 3 228.292 1.037 40 0 BDABHN CC(C)(C)OC(=O)[N-]C(=O)C1CC[NH2+]CC1 ZINC000143509406 345866023 /nfs/dbraw/zinc/86/60/23/345866023.db2.gz WZFPEKVIKISEGL-UHFFFAOYSA-N 0 3 228.292 1.037 40 0 BDABHN CC(C)(C)NCc1cnc(N2CCCC2)nc1 ZINC000048326745 350699067 /nfs/dbraw/zinc/69/90/67/350699067.db2.gz CVNAEQRNZIBTTA-UHFFFAOYSA-N 0 3 234.347 1.965 40 0 BDABHN C[C@H](O)CN1CCCC[C@@H]1c1cccnc1 ZINC000000035457 363043487 /nfs/dbraw/zinc/04/34/87/363043487.db2.gz VAZXXAVHCHRHJJ-WCQYABFASA-N 0 3 220.316 1.989 40 0 biogenic,in-vitro BDABHN C[C@H](N)C(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000040414596 363145045 /nfs/dbraw/zinc/14/50/45/363145045.db2.gz XBQPGKREUKFCAL-YUMQZZPRSA-N 0 3 210.252 1.350 40 0 BDABHN CCCNc1ncc(CNCCCCO)cn1 ZINC000062717730 259521724 /nfs/dbraw/zinc/52/17/24/259521724.db2.gz ANBZKHSDOIPDTM-UHFFFAOYSA-N 0 3 238.335 1.161 40 0 BDABHN NCC(=O)NCc1c(Cl)cccc1Cl ZINC000079420210 181353465 /nfs/dbraw/zinc/35/34/65/181353465.db2.gz BSJKVMBUPPKGBW-UHFFFAOYSA-N 0 3 233.098 1.568 40 0 BDABHN CC[C@@H](C)[C@H](N)C(=O)N1CCC(C)CC1 ZINC000011959250 370803818 /nfs/dbraw/zinc/80/38/18/370803818.db2.gz ABKYPXAITGORTR-MNOVXSKESA-N 0 3 212.337 1.618 40 0 BDABHN Cc1ccc(Cn2cncc2CN)cc1 ZINC000075126451 370090066 /nfs/dbraw/zinc/09/00/66/370090066.db2.gz UOVMXTNJNBMMTD-UHFFFAOYSA-N 0 3 201.273 1.699 40 0 BDABHN OCC1(O)CCN(Cc2ccccc2)CC1 ZINC000034211301 183039917 /nfs/dbraw/zinc/03/99/17/183039917.db2.gz YBYAVGXEXYQIPB-UHFFFAOYSA-N 0 3 221.300 1.006 40 0 BDABHN OCC[C@H]1CNCc2cccc(Cl)c21 ZINC000095884232 183098807 /nfs/dbraw/zinc/09/88/07/183098807.db2.gz WCMPXYYISLKSAY-VIFPVBQESA-N 0 3 211.692 1.909 40 0 BDABHN OC[C@H](c1ccccc1F)N1CCCC1 ZINC000041218384 183145364 /nfs/dbraw/zinc/14/53/64/183145364.db2.gz IMBVHIILFBPELX-GFCCVEGCSA-N 0 3 209.264 1.955 40 0 BDABHN CC(C)N1CCC[C@H](c2ccnc(N)n2)C1 ZINC000072356943 384013966 /nfs/dbraw/zinc/01/39/66/384013966.db2.gz KEIRCUXDMDLLRR-JTQLQIEISA-N 0 3 220.320 1.647 40 0 BDABHN CN1CCC(C(=O)N2CCCCCC2)CC1 ZINC000070755645 384136476 /nfs/dbraw/zinc/13/64/76/384136476.db2.gz CBQVBQSSFBFETE-UHFFFAOYSA-N 0 3 224.348 1.731 40 0 BDABHN CN(C)CCNC(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000005509017 384119126 /nfs/dbraw/zinc/11/91/26/384119126.db2.gz FLMRCMWDPRPBGI-STQMWFEESA-N 0 3 232.327 1.468 40 0 BDABHN Cc1cc(C)nc([C@H]2CCCN(C)C2)n1 ZINC000072381297 384217152 /nfs/dbraw/zinc/21/71/52/384217152.db2.gz VNUFGHQCKGEVKW-NSHDSACASA-N 0 3 205.305 1.903 40 0 BDABHN CN(C)c1cc(C[C@@H]2CCCN(C)C2)ncn1 ZINC000072381289 384218064 /nfs/dbraw/zinc/21/80/64/384218064.db2.gz BGOROEKWRGCGHK-NSHDSACASA-N 0 3 234.347 1.427 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccccc1OC ZINC000199307234 384241848 /nfs/dbraw/zinc/24/18/48/384241848.db2.gz WDEWEEAIKZZIRC-NWDGAFQWSA-N 0 3 249.310 1.513 40 0 BDABHN c1cncc(N2CCC[C@]3(CNCCO3)C2)c1 ZINC000096226324 384443516 /nfs/dbraw/zinc/44/35/16/384443516.db2.gz AMZZWJAZIRCTFJ-ZDUSSCGKSA-N 0 3 233.315 1.040 40 0 BDABHN CC(C)(C)OC(=O)N1CC([C@@H](F)CN)C1 ZINC000258226762 384548982 /nfs/dbraw/zinc/54/89/82/384548982.db2.gz FWUFPXRFMIHHAV-QMMMGPOBSA-N 0 3 218.272 1.150 40 0 BDABHN COC(=O)c1cc2c(c(F)c1)[C@@H](N)CC2 ZINC000238383594 384588279 /nfs/dbraw/zinc/58/82/79/384588279.db2.gz WRIPLDISBGJDLL-VIFPVBQESA-N 0 3 209.220 1.558 40 0 BDABHN CCCCNC(=O)N1CCN2CCC[C@H]2C1 ZINC000027932136 384759751 /nfs/dbraw/zinc/75/97/51/384759751.db2.gz RYIQOSVQISSMEY-NSHDSACASA-N 0 3 225.336 1.276 40 0 BDABHN CN(C)[C@@]1(c2ccccc2)CCC(=O)NC1 ZINC000072210159 385063637 /nfs/dbraw/zinc/06/36/37/385063637.db2.gz DUVBSPSZLSXXOE-ZDUSSCGKSA-N 0 3 218.300 1.354 40 0 BDABHN Cn1cncc1CN1CC[C@H](c2cc[nH]n2)C1 ZINC000072187628 385042860 /nfs/dbraw/zinc/04/28/60/385042860.db2.gz XAMOEMXCZBBQDH-JTQLQIEISA-N 0 3 231.303 1.133 40 0 BDABHN CCc1ccc2c(c1)C(=O)C1C[C@]1(C(=O)OC)O2 ZINC000085392933 385159279 /nfs/dbraw/zinc/15/92/79/385159279.db2.gz FOFWWXNUQIEFPP-HZMBPMFUSA-N 0 3 246.262 1.756 40 0 BDABHN CC[C@H]([C@H](N)C(C)(C)C)S(=O)(=O)CC ZINC000096524987 385278663 /nfs/dbraw/zinc/27/86/63/385278663.db2.gz LTGLMVZZOWMPKI-BDAKNGLRSA-N 0 3 221.366 1.573 40 0 BDABHN NC[C@H](c1ccccn1)N1CCCCCC1 ZINC000019395040 385513665 /nfs/dbraw/zinc/51/36/65/385513665.db2.gz LQKHGGQOGXXYGW-CYBMUJFWSA-N 0 3 219.332 1.957 40 0 BDABHN CN(C)C[C@@H]1C(=O)[C@@H]2C[C@H]1[C@H]1CCC[C@H]21 ZINC000004807774 385613149 /nfs/dbraw/zinc/61/31/49/385613149.db2.gz NGVULNLBXHSZGF-NGDQXYMTSA-N 0 3 207.317 1.799 40 0 BDABHN Cc1cc(-c2cncn2C)nc([C@H]2CCCN2)n1 ZINC000257307912 385762181 /nfs/dbraw/zinc/76/21/81/385762181.db2.gz TUQJDYASLVVJAP-SNVBAGLBSA-N 0 3 243.314 1.610 40 0 BDABHN NC[C@@H](c1cc(F)ccc1F)N1CCOCC1 ZINC000037233439 385827186 /nfs/dbraw/zinc/82/71/86/385827186.db2.gz JUTUPMHRIVKLDR-LBPRGKRZSA-N 0 3 242.269 1.297 40 0 BDABHN O=C1CC2(CN(Cc3ccccc3)C2)CN1 ZINC000216646647 385869758 /nfs/dbraw/zinc/86/97/58/385869758.db2.gz YLXBEZVUFJTKCX-UHFFFAOYSA-N 0 3 216.284 1.009 40 0 BDABHN CCc1ccc(CNC[C@H]2CCCO2)[nH]1 ZINC000226019316 386233571 /nfs/dbraw/zinc/23/35/71/386233571.db2.gz JIKDWZPEDLBDQO-GFCCVEGCSA-N 0 3 208.305 1.846 40 0 BDABHN COC(=O)[C@@H]1CC[C@H](c2ccccc2)NC1 ZINC000215438787 386355961 /nfs/dbraw/zinc/35/59/61/386355961.db2.gz AASKKLGNFGJCHU-VXGBXAGGSA-N 0 3 219.284 1.900 40 0 BDABHN NCc1ccc(C[C@@H]2CNC(=O)OC2)s1 ZINC000218692073 386408885 /nfs/dbraw/zinc/40/88/85/386408885.db2.gz MTNYMQARKRPCGG-SSDOTTSWSA-N 0 3 226.301 1.105 40 0 BDABHN CO[C@@H]1Cn2cccc2CN(C(C)C)C1 ZINC000248031526 386741017 /nfs/dbraw/zinc/74/10/17/386741017.db2.gz XQZXSUKWUNYVTD-GFCCVEGCSA-N 0 3 208.305 1.727 40 0 BDABHN NCc1nc(C(F)(F)F)n2ccccc12 ZINC000212063334 386898698 /nfs/dbraw/zinc/89/86/98/386898698.db2.gz PRESXSLRPXNUPI-UHFFFAOYSA-N 0 3 215.178 1.812 40 0 BDABHN c1ccc(OC[C@H]2C[C@H]3OCCN[C@H]3C2)nc1 ZINC000096250533 387026324 /nfs/dbraw/zinc/02/63/24/387026324.db2.gz IMNVOPBCAIYZKB-GRYCIOLGSA-N 0 3 234.299 1.227 40 0 BDABHN Cc1c(O)c(=O)ccn1CCN1CCCCC1 ZINC000049841463 387076847 /nfs/dbraw/zinc/07/68/47/387076847.db2.gz FHWPYLOOLWUSBQ-UHFFFAOYSA-N 0 3 236.315 1.348 40 0 BDABHN Cc1nnc([C@H]2CCN(Cc3ccco3)C2)o1 ZINC000049169199 387420668 /nfs/dbraw/zinc/42/06/68/387420668.db2.gz WZOIPBXAKGOYRT-JTQLQIEISA-N 0 3 233.271 1.961 40 0 biogenic,in-vitro BDABHN COC(=O)[C@H]1CN(C)C[C@H]1c1cccs1 ZINC000242575126 387675054 /nfs/dbraw/zinc/67/50/54/387675054.db2.gz NSVKEPSAPPWVRX-BDAKNGLRSA-N 0 3 225.313 1.566 40 0 BDABHN c1cc2cc(N3CCNCC3)ccc2cn1 ZINC000026895988 387802003 /nfs/dbraw/zinc/80/20/03/387802003.db2.gz YRAWOBIYPTYSJG-UHFFFAOYSA-N 0 3 213.284 1.644 40 0 in-vitro BDABHN CCCn1cc(CNC[C@H]2CCCO2)cn1 ZINC000116912134 387852445 /nfs/dbraw/zinc/85/24/45/387852445.db2.gz SOVSCVKOYZAKDE-GFCCVEGCSA-N 0 3 223.320 1.562 40 0 BDABHN CCCn1nccc1CNC[C@@H]1CCCO1 ZINC000164827351 387853178 /nfs/dbraw/zinc/85/31/78/387853178.db2.gz PKDRQSZUTPBJDQ-LBPRGKRZSA-N 0 3 223.320 1.562 40 0 BDABHN Cc1nn(C(C)C)cc1CNCCCCO ZINC000256052988 387860258 /nfs/dbraw/zinc/86/02/58/387860258.db2.gz POATXBBHGLTBJK-UHFFFAOYSA-N 0 3 225.336 1.635 40 0 BDABHN CCS(=O)(=O)[C@H](CN)C1CCCCC1 ZINC000217769677 388380748 /nfs/dbraw/zinc/38/07/48/388380748.db2.gz JYLRGQBIFGYQLB-SNVBAGLBSA-N 0 3 219.350 1.329 40 0 BDABHN CC(C)N(C)Cc1cnc2n1CCN[C@H]2C ZINC000107491733 388616805 /nfs/dbraw/zinc/61/68/05/388616805.db2.gz MGTIVKYUTVTQBE-JTQLQIEISA-N 0 3 222.336 1.388 40 0 BDABHN CCOC[C@H]1CNCc2c1cnn2CC1CC1 ZINC000306142155 388629157 /nfs/dbraw/zinc/62/91/57/388629157.db2.gz WRPPYGQZIIULAY-LLVKDONJSA-N 0 3 235.331 1.516 40 0 BDABHN CSCC[C@@H](N)C(=O)N1CCCCCC1 ZINC000062725428 388655764 /nfs/dbraw/zinc/65/57/64/388655764.db2.gz UTJVLMZRCMMAHI-SNVBAGLBSA-N 0 3 230.377 1.469 40 0 BDABHN Cc1ccc(OC[C@@H]2CNCCO2)cc1 ZINC000011587389 388708052 /nfs/dbraw/zinc/70/80/52/388708052.db2.gz CBTFVMDQMXEZAE-LBPRGKRZSA-N 0 3 207.273 1.362 40 0 BDABHN Cc1cc2c(ncnc2N2CCNCC2)s1 ZINC000019951892 132329128 /nfs/dbraw/zinc/32/91/28/132329128.db2.gz NUAYYCIHEUYVIF-UHFFFAOYSA-N 0 3 234.328 1.409 40 0 BDABHN CN1CCC[C@H]1c1cccc(N2CCOCC2)n1 ZINC000072386615 132397210 /nfs/dbraw/zinc/39/72/10/132397210.db2.gz YXYKJCGTTODPQW-ZDUSSCGKSA-N 0 3 247.342 1.685 40 0 BDABHN C[C@@H]1Cc2nc(Br)sc2CN1 ZINC000265540550 135145162 /nfs/dbraw/zinc/14/51/62/135145162.db2.gz DTIKEBYHANMUCT-SCSAIBSYSA-N 0 3 233.134 1.940 40 0 BDABHN O=C(Nc1cccc(O)c1)[C@@H]1CCCCCN1 ZINC000080998207 135385568 /nfs/dbraw/zinc/38/55/68/135385568.db2.gz WMRIJAGHIALTKF-LBPRGKRZSA-N 0 3 234.299 1.863 40 0 BDABHN Cn1nc(C(F)(F)F)c2c1CNCC2 ZINC000039105401 398075163 /nfs/dbraw/zinc/07/51/63/398075163.db2.gz MOQGQGWZDSFFJM-UHFFFAOYSA-N 0 3 205.183 1.085 40 0 BDABHN CC(C)N1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000067800914 167025047 /nfs/dbraw/zinc/02/50/47/167025047.db2.gz ZAKSXYZRRWKMGM-JTQLQIEISA-N 0 3 228.336 1.994 40 0 BDABHN CC(C)OCCCNC(=O)C1CCN(C)CC1 ZINC000096624950 167217980 /nfs/dbraw/zinc/21/79/80/167217980.db2.gz UBJQLXRNBMFPCJ-UHFFFAOYSA-N 0 3 242.363 1.260 40 0 BDABHN CCNCc1cnc(N2CCCC2)nc1 ZINC000048326685 170130873 /nfs/dbraw/zinc/13/08/73/170130873.db2.gz JBHZGGGQAXBTRD-UHFFFAOYSA-N 0 3 206.293 1.186 40 0 BDABHN CCOCCCNCc1c(C)nn(C)c1F ZINC000256053735 170380495 /nfs/dbraw/zinc/38/04/95/170380495.db2.gz SPTFMQJIHXNVIW-UHFFFAOYSA-N 0 3 229.299 1.384 40 0 BDABHN CCCN(CCC)Cc1cc(N)nn1CC ZINC000408715920 411909268 /nfs/dbraw/zinc/90/92/68/411909268.db2.gz GTMDSENDOPCUMG-UHFFFAOYSA-N 0 3 224.352 2.107 40 0 BDABHN CCCN(CCC)Cc1cc(N)nn1C ZINC000408717136 411909956 /nfs/dbraw/zinc/90/99/56/411909956.db2.gz WDVZGHWHCJMNLL-UHFFFAOYSA-N 0 3 210.325 1.624 40 0 BDABHN CC[C@@H]([C@H](N)C(C)(C)C)S(C)(=O)=O ZINC000096524915 170951007 /nfs/dbraw/zinc/95/10/07/170951007.db2.gz ZFNBSYOTISBHDD-YUMQZZPRSA-N 0 3 207.339 1.183 40 0 BDABHN CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1 ZINC000091301243 171067398 /nfs/dbraw/zinc/06/73/98/171067398.db2.gz YZHZLLZTMYDRLG-VHSXEESVSA-N 0 3 228.336 1.994 40 0 BDABHN CCn1nc(C)c(CNCCCCO)c1F ZINC000256051703 172246354 /nfs/dbraw/zinc/24/63/54/172246354.db2.gz KFUPQGVJSGLZBT-UHFFFAOYSA-N 0 3 229.299 1.213 40 0 BDABHN CN1CCCC[C@@]12CCN(C(=O)c1ccco1)C2 ZINC000096203128 173006457 /nfs/dbraw/zinc/00/64/57/173006457.db2.gz QQALKFDNJNHNIE-AWEZNQCLSA-N 0 3 248.326 1.980 40 0 BDABHN CN1CC[C@H](c2nnc(-c3ccco3)o2)C1 ZINC000049169488 173157371 /nfs/dbraw/zinc/15/73/71/173157371.db2.gz AXBQBHGSMGYJBU-QMMMGPOBSA-N 0 3 219.244 1.749 40 0 biogenic,in-vitro BDABHN CNCc1cc2cc(OC)ccc2[nH]c1=O ZINC000034797766 173388341 /nfs/dbraw/zinc/38/83/41/173388341.db2.gz GABCUZWVZZAZMO-UHFFFAOYSA-N 0 3 218.256 1.256 40 0 BDABHN COc1cccc(-c2cnc(N)n2C)c1 ZINC000039320390 175235601 /nfs/dbraw/zinc/23/56/01/175235601.db2.gz NSISUQPFZGJCHV-UHFFFAOYSA-N 0 3 203.245 1.678 40 0 BDABHN COc1cccc(-n2cccc2CN)c1 ZINC000082639126 175239016 /nfs/dbraw/zinc/23/90/16/175239016.db2.gz QSPZPQYNMTXBRP-UHFFFAOYSA-N 0 3 202.257 1.945 40 0 BDABHN C[C@@H]1CNC[C@@H](C)N1C(=O)c1ccccc1 ZINC000001750993 176328466 /nfs/dbraw/zinc/32/84/66/176328466.db2.gz XAAAKCZAALLCJD-GHMZBOCLSA-N 0 3 218.300 1.509 40 0 BDABHN C[C@@H]1C[C@@H](N)c2ccccc2S1(=O)=O ZINC000035752099 176372105 /nfs/dbraw/zinc/37/21/05/176372105.db2.gz ZGKBUKWATUFQGG-VXNVDRBHSA-N 0 3 211.286 1.252 40 0 BDABHN CC(C)CN1C(=O)C[C@@H](N)[C@@H]1c1cccnc1 ZINC000062209890 323090826 /nfs/dbraw/zinc/09/08/26/323090826.db2.gz MZVMWXNKEYQFOP-YPMHNXCESA-N 0 3 233.315 1.338 40 0 BDABHN CN1CCC(CC(=O)NCc2ccccn2)CC1 ZINC000074920921 523754545 /nfs/dbraw/zinc/75/45/45/523754545.db2.gz GNRPGRBXANQZOA-UHFFFAOYSA-N 0 3 247.342 1.430 40 0 BDABHN Cc1cc(N(C)C)cc([C@H]2CCN(C)C2)n1 ZINC000072386358 178095228 /nfs/dbraw/zinc/09/52/28/178095228.db2.gz ZGYUSKAEGQDCLW-NSHDSACASA-N 0 3 219.332 1.875 40 0 BDABHN CCc1c(CN)nnn1Cc1cccc(F)c1 ZINC000062317604 398301230 /nfs/dbraw/zinc/30/12/30/398301230.db2.gz PCYUCVACYHIZPU-UHFFFAOYSA-N 0 3 234.278 1.487 40 0 BDABHN Cc1c(CNC2CC2)cnn1CC(F)F ZINC000012396816 342851244 /nfs/dbraw/zinc/85/12/44/342851244.db2.gz LHHPTVFGEPHAEM-UHFFFAOYSA-N 0 3 215.247 1.709 40 0 BDABHN CN(CCO)Cc1ccc(Br)cc1 ZINC000042221839 343321015 /nfs/dbraw/zinc/32/10/15/343321015.db2.gz OSIRCHZCVHFGGI-UHFFFAOYSA-N 0 3 244.132 1.873 40 0 BDABHN COC(=O)C[C@@H](C)NCc1cccnc1 ZINC000035748687 343304069 /nfs/dbraw/zinc/30/40/69/343304069.db2.gz QEDOCTQYQYECEV-SECBINFHSA-N 0 3 208.261 1.123 40 0 BDABHN Cc1ccsc1CN(C)C(=O)[C@@H](N)C(C)C ZINC000037805423 343313186 /nfs/dbraw/zinc/31/31/86/343313186.db2.gz MDQMVKQJBBEHOC-NSHDSACASA-N 0 3 240.372 1.998 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1ccncc1)C1CC1 ZINC000037803397 343313226 /nfs/dbraw/zinc/31/32/26/343313226.db2.gz PTNRMMABYPTYNB-ZDUSSCGKSA-N 0 3 247.342 1.556 40 0 BDABHN CNCc1cnn(Cc2c(C)noc2C)c1 ZINC000575623353 343875702 /nfs/dbraw/zinc/87/57/02/343875702.db2.gz LTJKWDVAKQQMEU-UHFFFAOYSA-N 0 3 220.276 1.256 40 0 BDABHN COC(=O)[C@@H](CN)c1c[nH]c2ccccc21 ZINC000021990074 344079518 /nfs/dbraw/zinc/07/95/18/344079518.db2.gz SXWBIFYGTMDPFI-VIFPVBQESA-N 0 3 218.256 1.383 40 0 BDABHN Cc1cccc(CN2CC[C@@H]3NC(=O)CC[C@H]32)c1 ZINC000107205311 179082572 /nfs/dbraw/zinc/08/25/72/179082572.db2.gz WHIREDCXKRHTAY-UONOGXRCSA-N 0 3 244.338 1.848 40 0 BDABHN Cc1ncc([C@@H](CN)N2CCCCCC2)cn1 ZINC000096511156 180173397 /nfs/dbraw/zinc/17/33/97/180173397.db2.gz CKCHUNQZNUQXDU-CYBMUJFWSA-N 0 3 234.347 1.661 40 0 BDABHN C[C@@H](NC(=O)[C@H](C)N)c1ccc(F)cc1 ZINC000040414598 363145881 /nfs/dbraw/zinc/14/58/81/363145881.db2.gz XBQPGKREUKFCAL-JGVFFNPUSA-N 0 3 210.252 1.350 40 0 BDABHN Cc1c[nH]c([C@@H]2CCCN(Cc3c[nH]cn3)C2)n1 ZINC000205688307 368357616 /nfs/dbraw/zinc/35/76/16/368357616.db2.gz SZXCDKFCCINYHN-LLVKDONJSA-N 0 3 245.330 1.821 40 0 BDABHN Cc1c[nH]c([C@@H]2CCCN(Cc3cnc[nH]3)C2)n1 ZINC000205688307 368357621 /nfs/dbraw/zinc/35/76/21/368357621.db2.gz SZXCDKFCCINYHN-LLVKDONJSA-N 0 3 245.330 1.821 40 0 BDABHN CC[C@@H](C)CNC(=O)[C@H](N)CC(C)C ZINC000054473167 369072506 /nfs/dbraw/zinc/07/25/06/369072506.db2.gz SOWWQDYNXSVQGB-NXEZZACHSA-N 0 3 200.326 1.522 40 0 BDABHN CC[C@H](CO)NCc1cc(C)ccc1OC ZINC000035161777 384016495 /nfs/dbraw/zinc/01/64/95/384016495.db2.gz TUCWXCFIOYSXAN-GFCCVEGCSA-N 0 3 223.316 1.864 40 0 BDABHN c1cnc([N-]c2nccc([C@H]3CCC[NH2+]3)n2)cn1 ZINC000072376736 384036017 /nfs/dbraw/zinc/03/60/17/384036017.db2.gz JEXVJEIJFYLILV-SECBINFHSA-N 0 3 242.286 1.435 40 0 BDABHN NC[C@H](N)c1cc(Br)ccc1F ZINC000035677054 384088599 /nfs/dbraw/zinc/08/85/99/384088599.db2.gz GGKNULBCXWRZNY-QMMMGPOBSA-N 0 3 233.084 1.547 40 0 BDABHN CC(C)[C@H](N)C(=O)N(C)[C@H](C)c1nccs1 ZINC000079436402 384146753 /nfs/dbraw/zinc/14/67/53/384146753.db2.gz JFWUQFSBTOCEMI-BDAKNGLRSA-N 0 3 241.360 1.646 40 0 BDABHN CC(C)N(C(=O)[C@H](C)N)[C@H](C)c1nccs1 ZINC000079436385 384147162 /nfs/dbraw/zinc/14/71/62/384147162.db2.gz XLQOPXWGRQOJGM-DTWKUNHWSA-N 0 3 241.360 1.788 40 0 BDABHN CSc1ccc(CNC(=O)[C@H](C)N)cc1 ZINC000079420528 384145364 /nfs/dbraw/zinc/14/53/64/384145364.db2.gz ULODPBZTSGXBKN-QMMMGPOBSA-N 0 3 224.329 1.372 40 0 BDABHN NCc1cn(Cc2ccc(F)cc2)cn1 ZINC000071509269 384233109 /nfs/dbraw/zinc/23/31/09/384233109.db2.gz OKUGMDKZRKPULV-UHFFFAOYSA-N 0 3 205.236 1.529 40 0 BDABHN Cc1nc(N)c2ccc([C@@H]3CCCCN3)nc2n1 ZINC000072343706 384208898 /nfs/dbraw/zinc/20/88/98/384208898.db2.gz ZYGFQLMTQQGZGR-JTQLQIEISA-N 0 3 243.314 1.730 40 0 BDABHN Cn1cc(CN2CC[C@H](c3cc[nH]n3)C2)cn1 ZINC000072381901 384216791 /nfs/dbraw/zinc/21/67/91/384216791.db2.gz MGEZGWQDGGZXPE-NSHDSACASA-N 0 3 231.303 1.133 40 0 BDABHN Cc1c(CN2CC[C@@H](c3cc[nH]n3)C2)cnn1C ZINC000072383358 384219377 /nfs/dbraw/zinc/21/93/77/384219377.db2.gz NMVQGLXHVNQARA-LLVKDONJSA-N 0 3 245.330 1.441 40 0 BDABHN Cc1c(CN2CC[C@H](c3cc[nH]n3)C2)cnn1C ZINC000072383357 384219451 /nfs/dbraw/zinc/21/94/51/384219451.db2.gz NMVQGLXHVNQARA-NSHDSACASA-N 0 3 245.330 1.441 40 0 BDABHN C=Cn1ncc(CN2CCC[C@H](CO)C2)c1C ZINC000072397867 384221331 /nfs/dbraw/zinc/22/13/31/384221331.db2.gz SQFCHFOSRBSOKI-LBPRGKRZSA-N 0 3 235.331 1.496 40 0 BDABHN CN1CCC(CC(=O)NC2CCCC2)CC1 ZINC000074920893 384310726 /nfs/dbraw/zinc/31/07/26/384310726.db2.gz SSBHJBMUQKOXLV-UHFFFAOYSA-N 0 3 224.348 1.777 40 0 BDABHN Cc1cccc(N2CCC[C@@]3(CNCCO3)C2)c1 ZINC000096226242 384342140 /nfs/dbraw/zinc/34/21/40/384342140.db2.gz ZVEJKBLSHWSXCR-OAHLLOKOSA-N 0 3 246.354 1.954 40 0 BDABHN Cc1ccc(/C=C/C(=O)NCCN(C)C)cc1 ZINC000013646358 384368294 /nfs/dbraw/zinc/36/82/94/384368294.db2.gz ZCNJBNQVUZDEJO-CMDGGOBGSA-N 0 3 232.327 1.686 40 0 BDABHN FC(F)(F)c1ncc2c(n1)CCNC2 ZINC000084249230 384382865 /nfs/dbraw/zinc/38/28/65/384382865.db2.gz CKMCVIMYBWEVKX-UHFFFAOYSA-N 0 3 203.167 1.141 40 0 BDABHN Cn1cccc1CN1CCC[C@@]2(CCNC2=O)C1 ZINC000096073913 384431849 /nfs/dbraw/zinc/43/18/49/384431849.db2.gz FGHSBQBGFUJLMH-CQSZACIVSA-N 0 3 247.342 1.127 40 0 BDABHN c1csc(COCc2[nH]nc3c2CNC3)n1 ZINC000101186775 384666470 /nfs/dbraw/zinc/66/64/70/384666470.db2.gz NTTONTASJZYIJM-UHFFFAOYSA-N 0 3 236.300 1.186 40 0 BDABHN CC[C@H](O)c1cnc(N2CCNCC2)c(C)c1 ZINC000072222535 385111009 /nfs/dbraw/zinc/11/10/09/385111009.db2.gz FKOJRGLBTFCJRB-LBPRGKRZSA-N 0 3 235.331 1.243 40 0 BDABHN O=C1N[C@@]2(CCCNC2)Nc2ccc(F)cc21 ZINC000096516600 385258356 /nfs/dbraw/zinc/25/83/56/385258356.db2.gz PKIWUMFAPFBZAB-GFCCVEGCSA-N 0 3 235.262 1.061 40 0 BDABHN Cn1nccc1CNCCc1ccccc1 ZINC000020312168 385428754 /nfs/dbraw/zinc/42/87/54/385428754.db2.gz YXUPGEQHOXVNOF-UHFFFAOYSA-N 0 3 215.300 1.752 40 0 BDABHN NC[C@H](O)c1cc(Br)ccc1F ZINC000020216678 385666183 /nfs/dbraw/zinc/66/61/83/385666183.db2.gz FSZGLIYFOXWILL-QMMMGPOBSA-N 0 3 234.068 1.580 40 0 BDABHN CCCCOCCCNCc1cnc(N)nc1 ZINC000062717401 385717820 /nfs/dbraw/zinc/71/78/20/385717820.db2.gz ZKZPOFJTKWUSGW-UHFFFAOYSA-N 0 3 238.335 1.355 40 0 BDABHN Cc1cc(C)nc(C[C@H]2CCCN(CCO)C2)n1 ZINC000257258228 385757516 /nfs/dbraw/zinc/75/75/16/385757516.db2.gz KSXDFHXVIKOTOI-CYBMUJFWSA-N 0 3 249.358 1.340 40 0 BDABHN Cc1cnc([C@@H]2CCCN(CCO)C2)s1 ZINC000257308735 385761428 /nfs/dbraw/zinc/76/14/28/385761428.db2.gz TXXHINSEFSOTKR-SNVBAGLBSA-N 0 3 226.345 1.623 40 0 BDABHN COC(=O)c1ccc2c(c1)[C@]1(CCN1)CCO2 ZINC000306145309 385992760 /nfs/dbraw/zinc/99/27/60/385992760.db2.gz BBKPBHUHUGEDRW-ZDUSSCGKSA-N 0 3 233.267 1.444 40 0 BDABHN CN[C@H](CO)c1ccccc1C(F)(F)F ZINC000038121318 386123437 /nfs/dbraw/zinc/12/34/37/386123437.db2.gz SRYNPPRXFZPEER-SECBINFHSA-N 0 3 219.206 1.958 40 0 BDABHN c1ccc(OCC[C@@H]2CCOC3(CNC3)C2)nc1 ZINC000263621728 386157490 /nfs/dbraw/zinc/15/74/90/386157490.db2.gz CDEZGCCBISBZHD-GFCCVEGCSA-N 0 3 248.326 1.619 40 0 BDABHN CCc1ccc(CNC[C@H]2CCCO2)n1C ZINC000226019510 386233483 /nfs/dbraw/zinc/23/34/83/386233483.db2.gz XUEQNBXBQKDOIE-CYBMUJFWSA-N 0 3 222.332 1.856 40 0 BDABHN c1ccn(C[C@@H]2CC[C@@H]3NCCO[C@H]23)c1 ZINC000096250336 387026113 /nfs/dbraw/zinc/02/61/13/387026113.db2.gz DQMLLTCZMBQSFE-SDDRHHMPSA-N 0 3 206.289 1.255 40 0 BDABHN O=C1[C@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12 ZINC000003643355 387488787 /nfs/dbraw/zinc/48/87/87/387488787.db2.gz YQMWQSMYVPLYDI-RQJABVFESA-N 0 3 248.370 1.872 40 0 in-vitro BDABHN CCCn1cc(CNCCN(CC)CC)cn1 ZINC000116912118 387852273 /nfs/dbraw/zinc/85/22/73/387852273.db2.gz CXEAHVRXXMIKED-UHFFFAOYSA-N 0 3 238.379 1.725 40 0 BDABHN CCN(CC)CCNCc1c(C)cnn1CC ZINC000256050738 387858605 /nfs/dbraw/zinc/85/86/05/387858605.db2.gz GHRFZHMCRIQFGO-UHFFFAOYSA-N 0 3 238.379 1.643 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1cccc(OC)c1 ZINC000242548485 388399830 /nfs/dbraw/zinc/39/98/30/388399830.db2.gz LNISMTZZVFQDHO-QWHCGFSZSA-N 0 3 249.310 1.513 40 0 BDABHN COc1c(Br)cc(C=O)cc1CN ZINC000225721316 388592544 /nfs/dbraw/zinc/59/25/44/388592544.db2.gz ATYGDDSIUNNDHK-UHFFFAOYSA-N 0 3 244.088 1.729 40 0 BDABHN CN(Cc1ccccc1Cl)C(=O)CN ZINC000037798642 388610968 /nfs/dbraw/zinc/61/09/68/388610968.db2.gz JIFSSDRSMNQIDP-UHFFFAOYSA-N 0 3 212.680 1.257 40 0 BDABHN CSCC[C@@H](N)C(=O)N1CCCCC1 ZINC000062725425 388655753 /nfs/dbraw/zinc/65/57/53/388655753.db2.gz WLSRFKYJRZEQFE-SECBINFHSA-N 0 3 216.350 1.079 40 0 BDABHN CNc1ncc(CNCCCOC(C)C)cn1 ZINC000062717484 388656052 /nfs/dbraw/zinc/65/60/52/388656052.db2.gz MKVLSXNTNXYCRU-UHFFFAOYSA-N 0 3 238.335 1.423 40 0 BDABHN COc1c(C)cccc1CNC(C)(C)CO ZINC000095094798 388759419 /nfs/dbraw/zinc/75/94/19/388759419.db2.gz JNIHCZKAAWSQNW-UHFFFAOYSA-N 0 3 223.316 1.864 40 0 BDABHN COc1cccc2c(N3CCNCC3)ccnc12 ZINC000040175319 132296166 /nfs/dbraw/zinc/29/61/66/132296166.db2.gz YFEYARNUBSQGMP-UHFFFAOYSA-N 0 3 243.310 1.653 40 0 BDABHN CN(C)c1ccc(N2CCN(C)CC2)cc1N ZINC000020271218 132330667 /nfs/dbraw/zinc/33/06/67/132330667.db2.gz BEJLZWCJVFDLHF-UHFFFAOYSA-N 0 3 234.347 1.087 40 0 BDABHN c1cc2ccc(N3CCNCC3)cc2cn1 ZINC000026896005 132333586 /nfs/dbraw/zinc/33/35/86/132333586.db2.gz NDFDIGKFIOTRPZ-UHFFFAOYSA-N 0 3 213.284 1.644 40 0 in-vitro BDABHN COC(=O)c1ccc(N2CCNC[C@@H]2C)cc1 ZINC000039952481 132346951 /nfs/dbraw/zinc/34/69/51/132346951.db2.gz VBZAHOUQJUGYHM-JTQLQIEISA-N 0 3 234.299 1.271 40 0 BDABHN CCN1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000067801211 170012186 /nfs/dbraw/zinc/01/21/86/170012186.db2.gz WYPHJLKRZSTDMH-SECBINFHSA-N 0 3 214.309 1.605 40 0 BDABHN Cc1ncccc1CNC1CC(CO)C1 ZINC000657813061 411604474 /nfs/dbraw/zinc/60/44/74/411604474.db2.gz PUMCMDQJYIGSCL-UHFFFAOYSA-N 0 3 206.289 1.251 40 0 BDABHN CC[C@H]1CCCCN1Cc1cc(N)nn1C ZINC000408716425 411885967 /nfs/dbraw/zinc/88/59/67/411885967.db2.gz MVDZBJBKZRVKRG-JTQLQIEISA-N 0 3 222.336 1.767 40 0 BDABHN C[C@@H]1C[C@@H]2C=CC=C[C@@H]2N1Cc1cc(N)nn1C ZINC000408716626 411911270 /nfs/dbraw/zinc/91/12/70/411911270.db2.gz OZGNYYJORXTVMQ-MDZLAQPJSA-N 0 3 244.342 1.707 40 0 BDABHN CN(Cc1cc(N)nn1C)C1CCCCC1 ZINC000408715526 411874556 /nfs/dbraw/zinc/87/45/56/411874556.db2.gz BMFOCWIMFVNQJR-UHFFFAOYSA-N 0 3 222.336 1.767 40 0 BDABHN CC[C@H](C)[C@H](N)C(=O)N1CCC(C)CC1 ZINC000011959254 171393781 /nfs/dbraw/zinc/39/37/81/171393781.db2.gz ABKYPXAITGORTR-QWRGUYRKSA-N 0 3 212.337 1.618 40 0 BDABHN CN1CCC(c2cnc(N3CCCC3)cn2)CC1 ZINC000072386408 173001544 /nfs/dbraw/zinc/00/15/44/173001544.db2.gz YJCSLIZIJHKNTQ-UHFFFAOYSA-N 0 3 246.358 1.886 40 0 BDABHN CN(C)c1cccc(C2CCN(C)CC2)n1 ZINC000072381280 173001678 /nfs/dbraw/zinc/00/16/78/173001678.db2.gz OBQCUKHNLXAMNU-UHFFFAOYSA-N 0 3 219.332 1.957 40 0 BDABHN CN1CCCC[C@]12CCN(c1nncs1)C2 ZINC000096203131 173010234 /nfs/dbraw/zinc/01/02/34/173010234.db2.gz ZIZDXTNIGLGMGR-LLVKDONJSA-N 0 3 238.360 1.603 40 0 BDABHN CN1CCCN(Cc2ccc(C=O)cc2)CC1 ZINC000019850999 173018100 /nfs/dbraw/zinc/01/81/00/173018100.db2.gz WFLDZQQKNFWMAY-UHFFFAOYSA-N 0 3 232.327 1.637 40 0 BDABHN CN1CCC[C@H]1CNCc1cccnc1 ZINC000096511173 173055236 /nfs/dbraw/zinc/05/52/36/173055236.db2.gz YBKZMBOJZAMGAS-LBPRGKRZSA-N 0 3 205.305 1.265 40 0 BDABHN CN1CC[C@H](c2nnc(-c3cccnc3)o2)C1 ZINC000049169668 173158625 /nfs/dbraw/zinc/15/86/25/173158625.db2.gz IFKUIXNRCJEHFV-JTQLQIEISA-N 0 3 230.271 1.551 40 0 biogenic,in-vitro BDABHN COCCN1CCC(c2ccncn2)CC1 ZINC000072357030 174305739 /nfs/dbraw/zinc/30/57/39/174305739.db2.gz RXFNXAIZWNTELD-UHFFFAOYSA-N 0 3 221.304 1.302 40 0 BDABHN COCCN1CCC[C@@H](c2nc(C)c[nH]2)C1 ZINC000257228005 174306072 /nfs/dbraw/zinc/30/60/72/174306072.db2.gz FRYLWTCHNBKDDM-LLVKDONJSA-N 0 3 223.320 1.544 40 0 BDABHN COCCNCC(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000004969254 174331711 /nfs/dbraw/zinc/33/17/11/174331711.db2.gz HLZQRKRMRYSUIX-QWRGUYRKSA-N 0 3 228.336 1.012 40 0 BDABHN COCCNc1ccc([C@H]2CCCN2C)nc1 ZINC000072383415 174341601 /nfs/dbraw/zinc/34/16/01/174341601.db2.gz FYBDHRLMVAMXKF-CYBMUJFWSA-N 0 3 235.331 1.907 40 0 BDABHN COCCNc1ccc([C@@H]2CCCN2C)nc1 ZINC000072383416 174341949 /nfs/dbraw/zinc/34/19/49/174341949.db2.gz FYBDHRLMVAMXKF-ZDUSSCGKSA-N 0 3 235.331 1.907 40 0 BDABHN COc1ccc(-n2cnc(CN)c2)c(OC)c1 ZINC000082546939 175045031 /nfs/dbraw/zinc/04/50/31/175045031.db2.gz VPGDAJRKYFQZOF-UHFFFAOYSA-N 0 3 233.271 1.348 40 0 BDABHN COc1ccc(CN(CCO)C2CC2)cc1 ZINC000070125192 175097174 /nfs/dbraw/zinc/09/71/74/175097174.db2.gz VJXFSNFJFJIFRG-UHFFFAOYSA-N 0 3 221.300 1.652 40 0 BDABHN COc1ccc(CNC[C@@H](C)O)c(OC)c1 ZINC000008535092 175107232 /nfs/dbraw/zinc/10/72/32/175107232.db2.gz AAQKZKGMNFUSBM-SECBINFHSA-N 0 3 225.288 1.174 40 0 BDABHN COc1ccc([C@H]2CNCCO2)cc1OC ZINC000011803063 175196495 /nfs/dbraw/zinc/19/64/95/175196495.db2.gz CPYOKVZNTDIYDO-GFCCVEGCSA-N 0 3 223.272 1.365 40 0 BDABHN COc1cccc([C@H]2CN(C)C[C@@H]2CO)c1 ZINC000217673736 175296296 /nfs/dbraw/zinc/29/62/96/175296296.db2.gz PXVHDGQRKTXDLF-DGCLKSJQSA-N 0 3 221.300 1.333 40 0 BDABHN C[C@@H]1CCCC[C@H]1NC(=O)CNC1CC1 ZINC000037388779 176086063 /nfs/dbraw/zinc/08/60/63/176086063.db2.gz ATXPKMUYJYYRAP-MWLCHTKSSA-N 0 3 210.321 1.433 40 0 BDABHN CC(C)CN1C(=O)C[C@@H](N)[C@H]1c1cccnc1 ZINC000062209889 323090863 /nfs/dbraw/zinc/09/08/63/323090863.db2.gz MZVMWXNKEYQFOP-DGCLKSJQSA-N 0 3 233.315 1.338 40 0 BDABHN O=c1[n-]c([C@@H]2CCC[NH2+]2)nc2ncccc12 ZINC000253536217 324192176 /nfs/dbraw/zinc/19/21/76/324192176.db2.gz LBHHSJFEENNYPZ-QMMMGPOBSA-N 0 3 216.244 1.155 40 0 BDABHN CN[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000168554853 536366635 /nfs/dbraw/zinc/36/66/35/536366635.db2.gz JTSBLYBEXPJERJ-QMMMGPOBSA-N 0 3 200.282 1.563 40 0 BDABHN CC[N@@H+]1CCC[C@@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000072361086 343979990 /nfs/dbraw/zinc/97/99/90/343979990.db2.gz RKBJYWZHXAGGSD-SNVBAGLBSA-N 0 3 221.304 1.690 40 0 BDABHN CC[N@H+]1CCC[C@@H](c2nc(C)cc(=O)[n-]2)C1 ZINC000072361086 343979991 /nfs/dbraw/zinc/97/99/91/343979991.db2.gz RKBJYWZHXAGGSD-SNVBAGLBSA-N 0 3 221.304 1.690 40 0 BDABHN Cc1cc(N(C)C)nc([C@H]2CCCN(C)C2)n1 ZINC000072381301 178096105 /nfs/dbraw/zinc/09/61/05/178096105.db2.gz ZHRWRJLSTAJRJT-NSHDSACASA-N 0 3 234.347 1.660 40 0 BDABHN CN(C)CCN1CCc2c1cccc2N ZINC000070614520 259314128 /nfs/dbraw/zinc/31/41/28/259314128.db2.gz LDZPOSWPFWJCEE-UHFFFAOYSA-N 0 3 205.305 1.193 40 0 BDABHN COC(=O)[C@@H]1COC[C@H]1N[C@H](C)c1ccccc1 ZINC000575631095 398281013 /nfs/dbraw/zinc/28/10/13/398281013.db2.gz VYWULYQHYAJIJY-RAIGVLPGSA-N 0 3 249.310 1.525 40 0 BDABHN Cc1ccc(NC(=S)NCCN(C)C)nc1 ZINC000007143550 342789068 /nfs/dbraw/zinc/78/90/68/342789068.db2.gz HDNTVAZHEKKFHE-UHFFFAOYSA-N 0 3 238.360 1.238 40 0 BDABHN CN(C)[C@@H](CN)c1cc(F)ccc1F ZINC000037233531 349788101 /nfs/dbraw/zinc/78/81/01/349788101.db2.gz ORBWMQQOWMHLDT-JTQLQIEISA-N 0 3 200.232 1.526 40 0 BDABHN COC(=O)[C@H](C)CNCc1ccc(OC)cc1 ZINC000035133570 343286330 /nfs/dbraw/zinc/28/63/30/343286330.db2.gz XAVASGPMJVJXIT-SNVBAGLBSA-N 0 3 237.299 1.594 40 0 BDABHN CCN(Cc1cccc(C)c1)C(=O)[C@H](C)N ZINC000037808646 343312510 /nfs/dbraw/zinc/31/25/10/343312510.db2.gz KTIAKWMYKCKAAZ-NSHDSACASA-N 0 3 220.316 1.691 40 0 BDABHN O=c1cc2n(cc1O)[C@@H]1CCCC[C@H]1NC2 ZINC000040164033 343397807 /nfs/dbraw/zinc/39/78/07/343397807.db2.gz OYXZENZTYWZNNE-NXEZZACHSA-N 0 3 220.272 1.141 40 0 BDABHN Cc1nc(-c2ncc[nH]2)cc([C@@H]2CCCCN2)n1 ZINC000585178851 344276213 /nfs/dbraw/zinc/27/62/13/344276213.db2.gz QGUYBFADMVEGOA-JTQLQIEISA-N 0 3 243.314 1.990 40 0 BDABHN O=C(CNC[C@H]1CCCO1)N1CCCCCC1 ZINC000004969131 346258084 /nfs/dbraw/zinc/25/80/84/346258084.db2.gz SMSXKIWDXMLHJU-GFCCVEGCSA-N 0 3 240.347 1.158 40 0 BDABHN N[C@H]1CCOc2c1ccc1c2OCCO1 ZINC000005945441 346633193 /nfs/dbraw/zinc/63/31/93/346633193.db2.gz PUKZKOBTRHHTQU-QMMMGPOBSA-N 0 3 207.229 1.240 40 0 BDABHN Cc1cc(-c2ccnn2C)nc([C@@H]2CCCN2)n1 ZINC000205695680 347454695 /nfs/dbraw/zinc/45/46/95/347454695.db2.gz HDOXFZPEYYPHMA-JTQLQIEISA-N 0 3 243.314 1.610 40 0 BDABHN Cc1ccccc1CN(C(=O)[C@H](C)N)C1CC1 ZINC000079420594 179266990 /nfs/dbraw/zinc/26/69/90/179266990.db2.gz JWHGGHRDQPRNBL-NSHDSACASA-N 0 3 232.327 1.833 40 0 BDABHN Cc1cnc([C@H]2CCCN(CCO)C2)s1 ZINC000257308734 179656159 /nfs/dbraw/zinc/65/61/59/179656159.db2.gz TXXHINSEFSOTKR-JTQLQIEISA-N 0 3 226.345 1.623 40 0 BDABHN COC(=O)C(C)(C)N1C[C@H](C)C[C@H](C)C1 ZINC000022123083 350084327 /nfs/dbraw/zinc/08/43/27/350084327.db2.gz UBCNRDTZKHEWLX-AOOOYVTPSA-N 0 3 213.321 1.916 40 0 BDABHN CC[C@@H](C(=O)OC)N1C[C@H](C)C[C@H](C)C1 ZINC000022123204 350084378 /nfs/dbraw/zinc/08/43/78/350084378.db2.gz JDLXWZOSNRKHLR-AXFHLTTASA-N 0 3 213.321 1.916 40 0 BDABHN N[C@H](c1ccccc1)c1ccc(=O)[nH]c1 ZINC000045815038 353200891 /nfs/dbraw/zinc/20/08/91/353200891.db2.gz FJAYFIQHIXJDKQ-GFCCVEGCSA-N 0 3 200.241 1.423 40 0 BDABHN Fc1ccccc1OC[C@H]1CNCCO1 ZINC000070649718 181015040 /nfs/dbraw/zinc/01/50/40/181015040.db2.gz JMYJHEGHEKRAIB-SECBINFHSA-N 0 3 211.236 1.193 40 0 BDABHN CO[C@]12COC(=O)[C@@H]1CN(Cc1ccccc1)C2 ZINC000016082745 356747588 /nfs/dbraw/zinc/74/75/88/356747588.db2.gz HOJNYORDDSEUCZ-GXTWGEPZSA-N 0 3 247.294 1.060 40 0 BDABHN O=C1CCC(=O)N1[C@@H]1CCCN2CCCC[C@@H]12 ZINC000005382578 360486670 /nfs/dbraw/zinc/48/66/70/360486670.db2.gz UJZWYHABZLDLFD-WDEREUQCSA-N 0 3 236.315 1.152 40 0 biogenic,in-vitro BDABHN NC1(Cc2cc(-c3ccccc3)on2)COC1 ZINC000096296160 181331709 /nfs/dbraw/zinc/33/17/09/181331709.db2.gz OQYCYIMEIUQRSD-UHFFFAOYSA-N 0 3 230.267 1.612 40 0 biogenic,in-vitro BDABHN CN1CCC[C@H]1c1nccnc1-c1ncc[nH]1 ZINC000205695883 368358781 /nfs/dbraw/zinc/35/87/81/368358781.db2.gz RVGRHJQUHABKHV-VIFPVBQESA-N 0 3 229.287 1.633 40 0 BDABHN CC(C)n1ccnc1[C@H](N)[C@H]1CCCOC1 ZINC000242648993 259545166 /nfs/dbraw/zinc/54/51/66/259545166.db2.gz RPJSBYXOKWUVIT-WDEREUQCSA-N 0 3 223.320 1.890 40 0 BDABHN CCN[C@H](C)C(=O)c1cc2c(c(C)c1)OCO2 ZINC000096024549 371379823 /nfs/dbraw/zinc/37/98/23/371379823.db2.gz YCLKQJDSTUZDKJ-SECBINFHSA-N 0 3 235.283 1.904 40 0 in-vitro BDABHN O=C(CCC1CCCC1)N1CCCNCC1 ZINC000022217877 181905969 /nfs/dbraw/zinc/90/59/69/181905969.db2.gz DPTZAJOIORDEAB-UHFFFAOYSA-N 0 3 224.348 1.779 40 0 BDABHN CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1O ZINC000038276790 372524948 /nfs/dbraw/zinc/52/49/48/372524948.db2.gz XWRMKUKCNUYSIV-STQMWFEESA-N 0 3 249.310 1.042 40 0 BDABHN CCCN1CCC[C@@H](OC(=O)N(C)C)C1 ZINC000005203237 169194223 /nfs/dbraw/zinc/19/42/23/169194223.db2.gz XSQCLJYZXBTODL-SNVBAGLBSA-N 0 3 214.309 1.559 40 0 BDABHN c1cc([C@H]2CCN(Cc3cncs3)C2)n[nH]1 ZINC000257321221 183364297 /nfs/dbraw/zinc/36/42/97/183364297.db2.gz WAQIENMUJIUMLC-VIFPVBQESA-N 0 3 234.328 1.856 40 0 BDABHN CC(C)c1noc(-c2ccnc(NN)c2)n1 ZINC000070451557 384107661 /nfs/dbraw/zinc/10/76/61/384107661.db2.gz XBGWMFVFMIAJDW-UHFFFAOYSA-N 0 3 219.248 1.541 40 0 BDABHN CC(C)c1noc(-c2cc[nH]c(=NN)c2)n1 ZINC000070451557 384107666 /nfs/dbraw/zinc/10/76/66/384107666.db2.gz XBGWMFVFMIAJDW-UHFFFAOYSA-N 0 3 219.248 1.541 40 0 BDABHN CC(C)N(C(=O)[C@H](C)N)[C@@H](C)c1cnccn1 ZINC000079435808 384147070 /nfs/dbraw/zinc/14/70/70/384147070.db2.gz AAXWEXJSOYAKJL-UWVGGRQHSA-N 0 3 236.319 1.122 40 0 BDABHN CN(Cc1cccc(C(F)(F)F)c1)C(=O)CN ZINC000079420823 384142397 /nfs/dbraw/zinc/14/23/97/384142397.db2.gz NHAIPCDIRWEFOW-UHFFFAOYSA-N 0 3 246.232 1.623 40 0 BDABHN CC(C)N1CCC[C@H]1c1cc(CO)n[nH]1 ZINC000072356942 384210050 /nfs/dbraw/zinc/21/00/50/384210050.db2.gz MLCLQIROWHTHOE-NSHDSACASA-N 0 3 209.293 1.447 40 0 BDABHN CC(C)N1CCC[C@H]1c1cc(CO)[nH]n1 ZINC000072356942 384210054 /nfs/dbraw/zinc/21/00/54/384210054.db2.gz MLCLQIROWHTHOE-NSHDSACASA-N 0 3 209.293 1.447 40 0 BDABHN CC(C)[N@@H+]1CCC[C@@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000072356959 384210164 /nfs/dbraw/zinc/21/01/64/384210164.db2.gz BIMVLZNNAPAPBS-SECBINFHSA-N 0 3 236.319 1.352 40 0 BDABHN CC(C)[N@H+]1CCC[C@@H](c2cc(=O)[n-]c(N)n2)C1 ZINC000072356959 384210167 /nfs/dbraw/zinc/21/01/67/384210167.db2.gz BIMVLZNNAPAPBS-SECBINFHSA-N 0 3 236.319 1.352 40 0 BDABHN COC(=O)c1ccc(CN)c(Br)c1 ZINC000077020729 384392218 /nfs/dbraw/zinc/39/22/18/384392218.db2.gz PQHVNMAJMLQYLJ-UHFFFAOYSA-N 0 3 244.088 1.694 40 0 BDABHN COCc1nn(CC2CC2)c2c1CNCC2 ZINC000096084937 384434995 /nfs/dbraw/zinc/43/49/95/384434995.db2.gz HFRIEVIMCMZFKC-UHFFFAOYSA-N 0 3 221.304 1.085 40 0 BDABHN CN1CCC(O)(c2ccc3c(c2)OCO3)CC1 ZINC000079026911 384479391 /nfs/dbraw/zinc/47/93/91/384479391.db2.gz XBZKVDDAISELGC-UHFFFAOYSA-N 0 3 235.283 1.329 40 0 BDABHN CN(C)C[C@H]1c2ccccc2CCN1C ZINC000022029652 384722461 /nfs/dbraw/zinc/72/24/61/384722461.db2.gz FTDUASQTTRDXDB-ZDUSSCGKSA-N 0 3 204.317 1.777 40 0 BDABHN CCOC[C@@H](O)CNCc1ccccc1 ZINC000026897923 384886117 /nfs/dbraw/zinc/88/61/17/384886117.db2.gz OARCYTVXLKTLPD-LBPRGKRZSA-N 0 3 209.289 1.174 40 0 BDABHN COc1ccc(C[C@@H]2CNCCO2)cc1 ZINC000071510378 384942705 /nfs/dbraw/zinc/94/27/05/384942705.db2.gz OFXHUYLLJDWILQ-GFCCVEGCSA-N 0 3 207.273 1.226 40 0 BDABHN Clc1ccc2onc(N3CCNCC3)c2c1 ZINC000072209037 385065261 /nfs/dbraw/zinc/06/52/61/385065261.db2.gz ZNBKITPHCCSAHX-UHFFFAOYSA-N 0 3 237.690 1.891 40 0 BDABHN CN(C)C[C@H]1C(=O)[C@@H]2C[C@H]1[C@H]1CCC[C@H]21 ZINC000004480699 385581826 /nfs/dbraw/zinc/58/18/26/385581826.db2.gz NGVULNLBXHSZGF-KKJSVHSVSA-N 0 3 207.317 1.799 40 0 BDABHN CC(C)N1CCC(=O)Nc2cnccc21 ZINC000086158922 385750458 /nfs/dbraw/zinc/75/04/58/385750458.db2.gz UUEZYKSUZJLVDU-UHFFFAOYSA-N 0 3 205.261 1.639 40 0 BDABHN CN(C)CC(CN(C)C)c1ccccn1 ZINC000001717684 385863595 /nfs/dbraw/zinc/86/35/95/385863595.db2.gz SQUSMNIRSHYNOQ-UHFFFAOYSA-N 0 3 207.321 1.288 40 0 in-vitro BDABHN CN1C[C@@H](CO)[C@@H](c2cccc(Cl)c2)C1 ZINC000225609153 386674140 /nfs/dbraw/zinc/67/41/40/386674140.db2.gz GXCBTASVJFFRNX-CMPLNLGQSA-N 0 3 225.719 1.978 40 0 BDABHN O=C(C1CCCC1)N1CCN2CCC[C@H]2C1 ZINC000027932662 386942072 /nfs/dbraw/zinc/94/20/72/386942072.db2.gz CQLLMNRUJHSIOZ-LBPRGKRZSA-N 0 3 222.332 1.483 40 0 BDABHN CC1C(=O)NC(=O)c2ccc(Br)n21 ZINC000575410767 387014708 /nfs/dbraw/zinc/01/47/08/387014708.db2.gz GFOOJXJRLLDDNT-SCSAIBSYSA-N 0 3 243.060 1.082 40 0 BDABHN CCCn1nccc1CNCCN(CC)CC ZINC000159965759 387853378 /nfs/dbraw/zinc/85/33/78/387853378.db2.gz UFUZNMCYHHDGHM-UHFFFAOYSA-N 0 3 238.379 1.725 40 0 BDABHN Cc1c(CNCCN(C)C)cnn1CC(F)F ZINC000256052066 387861181 /nfs/dbraw/zinc/86/11/81/387861181.db2.gz LUBPNGFEQFJKJL-UHFFFAOYSA-N 0 3 246.305 1.108 40 0 BDABHN CCCn1nc(C)cc1CNCCN(C)C ZINC000256054796 387862005 /nfs/dbraw/zinc/86/20/05/387862005.db2.gz XVLOFPMPHQPQEZ-UHFFFAOYSA-N 0 3 224.352 1.253 40 0 BDABHN COC(=O)[C@@H]1CN(C)C[C@H]1c1ccc(N)cc1 ZINC000252515425 388654271 /nfs/dbraw/zinc/65/42/71/388654271.db2.gz JSOMRGBZMHYPNK-NWDGAFQWSA-N 0 3 234.299 1.087 40 0 BDABHN Cc1ccccc1OC[C@H]1CNCCO1 ZINC000011587386 388708103 /nfs/dbraw/zinc/70/81/03/388708103.db2.gz VUMNCOIUUGRFQR-LLVKDONJSA-N 0 3 207.273 1.362 40 0 BDABHN COCc1n[nH]c([C@@H](N)c2ccc(C)cc2)n1 ZINC000095534128 388777518 /nfs/dbraw/zinc/77/75/18/388777518.db2.gz VKTVFZMKHXZNHY-NSHDSACASA-N 0 3 232.287 1.308 40 0 BDABHN NCCN1c2ccccc2SCC1=O ZINC000020533730 132331767 /nfs/dbraw/zinc/33/17/67/132331767.db2.gz HKZYDEICXLLPBH-UHFFFAOYSA-N 0 3 208.286 1.084 40 0 BDABHN c1cc(N2CCNCC2)nc2c1CCCC2 ZINC000045354604 132354672 /nfs/dbraw/zinc/35/46/72/132354672.db2.gz OHJFBSROVXQKFQ-UHFFFAOYSA-N 0 3 217.316 1.370 40 0 in-vivo BDABHN Cc1nc([C@@H]2CCCN2)nc2c1CCC(=O)N2C ZINC000072352948 132396456 /nfs/dbraw/zinc/39/64/56/132396456.db2.gz ZRPPUBSXLZJVKP-JTQLQIEISA-N 0 3 246.314 1.119 40 0 BDABHN COCCn1c(N)ncc1-c1ccc(OC)cc1 ZINC000004103073 397926029 /nfs/dbraw/zinc/92/60/29/397926029.db2.gz LPAIHDYXLZLGEU-UHFFFAOYSA-N 0 3 247.298 1.787 40 0 BDABHN CC(=O)N1CC[C@@H](N2CCc3ccccc3C2)C1 ZINC000225683858 398073297 /nfs/dbraw/zinc/07/32/97/398073297.db2.gz HHTSERYVAXVVEL-OAHLLOKOSA-N 0 3 244.338 1.666 40 0 BDABHN CC(C)N1Cc2cncn2[C@@H](CN(C)C)C1 ZINC000248125740 167035704 /nfs/dbraw/zinc/03/57/04/167035704.db2.gz ONKJSZPMQAYKCX-LBPRGKRZSA-N 0 3 222.336 1.210 40 0 BDABHN CCN1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000067802620 170017983 /nfs/dbraw/zinc/01/79/83/170017983.db2.gz WYPHJLKRZSTDMH-VIFPVBQESA-N 0 3 214.309 1.605 40 0 BDABHN CCNCc1cn(C)nc1C(F)(F)F ZINC000040538473 170128898 /nfs/dbraw/zinc/12/88/98/170128898.db2.gz NEROWDGCODLDIH-UHFFFAOYSA-N 0 3 207.199 1.548 40 0 BDABHN CCOCCCNCc1cnn(CC)c1 ZINC000050539436 170381344 /nfs/dbraw/zinc/38/13/44/170381344.db2.gz SAQITYCWPYJUBF-UHFFFAOYSA-N 0 3 211.309 1.419 40 0 BDABHN CCOCCCNCc1ccnn1CC ZINC000096033622 170381901 /nfs/dbraw/zinc/38/19/01/170381901.db2.gz IZPYNKCRNOKOPZ-UHFFFAOYSA-N 0 3 211.309 1.419 40 0 BDABHN Cc1nc(N)cc(NCCCOC(C)C)n1 ZINC000383560712 411760334 /nfs/dbraw/zinc/76/03/34/411760334.db2.gz SVGUPAJNCFFPCS-UHFFFAOYSA-N 0 3 224.308 1.594 40 0 BDABHN CCn1ncc(CNCCCOC(C)C)c1F ZINC000256051121 172255091 /nfs/dbraw/zinc/25/50/91/172255091.db2.gz HURZGKBHCXWCOS-UHFFFAOYSA-N 0 3 243.326 1.947 40 0 BDABHN CN(Cc1cc(Cl)ccc1Cl)C(=O)CN ZINC000079420215 172840695 /nfs/dbraw/zinc/84/06/95/172840695.db2.gz DQRAZZBVUJWJOZ-UHFFFAOYSA-N 0 3 247.125 1.911 40 0 BDABHN CN1c2ccc(F)cc2C2(CCN(C)CC2)C1=O ZINC000098193335 173001449 /nfs/dbraw/zinc/00/14/49/173001449.db2.gz PDIDSDLQWSJZJI-UHFFFAOYSA-N 0 3 248.301 1.766 40 0 BDABHN CN1CCC[C@H](c2nccnc2-n2ccnc2)C1 ZINC000072350490 173048696 /nfs/dbraw/zinc/04/86/96/173048696.db2.gz FYLHNAPUXRZQEA-NSHDSACASA-N 0 3 243.314 1.472 40 0 BDABHN CNc1cccc([C@@H]2CCCN2CCO)n1 ZINC000072381341 173481642 /nfs/dbraw/zinc/48/16/42/173481642.db2.gz RRTIGWSJIGOGMS-NSHDSACASA-N 0 3 221.304 1.253 40 0 BDABHN COCCN1CC[C@H](c2nc(C)c[nH]2)C1 ZINC000257310118 174316512 /nfs/dbraw/zinc/31/65/12/174316512.db2.gz UDTKXOPPLHVMDV-JTQLQIEISA-N 0 3 209.293 1.154 40 0 BDABHN COCCNCc1ccc(CC(C)C)[nH]1 ZINC000226019883 174336140 /nfs/dbraw/zinc/33/61/40/174336140.db2.gz PLTUVADMZZVOCF-UHFFFAOYSA-N 0 3 210.321 1.949 40 0 BDABHN COCCN[C@@H](C)c1cccc(OC)c1 ZINC000019881438 174338045 /nfs/dbraw/zinc/33/80/45/174338045.db2.gz GEJBKPXBIKPHLU-JTQLQIEISA-N 0 3 209.289 1.992 40 0 BDABHN COCCN[C@H](C)c1cccc(OC)c1 ZINC000019881442 174339996 /nfs/dbraw/zinc/33/99/96/174339996.db2.gz GEJBKPXBIKPHLU-SNVBAGLBSA-N 0 3 209.289 1.992 40 0 BDABHN COc1cc(OC)cc([C@H](CN)N(C)C)c1 ZINC000019840954 175011503 /nfs/dbraw/zinc/01/15/03/175011503.db2.gz PNLALFCIGYSPLK-LBPRGKRZSA-N 0 3 224.304 1.265 40 0 BDABHN COc1ccc(C)cc1CNC[C@H](C)O ZINC000035161900 175076392 /nfs/dbraw/zinc/07/63/92/175076392.db2.gz JYAUCPKQAMDYSO-JTQLQIEISA-N 0 3 209.289 1.474 40 0 BDABHN COc1ccc([C@@H]2CC(N)=NN2C)cc1 ZINC000222547163 175182310 /nfs/dbraw/zinc/18/23/10/175182310.db2.gz VGMSYGPZBZMYFP-JTQLQIEISA-N 0 3 205.261 1.344 40 0 BDABHN COc1ccccc1-n1cccc1CN ZINC000023993769 175313161 /nfs/dbraw/zinc/31/31/61/175313161.db2.gz MTOIUXCEXSSAOX-UHFFFAOYSA-N 0 3 202.257 1.945 40 0 BDABHN C[C@H](c1cccc(Cl)c1)N(C)C(=O)CN ZINC000038101360 177034914 /nfs/dbraw/zinc/03/49/14/177034914.db2.gz PFRAPOXSOCWRRO-MRVPVSSYSA-N 0 3 226.707 1.818 40 0 BDABHN C[C@H]1Cc2ccc(OCCN(C)C)cc2[C@H]1O ZINC000001668188 177389770 /nfs/dbraw/zinc/38/97/70/177389770.db2.gz CEOBYMIETDTWSK-HZMBPMFUSA-N 0 3 235.327 1.853 40 0 BDABHN COc1ccc(Cn2cncc2CN)cc1 ZINC000076646305 487838564 /nfs/dbraw/zinc/83/85/64/487838564.db2.gz VQAKEWICTQBFLX-UHFFFAOYSA-N 0 3 217.272 1.399 40 0 BDABHN Cc1nc[n-]c(=O)c1C[NH+]1CCCCC1 ZINC000062701985 323091018 /nfs/dbraw/zinc/09/10/18/323091018.db2.gz OEDBTGYSWSJWGD-UHFFFAOYSA-N 0 3 207.277 1.064 40 0 BDABHN CC(C)(C)OC(=O)N1CC[C@@H]2NC=C[C@@H]21 ZINC000228931799 518812872 /nfs/dbraw/zinc/81/28/72/518812872.db2.gz FHYMBTSBUBUOJC-IUCAKERBSA-N 0 3 210.277 1.481 40 0 BDABHN O=C(CNC[C@H]1CCCO1)NC1CCCCC1 ZINC000004969092 526882200 /nfs/dbraw/zinc/88/22/00/526882200.db2.gz UBSNLLPRSGPHQP-GFCCVEGCSA-N 0 3 240.347 1.204 40 0 BDABHN NNC[C@H]1CCCCN1Cc1ccccc1 ZINC000199533667 398264740 /nfs/dbraw/zinc/26/47/40/398264740.db2.gz MSDSYWUJPBCDLA-CYBMUJFWSA-N 0 3 219.332 1.504 40 0 BDABHN NN1CCCN(Cc2ccccc2)CC1 ZINC000019167085 342942989 /nfs/dbraw/zinc/94/29/89/342942989.db2.gz GHKWIACKPFWDCZ-UHFFFAOYSA-N 0 3 205.305 1.068 40 0 BDABHN Nc1ccc(NCc2ccc(F)cc2)nc1N ZINC000022009505 343034647 /nfs/dbraw/zinc/03/46/47/343034647.db2.gz ZLHRVQMESYQDOQ-UHFFFAOYSA-N 0 3 232.262 1.997 40 0 BDABHN COC(=O)C[C@H](C)NCc1ccccn1 ZINC000035748423 343303335 /nfs/dbraw/zinc/30/33/35/343303335.db2.gz QVNMELJMEQIBIR-VIFPVBQESA-N 0 3 208.261 1.123 40 0 BDABHN CCN(Cc1ccc(OC)cc1)C(=O)[C@H](C)N ZINC000037815904 343315231 /nfs/dbraw/zinc/31/52/31/343315231.db2.gz MRBSGPGJRVDZQM-JTQLQIEISA-N 0 3 236.315 1.391 40 0 BDABHN N[C@@H](CC(=O)NC[C@H]1CCCO1)c1ccccc1 ZINC000019440017 347019515 /nfs/dbraw/zinc/01/95/15/347019515.db2.gz DMZJZKJDHOFBDB-OLZOCXBDSA-N 0 3 248.326 1.372 40 0 BDABHN Cc1ccc2c(=O)c3c(n(C)c2c1C)CCNC3 ZINC000072221282 178937745 /nfs/dbraw/zinc/93/77/45/178937745.db2.gz VFEZZRORKOBCPV-UHFFFAOYSA-N 0 3 242.322 1.801 40 0 BDABHN Cc1cccc(CO[C@H]2CCOC3(CNC3)C2)n1 ZINC000247874908 179103317 /nfs/dbraw/zinc/10/33/17/179103317.db2.gz NOEBKWFTSHKUIS-ZDUSSCGKSA-N 0 3 248.326 1.428 40 0 BDABHN Cc1cccc([C@@]2(C(=O)N(C)C)CCCN2)n1 ZINC000072344394 179191386 /nfs/dbraw/zinc/19/13/86/179191386.db2.gz XIWUEVSGFWJUNY-CYBMUJFWSA-N 0 3 233.315 1.057 40 0 BDABHN Cc1ccccc1CN(C(=O)CN)C1CC1 ZINC000032013290 179267456 /nfs/dbraw/zinc/26/74/56/179267456.db2.gz YWJYQDVZLYOGOA-UHFFFAOYSA-N 0 3 218.300 1.445 40 0 BDABHN C[C@@H](N)C(=O)N1CCC[C@H]2CCCC[C@@H]21 ZINC000036827044 347873336 /nfs/dbraw/zinc/87/33/36/347873336.db2.gz YGQOSTJHICZNQM-MXWKQRLJSA-N 0 3 210.321 1.515 40 0 BDABHN Nc1ncc(CNCCc2ccccc2F)cn1 ZINC000062717377 259407026 /nfs/dbraw/zinc/40/70/26/259407026.db2.gz COSPUESUMLUWND-UHFFFAOYSA-N 0 3 246.289 1.530 40 0 BDABHN CCSc1ncc(CNCCOC)cn1 ZINC000062717312 259406964 /nfs/dbraw/zinc/40/69/64/259406964.db2.gz RRBVOWVYDIQDHR-UHFFFAOYSA-N 0 3 227.333 1.325 40 0 BDABHN N[C@@H](CO)c1ccc(F)c(Br)c1 ZINC000038124659 350307023 /nfs/dbraw/zinc/30/70/23/350307023.db2.gz ZPXDVXWASIRRFV-QMMMGPOBSA-N 0 3 234.068 1.580 40 0 BDABHN CCN1CCC[C@H](Nc2ncccc2N)C1 ZINC000049193285 355960047 /nfs/dbraw/zinc/96/00/47/355960047.db2.gz JFOUONBEBZLARB-JTQLQIEISA-N 0 3 220.320 1.560 40 0 BDABHN O=C1C[C@H]2CC[C@@H](C1)N2C[C@@H]1CCCO1 ZINC000054602957 363506798 /nfs/dbraw/zinc/50/67/98/363506798.db2.gz KXTBITIYTIQPMO-UMNHJUIQSA-N 0 3 209.289 1.361 40 0 BDABHN NCC(=O)N(Cc1cnc(Cl)s1)C1CC1 ZINC000079422103 181348653 /nfs/dbraw/zinc/34/86/53/181348653.db2.gz XDSSLKRHQMYLPL-UHFFFAOYSA-N 0 3 245.735 1.246 40 0 BDABHN NCC(=O)NCc1cccc(Cl)c1Cl ZINC000079420817 181353895 /nfs/dbraw/zinc/35/38/95/181353895.db2.gz YYJSZKPKTCEZFL-UHFFFAOYSA-N 0 3 233.098 1.568 40 0 BDABHN Cc1c[nH]c([C@H]2CCCN(Cc3c[nH]cn3)C2)n1 ZINC000205688317 368357955 /nfs/dbraw/zinc/35/79/55/368357955.db2.gz SZXCDKFCCINYHN-NSHDSACASA-N 0 3 245.330 1.821 40 0 BDABHN Cc1c[nH]c([C@H]2CCCN(Cc3cnc[nH]3)C2)n1 ZINC000205688317 368357961 /nfs/dbraw/zinc/35/79/61/368357961.db2.gz SZXCDKFCCINYHN-NSHDSACASA-N 0 3 245.330 1.821 40 0 BDABHN C[C@H](N)c1ccc(-c2ccccn2)[nH]c1=O ZINC000253536010 370175804 /nfs/dbraw/zinc/17/58/04/370175804.db2.gz BYPGXMQCYDGFMX-QMMMGPOBSA-N 0 3 215.256 1.869 40 0 BDABHN O=C(NCCN1CCCCC1)c1ccccc1 ZINC000003123553 182184206 /nfs/dbraw/zinc/18/42/06/182184206.db2.gz OUFLMJIRUDJZFT-UHFFFAOYSA-N 0 3 232.327 1.902 40 0 BDABHN c1ncc(CN2CCC[C@H](c3ccncn3)C2)[nH]1 ZINC000257250192 183361811 /nfs/dbraw/zinc/36/18/11/183361811.db2.gz JLLFMHABDSQNNI-NSHDSACASA-N 0 3 243.314 1.579 40 0 BDABHN N[C@@H](c1nnc[nH]1)c1cccc(C(F)(F)F)c1 ZINC000087878894 383868729 /nfs/dbraw/zinc/86/87/29/383868729.db2.gz MHFOHLNBBAHMLF-MRVPVSSYSA-N 0 3 242.204 1.872 40 0 BDABHN NCc1cccn1OCc1ccccc1 ZINC000001755387 383933918 /nfs/dbraw/zinc/93/39/18/383933918.db2.gz YSSPDOUHAFYXQB-UHFFFAOYSA-N 0 3 202.257 1.576 40 0 BDABHN CN(C)CCN1c2ccc(N)cc2CCCC1=O ZINC000035058989 384012895 /nfs/dbraw/zinc/01/28/95/384012895.db2.gz HRXAQFFFDRLNCS-UHFFFAOYSA-N 0 3 247.342 1.500 40 0 BDABHN C[C@H](N)C(=O)N(C)[C@@H](C)c1nccs1 ZINC000079436375 384146682 /nfs/dbraw/zinc/14/66/82/384146682.db2.gz YWMBHAQABXHFTI-BQBZGAKWSA-N 0 3 213.306 1.010 40 0 BDABHN Cc1ccsc1CNC(=O)[C@@H](N)C(C)C ZINC000079436452 384146969 /nfs/dbraw/zinc/14/69/69/384146969.db2.gz KLSKCEYZHIVSPX-JTQLQIEISA-N 0 3 226.345 1.656 40 0 BDABHN CC(C)N(C(=O)CN)[C@H](C)c1ccccn1 ZINC000079421797 384141665 /nfs/dbraw/zinc/14/16/65/384141665.db2.gz KGHHYZITXYEQKX-SNVBAGLBSA-N 0 3 221.304 1.338 40 0 BDABHN CC(C)[C@H](N)C(=O)N(Cc1ccncc1)C(C)C ZINC000079421863 384143298 /nfs/dbraw/zinc/14/32/98/384143298.db2.gz RVQGSNKHRQLQOL-ZDUSSCGKSA-N 0 3 249.358 1.802 40 0 BDABHN CN(Cc1c(Cl)cccc1Cl)C(=O)CN ZINC000079420218 384145562 /nfs/dbraw/zinc/14/55/62/384145562.db2.gz XPHKASXJJHVAML-UHFFFAOYSA-N 0 3 247.125 1.911 40 0 BDABHN CN(C)c1cccc([C@@H]2CCCN(CCO)C2)n1 ZINC000072381356 384217735 /nfs/dbraw/zinc/21/77/35/384217735.db2.gz SKIAAXNECISOST-GFCCVEGCSA-N 0 3 249.358 1.319 40 0 BDABHN CCc1ccc(-n2cnc(CN)c2)cc1 ZINC000082531501 384222506 /nfs/dbraw/zinc/22/25/06/384222506.db2.gz JLBOGKAPPGTOFA-UHFFFAOYSA-N 0 3 201.273 1.893 40 0 BDABHN CC(C)CNC(=O)CC1CCN(C)CC1 ZINC000074920889 384310269 /nfs/dbraw/zinc/31/02/69/384310269.db2.gz DYYZBNKXYKICJI-UHFFFAOYSA-N 0 3 212.337 1.491 40 0 BDABHN c1cnc2c(c1)CNCCN2CC1CC1 ZINC000096198931 384444289 /nfs/dbraw/zinc/44/42/89/384444289.db2.gz MIHNTYJSGPNGSU-UHFFFAOYSA-N 0 3 203.289 1.401 40 0 BDABHN CC(=O)N1CCC2(CN(CC3CCCC3)C2)C1 ZINC000096202637 384443771 /nfs/dbraw/zinc/44/37/71/384443771.db2.gz HJAMKWIYRHMGTI-UHFFFAOYSA-N 0 3 236.359 1.731 40 0 BDABHN Cc1nc([C@H]([NH3+])Cc2ccccc2)cc(=O)[n-]1 ZINC000019285186 384515637 /nfs/dbraw/zinc/51/56/37/384515637.db2.gz LCXBBGQXJMYBLG-LLVKDONJSA-N 0 3 229.283 1.321 40 0 BDABHN c1ccc([C@]23CCCN2CCCN3)cc1 ZINC000019329194 384515804 /nfs/dbraw/zinc/51/58/04/384515804.db2.gz NAKGVDHHANMIQD-ZDUSSCGKSA-N 0 3 202.301 1.929 40 0 BDABHN c1coc(CNCCNCc2ccco2)c1 ZINC000019370073 384520220 /nfs/dbraw/zinc/52/02/20/384520220.db2.gz XQAWOCYMTJHYGC-UHFFFAOYSA-N 0 3 220.272 1.752 40 0 BDABHN Cc1cc(CN)cnc1Br ZINC000072221910 385110368 /nfs/dbraw/zinc/11/03/68/385110368.db2.gz ZHEUZZIEFCEYNK-UHFFFAOYSA-N 0 3 201.067 1.611 40 0 BDABHN C=Cc1cnc(N2CCNCC2)cc1C ZINC000072223587 385115954 /nfs/dbraw/zinc/11/59/54/385115954.db2.gz PIEFQZCTRWHPBG-UHFFFAOYSA-N 0 3 203.289 1.443 40 0 BDABHN CC[C@@H](O)c1ccc(N2CCNCC2)nc1C ZINC000072224623 385118088 /nfs/dbraw/zinc/11/80/88/385118088.db2.gz KJWONUUKNUOBQB-GFCCVEGCSA-N 0 3 235.331 1.243 40 0 BDABHN COC(=O)[C@@]12CC1C(=O)c1cc(C)ccc1O2 ZINC000085392931 385159754 /nfs/dbraw/zinc/15/97/54/385159754.db2.gz WMXCMCSLKSROBV-NOZJJQNGSA-N 0 3 232.235 1.502 40 0 BDABHN CC(=O)NC1(c2ccccc2)CCN(C)CC1 ZINC000034529497 385285217 /nfs/dbraw/zinc/28/52/17/385285217.db2.gz UJCSZGOGCMLWTL-UHFFFAOYSA-N 0 3 232.327 1.744 40 0 BDABHN Cc1nc([C@@]2(C)CCC[N@@H+](C)C2)cc(=O)[n-]1 ZINC000257203334 385752282 /nfs/dbraw/zinc/75/22/82/385752282.db2.gz APOSKJNSEVWAAJ-LBPRGKRZSA-N 0 3 221.304 1.474 40 0 BDABHN Cc1nc([C@@]2(C)CCC[N@H+](C)C2)cc(=O)[n-]1 ZINC000257203334 385752285 /nfs/dbraw/zinc/75/22/85/385752285.db2.gz APOSKJNSEVWAAJ-LBPRGKRZSA-N 0 3 221.304 1.474 40 0 BDABHN CCSc1ncc(CNCCN(C)C)cn1 ZINC000062718350 385726321 /nfs/dbraw/zinc/72/63/21/385726321.db2.gz MXWMSGFMCXVUHE-UHFFFAOYSA-N 0 3 240.376 1.240 40 0 BDABHN c1cncc(OC[C@@H]2CCC[C@@]23CNCCO3)c1 ZINC000306142068 385992135 /nfs/dbraw/zinc/99/21/35/385992135.db2.gz WOOPQBINOMKUFI-GXTWGEPZSA-N 0 3 248.326 1.619 40 0 BDABHN COc1ccc([C@]2(C)CC(CN)=NO2)cc1 ZINC000222551277 386051656 /nfs/dbraw/zinc/05/16/56/386051656.db2.gz ZTGJYRPVLBEVIT-LBPRGKRZSA-N 0 3 220.272 1.645 40 0 BDABHN CN[C@@H](CO)c1cc(Br)ccc1F ZINC000038121227 386124432 /nfs/dbraw/zinc/12/44/32/386124432.db2.gz WAKKKEJVCCGCLI-VIFPVBQESA-N 0 3 248.095 1.841 40 0 BDABHN CCCNCc1cnc(N2CCCC2)nc1 ZINC000048326617 386077376 /nfs/dbraw/zinc/07/73/76/386077376.db2.gz JJTFFDDFGYMSAN-UHFFFAOYSA-N 0 3 220.320 1.576 40 0 BDABHN c1ccc(OCC[C@H]2CCOC3(CNC3)C2)nc1 ZINC000263621729 386156973 /nfs/dbraw/zinc/15/69/73/386156973.db2.gz CDEZGCCBISBZHD-LBPRGKRZSA-N 0 3 248.326 1.619 40 0 BDABHN O=C(Nc1cc(F)ccc1[O-])[C@H]1CC[NH2+]C1 ZINC000335511319 386645782 /nfs/dbraw/zinc/64/57/82/386645782.db2.gz PUOMMTBCMRRIMB-ZETCQYMHSA-N 0 3 224.235 1.079 40 0 BDABHN c1ccc(N2CCC[C@]3(CNCCO3)C2)cc1 ZINC000096226217 387023205 /nfs/dbraw/zinc/02/32/05/387023205.db2.gz GNTCZIOTMHGZAK-AWEZNQCLSA-N 0 3 232.327 1.645 40 0 BDABHN CC(C)n1cc(CNC[C@@H]2CCCO2)cn1 ZINC000163970092 387853854 /nfs/dbraw/zinc/85/38/54/387853854.db2.gz SLEUZDDZPIVMAL-LBPRGKRZSA-N 0 3 223.320 1.733 40 0 BDABHN Cc1c(CNCCCOC(C)C)cnn1C ZINC000086551896 387854813 /nfs/dbraw/zinc/85/48/13/387854813.db2.gz HDJNECHLIYNZPB-UHFFFAOYSA-N 0 3 225.336 1.633 40 0 BDABHN CC(C)CCNCc1ccn(CCF)n1 ZINC000256051697 387858087 /nfs/dbraw/zinc/85/80/87/387858087.db2.gz KEMMCNOOQXGMQM-UHFFFAOYSA-N 0 3 213.300 1.988 40 0 BDABHN CN(C)CCN(C)c1ccnc(Cl)n1 ZINC000038579729 388404679 /nfs/dbraw/zinc/40/46/79/388404679.db2.gz PHEAUHDSOMVFGH-UHFFFAOYSA-N 0 3 214.700 1.128 40 0 BDABHN COC(=O)[C@H]1CN(C)C[C@@H]1c1ccc(C)o1 ZINC000217671313 388570837 /nfs/dbraw/zinc/57/08/37/388570837.db2.gz LEWINZHAPWFTQH-UWVGGRQHSA-N 0 3 223.272 1.406 40 0 BDABHN c1ccn(C[C@@H]2CC[C@H]3NCCO[C@H]32)c1 ZINC000248329651 388626091 /nfs/dbraw/zinc/62/60/91/388626091.db2.gz DQMLLTCZMBQSFE-TUAOUCFPSA-N 0 3 206.289 1.255 40 0 BDABHN CCOC[C@H]1CNCc2cn(CC)nc21 ZINC000306141853 388628977 /nfs/dbraw/zinc/62/89/77/388628977.db2.gz WIJPZPNFZUUZPK-SNVBAGLBSA-N 0 3 209.293 1.126 40 0 BDABHN Cc1cc(N2CCN(C)CC2)cc(C)c1N ZINC000084491732 132311352 /nfs/dbraw/zinc/31/13/52/132311352.db2.gz CRFMCFIAIWJIFE-UHFFFAOYSA-N 0 3 219.332 1.637 40 0 BDABHN NCc1ccnc(N2CCCCC2=O)c1 ZINC000098214003 132312135 /nfs/dbraw/zinc/31/21/35/132312135.db2.gz LOTMVLNTGQXAFM-UHFFFAOYSA-N 0 3 205.261 1.057 40 0 BDABHN Fc1ccc2c(c1)nccc2N1CCNCC1 ZINC000068136417 132390225 /nfs/dbraw/zinc/39/02/25/132390225.db2.gz GEMFYTVPPBCQIR-UHFFFAOYSA-N 0 3 231.274 1.784 40 0 BDABHN CN(C)CCNCc1cnn(C2CCCC2)c1 ZINC000256050061 398040764 /nfs/dbraw/zinc/04/07/64/398040764.db2.gz CMKKNUPQYWRIQU-UHFFFAOYSA-N 0 3 236.363 1.649 40 0 BDABHN CCN1CC[C@@H](c2cc(=O)cc(C)[nH]2)C1 ZINC000257287974 170014537 /nfs/dbraw/zinc/01/45/37/170014537.db2.gz PSGNGWJSYJQNKY-SNVBAGLBSA-N 0 3 206.289 1.905 40 0 BDABHN CCc1ccc(CNC[C@@H]2CCCO2)n1C ZINC000226019502 171807182 /nfs/dbraw/zinc/80/71/82/171807182.db2.gz XUEQNBXBQKDOIE-ZDUSSCGKSA-N 0 3 222.332 1.856 40 0 BDABHN CCc1nc([C@H](N)c2ccc(OC)cc2)n[nH]1 ZINC000095533730 172007565 /nfs/dbraw/zinc/00/75/65/172007565.db2.gz VVDVNQBLAVYZGS-LLVKDONJSA-N 0 3 232.287 1.424 40 0 BDABHN CN(C(=O)CNC1CC1)C1CCCCC1 ZINC000037395016 172310258 /nfs/dbraw/zinc/31/02/58/172310258.db2.gz VDQGAJFBZUNBOV-UHFFFAOYSA-N 0 3 210.321 1.530 40 0 BDABHN CN(C)C(=O)c1ccccc1-n1cc(CN)cn1 ZINC000257284407 172392719 /nfs/dbraw/zinc/39/27/19/172392719.db2.gz PCOQKPIKXMQNLS-UHFFFAOYSA-N 0 3 244.298 1.033 40 0 BDABHN CN1CCC[C@@H](Oc2ccccc2N)C1 ZINC000096526670 173022639 /nfs/dbraw/zinc/02/26/39/173022639.db2.gz FCZORDGDGCCCRP-SNVBAGLBSA-N 0 3 206.289 1.742 40 0 BDABHN CN1CCC[C@@H](c2ccc(NCCO)cn2)C1 ZINC000072383418 173023602 /nfs/dbraw/zinc/02/36/02/173023602.db2.gz ZWYYMYCMRYQSPD-LLVKDONJSA-N 0 3 235.331 1.295 40 0 BDABHN CN1CCN(C[C@H]2Cc3ccccc3N2)CC1 ZINC000096524013 173085432 /nfs/dbraw/zinc/08/54/32/173085432.db2.gz HJSYJQQKBBGARB-CYBMUJFWSA-N 0 3 231.343 1.271 40 0 BDABHN CN1c2ccccc2[C@@H]2CN(C)CC[C@H]21 ZINC000091302258 173136929 /nfs/dbraw/zinc/13/69/29/173136929.db2.gz GTQVMLYRXPPDSO-WCQYABFASA-N 0 3 202.301 1.924 40 0 BDABHN CNCC(=O)N[C@H](C)CCc1ccccc1 ZINC000040414483 173331629 /nfs/dbraw/zinc/33/16/29/173331629.db2.gz JRMFLEJTLGRYIT-LLVKDONJSA-N 0 3 220.316 1.343 40 0 BDABHN CNCC(=O)Nc1cc(Cl)ccc1C ZINC000019516172 173332510 /nfs/dbraw/zinc/33/25/10/173332510.db2.gz OVHUISGKGPMWPM-UHFFFAOYSA-N 0 3 212.680 1.806 40 0 BDABHN CNCc1cc(N)ccc1OC(F)F ZINC000085397004 173386776 /nfs/dbraw/zinc/38/67/76/173386776.db2.gz MAAYMHCRQCIIBJ-UHFFFAOYSA-N 0 3 202.204 1.590 40 0 BDABHN COCCN1CCC[C@@H](Cc2ncccn2)C1 ZINC000257206376 174305978 /nfs/dbraw/zinc/30/59/78/174305978.db2.gz BDCCUAYCOWPKPK-LBPRGKRZSA-N 0 3 235.331 1.378 40 0 BDABHN COCCN1CCC[C@H](c2ccnc(C)n2)C1 ZINC000072379986 174309150 /nfs/dbraw/zinc/30/91/50/174309150.db2.gz FLAJKBZWZSXKHF-LBPRGKRZSA-N 0 3 235.331 1.611 40 0 BDABHN COc1cccc(C[C@@H]2CNCCO2)c1 ZINC000071510376 175271629 /nfs/dbraw/zinc/27/16/29/175271629.db2.gz UISHTKQOSMMBMW-GFCCVEGCSA-N 0 3 207.273 1.226 40 0 BDABHN COc1cccc(Cn2cncc2CN)c1 ZINC000075142508 175273305 /nfs/dbraw/zinc/27/33/05/175273305.db2.gz MRTZSYDSLRUONS-UHFFFAOYSA-N 0 3 217.272 1.399 40 0 BDABHN COc1cccc([C@@H](CN)N(C)C)c1OC ZINC000019796352 175288189 /nfs/dbraw/zinc/28/81/89/175288189.db2.gz ZUYLYQJNEQUPMI-SNVBAGLBSA-N 0 3 224.304 1.265 40 0 BDABHN CN1C[C@H](CO)[C@@H](c2cccc(F)c2)C1 ZINC000225609030 487501587 /nfs/dbraw/zinc/50/15/87/487501587.db2.gz PMTYDJRHJNLFNW-ZYHUDNBSSA-N 0 3 209.264 1.463 40 0 BDABHN CN1CCC(CC(=O)NCc2cccnc2)CC1 ZINC000074920922 523754843 /nfs/dbraw/zinc/75/48/43/523754843.db2.gz DKOZYEHEHNRYDJ-UHFFFAOYSA-N 0 3 247.342 1.430 40 0 BDABHN COC(=O)c1ccccc1N1CCNC[C@@H]1C ZINC000039952485 536818424 /nfs/dbraw/zinc/81/84/24/536818424.db2.gz OFEVVVMZMLNELW-JTQLQIEISA-N 0 3 234.299 1.271 40 0 BDABHN Cc1ccccc1OCC(=O)NCCN(C)C ZINC000001781563 136207421 /nfs/dbraw/zinc/20/74/21/136207421.db2.gz ZKPASIBIRPFBSA-UHFFFAOYSA-N 0 3 236.315 1.052 40 0 BDABHN NCc1cncn1Cc1cccc(F)c1 ZINC000075130260 398216796 /nfs/dbraw/zinc/21/67/96/398216796.db2.gz PTOOOPPHSOLCEX-UHFFFAOYSA-N 0 3 205.236 1.529 40 0 BDABHN CCOC(=O)[C@@H](N)C(C)(C)N1CCCCC1 ZINC000072210592 259317573 /nfs/dbraw/zinc/31/75/73/259317573.db2.gz FNWPDSVHYCORSE-SNVBAGLBSA-N 0 3 228.336 1.141 40 0 BDABHN CC(C)(C)OC(=O)[C@@H](O)[C@@H](N)c1ccccc1 ZINC000002569681 342724870 /nfs/dbraw/zinc/72/48/70/342724870.db2.gz FTDZKKASRJHWGD-QWRGUYRKSA-N 0 3 237.299 1.389 40 0 BDABHN COC1C(=O)c2ccccc2N1C(C)=O ZINC000005602183 342767048 /nfs/dbraw/zinc/76/70/48/342767048.db2.gz WFXSQCCFTHSZRC-LLVKDONJSA-N 0 3 205.213 1.208 40 0 BDABHN CN1CCC[C@]2(CN=C(c3ccccc3)N2)C1 ZINC000242687718 259326024 /nfs/dbraw/zinc/32/60/24/259326024.db2.gz USIKDRAAQPBJKJ-AWEZNQCLSA-N 0 3 229.327 1.501 40 0 BDABHN CC(C)N[C@@H](C)C(=O)c1ccc2c(c1)OCO2 ZINC000219443699 342870480 /nfs/dbraw/zinc/87/04/80/342870480.db2.gz ZGELXFOIEWJEFM-VIFPVBQESA-N 0 3 235.283 1.985 40 0 in-vitro BDABHN Cc1cc(=O)[n-]c([C@H]2CC[N@H+](CC3CC3)C2)n1 ZINC000019118453 342942281 /nfs/dbraw/zinc/94/22/81/342942281.db2.gz KEBPQVDKLPFKKX-NSHDSACASA-N 0 3 233.315 1.278 40 0 BDABHN Cc1cc(=O)[n-]c([C@H]2CC[N@@H+](CC3CC3)C2)n1 ZINC000019118453 342942284 /nfs/dbraw/zinc/94/22/84/342942284.db2.gz KEBPQVDKLPFKKX-NSHDSACASA-N 0 3 233.315 1.278 40 0 BDABHN CN(C)C[C@H]1C(=O)[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 ZINC000136546178 398342655 /nfs/dbraw/zinc/34/26/55/398342655.db2.gz NGVULNLBXHSZGF-YBXAARCKSA-N 0 3 207.317 1.799 40 0 BDABHN Cc1ccc(C)c(CC(=O)NCCN(C)C)c1 ZINC000030756898 343197316 /nfs/dbraw/zinc/19/73/16/343197316.db2.gz HEFJLXCEMLZRLW-UHFFFAOYSA-N 0 3 234.343 1.524 40 0 BDABHN CC(C)N(CCO)Cc1ccc(Cl)nc1 ZINC000042479078 343320487 /nfs/dbraw/zinc/32/04/87/343320487.db2.gz WOMPALFVCDIOHD-UHFFFAOYSA-N 0 3 228.723 1.938 40 0 BDABHN COC(=O)C[C@H](C)NCc1ccccc1OC ZINC000035747735 343303519 /nfs/dbraw/zinc/30/35/19/343303519.db2.gz LAHPMPRIVRYSJO-JTQLQIEISA-N 0 3 237.299 1.736 40 0 BDABHN COC(=O)C[C@@H](C)NCc1ccncc1 ZINC000035748695 343303863 /nfs/dbraw/zinc/30/38/63/343303863.db2.gz IAKGAFZZFXFHFG-SECBINFHSA-N 0 3 208.261 1.123 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1ccc(Cl)cc1 ZINC000037804938 343313015 /nfs/dbraw/zinc/31/30/15/343313015.db2.gz HAHAGRMQPXRHOB-QMMMGPOBSA-N 0 3 226.707 1.646 40 0 BDABHN CC[C@@H](c1ccccc1)N(C)C(=O)CN ZINC000079421164 343400792 /nfs/dbraw/zinc/40/07/92/343400792.db2.gz LMHWPXZDSIUHDR-NSHDSACASA-N 0 3 206.289 1.555 40 0 BDABHN CSc1nc(Cl)c(CN)c(Cl)n1 ZINC000044068861 343490907 /nfs/dbraw/zinc/49/09/07/343490907.db2.gz ZYBSOUNRTOITPG-UHFFFAOYSA-N 0 3 224.116 1.964 40 0 BDABHN Cc1csc(NC(=O)[C@H](N)C(C)C)n1 ZINC000019436351 347020045 /nfs/dbraw/zinc/02/00/45/347020045.db2.gz PNHHQOFRTZAMGX-SSDOTTSWSA-N 0 3 213.306 1.373 40 0 BDABHN COc1cc(CC[NH3+])cc(Br)c1[O-] ZINC000019279872 344065609 /nfs/dbraw/zinc/06/56/09/344065609.db2.gz DFLMHXPBJMWDQX-UHFFFAOYSA-N 0 3 246.104 1.665 40 0 BDABHN CC(C)(Cn1cc(CN)nn1)c1ccccc1 ZINC000585143419 344178368 /nfs/dbraw/zinc/17/83/68/344178368.db2.gz KQQUBDRCSIWQEG-UHFFFAOYSA-N 0 3 230.315 1.715 40 0 BDABHN OC[C@H]1CCn2nccc2CN1C1CCCC1 ZINC000585097847 344130880 /nfs/dbraw/zinc/13/08/80/344130880.db2.gz RVCURRPSLNHMHP-CYBMUJFWSA-N 0 3 235.331 1.392 40 0 BDABHN COC(=O)c1cc2c(c(F)c1)[C@H](N)CC2 ZINC000238383614 344134237 /nfs/dbraw/zinc/13/42/37/344134237.db2.gz WRIPLDISBGJDLL-SECBINFHSA-N 0 3 209.220 1.558 40 0 BDABHN CN1C[C@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)C1 ZINC000585107648 344134904 /nfs/dbraw/zinc/13/49/04/344134904.db2.gz FVJUDDRDRDTKJG-AAEUAGOBSA-N 0 3 248.301 1.602 40 0 BDABHN COC(=O)C[C@@H](N)/C=C/c1ccccc1 ZINC000003851804 346582074 /nfs/dbraw/zinc/58/20/74/346582074.db2.gz HMZLJECLQZBGRA-AEZGRPFRSA-N 0 3 205.257 1.590 40 0 BDABHN Cc1ccccc1CN(CCO)C1CC1 ZINC000048065241 179272460 /nfs/dbraw/zinc/27/24/60/179272460.db2.gz WWWNGMQQKGGNQK-UHFFFAOYSA-N 0 3 205.301 1.952 40 0 BDABHN Cc1c[nH]nc1[C@@H]1CCN(Cc2[nH]cnc2C)C1 ZINC000205682401 348574693 /nfs/dbraw/zinc/57/46/93/348574693.db2.gz BYDPZSNVOPKLAD-LLVKDONJSA-N 0 3 245.330 1.739 40 0 BDABHN CN1CCC(c2cncc(-c3cc[nH]n3)n2)CC1 ZINC000205689212 348575077 /nfs/dbraw/zinc/57/50/77/348575077.db2.gz BCWSZSAHQXKXTH-UHFFFAOYSA-N 0 3 243.314 1.676 40 0 BDABHN CN1CCC(O)(c2ccc(F)c(F)c2)CC1 ZINC000055236811 191000126 /nfs/dbraw/zinc/00/01/26/191000126.db2.gz ZFYVIWZQAZVDCO-UHFFFAOYSA-N 0 3 227.254 1.878 40 0 BDABHN O=C(c1ccc(F)cc1)N1CCN2CCC[C@H]2C1 ZINC000027932123 350321958 /nfs/dbraw/zinc/32/19/58/350321958.db2.gz VSSQENKHBSPCNR-ZDUSSCGKSA-N 0 3 248.301 1.746 40 0 BDABHN Cc1ccc(F)cc1CN1CC[C@@H](O)C1 ZINC000038538993 362959592 /nfs/dbraw/zinc/95/95/92/362959592.db2.gz UZHDRWCLLDGXLC-GFCCVEGCSA-N 0 3 209.264 1.701 40 0 BDABHN Fc1ccccc1-n1cc2c(n1)CCNC2 ZINC000084930855 181010120 /nfs/dbraw/zinc/01/01/20/181010120.db2.gz KTYXLQMVVMJNRA-UHFFFAOYSA-N 0 3 217.247 1.657 40 0 BDABHN NC(=O)[C@H](N)CC12CC3CC(CC(C3)C1)C2 ZINC000003593061 181277265 /nfs/dbraw/zinc/27/72/65/181277265.db2.gz GIFUIGLMTVCHRC-VBRVDACPSA-N 0 3 222.332 1.406 40 0 BDABHN COC[C@H]1CCCCN1C(=O)[C@@H]1CCCCN1 ZINC000395945384 357261487 /nfs/dbraw/zinc/26/14/87/357261487.db2.gz HMFJHULFPFXJEC-NEPJUHHUSA-N 0 3 240.347 1.156 40 0 BDABHN CSCC[C@H](N)C(=O)N1CCC[C@H](C)C1 ZINC000040457856 358670564 /nfs/dbraw/zinc/67/05/64/358670564.db2.gz SBQDBDHESJQRNU-UWVGGRQHSA-N 0 3 230.377 1.325 40 0 BDABHN CCCNc1ncc(CNCCOC)cn1 ZINC000062717703 259521822 /nfs/dbraw/zinc/52/18/22/259521822.db2.gz WGFUDRQCEBOTOE-UHFFFAOYSA-N 0 3 224.308 1.035 40 0 BDABHN NCC(=O)NCc1cccc(C(F)(F)F)c1 ZINC000019486498 181353040 /nfs/dbraw/zinc/35/30/40/181353040.db2.gz VYFKYKSULVGBAQ-UHFFFAOYSA-N 0 3 232.205 1.280 40 0 BDABHN CC(C)N1CCN(c2ccc([C@@H](C)O)cn2)CC1 ZINC000072225610 259532870 /nfs/dbraw/zinc/53/28/70/259532870.db2.gz OFVVRQQCGDDLAK-GFCCVEGCSA-N 0 3 249.358 1.665 40 0 BDABHN OC[C@@H](c1ccc(F)cc1)N1CCCC1 ZINC000041218395 183114470 /nfs/dbraw/zinc/11/44/70/183114470.db2.gz DQZVRBXXYWMOAO-LBPRGKRZSA-N 0 3 209.264 1.955 40 0 BDABHN OC[C@@H](c1ccccc1F)N1CCCC1 ZINC000041218386 183114599 /nfs/dbraw/zinc/11/45/99/183114599.db2.gz IMBVHIILFBPELX-LBPRGKRZSA-N 0 3 209.264 1.955 40 0 BDABHN OCc1cc([C@H]2CCCCN2CC2CC2)[nH]n1 ZINC000072383318 183162012 /nfs/dbraw/zinc/16/20/12/183162012.db2.gz IVQBZXNTZNPPCY-CYBMUJFWSA-N 0 3 235.331 1.839 40 0 BDABHN OCc1cc([C@H]2CCCCN2CC2CC2)n[nH]1 ZINC000072383318 183162013 /nfs/dbraw/zinc/16/20/13/183162013.db2.gz IVQBZXNTZNPPCY-CYBMUJFWSA-N 0 3 235.331 1.839 40 0 BDABHN OC[C@H](c1ccc(F)cc1)N1CCCC1 ZINC000041218394 183145212 /nfs/dbraw/zinc/14/52/12/183145212.db2.gz DQZVRBXXYWMOAO-GFCCVEGCSA-N 0 3 209.264 1.955 40 0 BDABHN CC(C)(C)NCC(=O)c1cc(O)cc(O)c1 ZINC000022057744 166630363 /nfs/dbraw/zinc/63/03/63/166630363.db2.gz YRQVMOOPIMHYOQ-UHFFFAOYSA-N 0 3 223.272 1.669 40 0 in-vitro BDABHN c1ccc(CN2CCC[C@]3(CNCCO3)C2)nc1 ZINC000096226818 183399636 /nfs/dbraw/zinc/39/96/36/183399636.db2.gz UBQSDDNENFMEHT-AWEZNQCLSA-N 0 3 247.342 1.036 40 0 BDABHN C[C@H](N)C(=O)NCc1c(F)cccc1Cl ZINC000057519029 383849908 /nfs/dbraw/zinc/84/99/08/383849908.db2.gz XWEXCOLQVNUSSA-LURJTMIESA-N 0 3 230.670 1.443 40 0 BDABHN NC[C@@H](c1cccnc1)N1CCCCCC1 ZINC000022171655 383988926 /nfs/dbraw/zinc/98/89/26/383988926.db2.gz UAAPPVMYDVRVQA-ZDUSSCGKSA-N 0 3 219.332 1.957 40 0 BDABHN CC(C)(C)OC(=O)CC[C@H]1COCCN1 ZINC000090636299 384065493 /nfs/dbraw/zinc/06/54/93/384065493.db2.gz ZKXCNRADZYJAOG-VIFPVBQESA-N 0 3 215.293 1.097 40 0 BDABHN Cc1ccsc1CN(C(=O)CN)C(C)C ZINC000079436278 384146917 /nfs/dbraw/zinc/14/69/17/384146917.db2.gz MYIOGNPHWWMRBH-UHFFFAOYSA-N 0 3 226.345 1.752 40 0 BDABHN C[C@H](N)C(=O)N(C)Cc1nccc2ccccc21 ZINC000079422196 384147018 /nfs/dbraw/zinc/14/70/18/384147018.db2.gz HKFMSTLHOMZFSA-JTQLQIEISA-N 0 3 243.310 1.540 40 0 BDABHN CC(C)N(CCO)[C@H](C)c1ccccn1 ZINC000079421741 384144255 /nfs/dbraw/zinc/14/42/55/384144255.db2.gz YFGBJFKWCOZWES-LLVKDONJSA-N 0 3 208.305 1.845 40 0 BDABHN CNc1cccc(C2CCN(CCO)CC2)n1 ZINC000072381315 384216717 /nfs/dbraw/zinc/21/67/17/384216717.db2.gz PRGJJANEEDNJHF-UHFFFAOYSA-N 0 3 235.331 1.295 40 0 BDABHN c1cnc([C@H]2CCCN2C2CCOCC2)cn1 ZINC000072381933 384217714 /nfs/dbraw/zinc/21/77/14/384217714.db2.gz MZQJNDLGTHLJRK-CYBMUJFWSA-N 0 3 233.315 1.793 40 0 BDABHN Cc1nn(C)cc1CN1CC[C@H](c2cc[nH]n2)C1 ZINC000072383359 384219068 /nfs/dbraw/zinc/21/90/68/384219068.db2.gz SEFPCQQQNSYGLB-NSHDSACASA-N 0 3 245.330 1.441 40 0 BDABHN NCc1cn(-c2ccccc2Cl)cn1 ZINC000082532962 384228039 /nfs/dbraw/zinc/22/80/39/384228039.db2.gz GRLWMNFXOPYTMJ-UHFFFAOYSA-N 0 3 207.664 1.984 40 0 BDABHN CC(C)N(C)Cc1noc2c1CNCC2 ZINC000096259794 384445501 /nfs/dbraw/zinc/44/55/01/384445501.db2.gz BJPKBLDZWNQSAJ-UHFFFAOYSA-N 0 3 209.293 1.161 40 0 BDABHN CC(C)CCN(CCC(C)C)CC(N)=O ZINC000001644051 384428618 /nfs/dbraw/zinc/42/86/18/384428618.db2.gz KGRLMVSXSWYAJE-UHFFFAOYSA-N 0 3 214.353 1.866 40 0 BDABHN Fc1ccc(CN2C[C@@H]3COC[C@@H]3C2)cc1 ZINC000096054904 384429577 /nfs/dbraw/zinc/42/95/77/384429577.db2.gz LDJGRYCIZOHOAG-TXEJJXNPSA-N 0 3 221.275 1.904 40 0 BDABHN CN(C)CCNC(=O)Cc1ccccc1Cl ZINC000047653278 384460577 /nfs/dbraw/zinc/46/05/77/384460577.db2.gz AXIFWTRUDBQAML-UHFFFAOYSA-N 0 3 240.734 1.560 40 0 BDABHN Cc1noc(C[C@H](N)c2ccccc2)n1 ZINC000021806824 384692256 /nfs/dbraw/zinc/69/22/56/384692256.db2.gz DGYTXYALZMGNJZ-JTQLQIEISA-N 0 3 203.245 1.621 40 0 BDABHN N[C@H](c1nnc[nH]1)c1ccc(Cl)cc1 ZINC000083746170 384859344 /nfs/dbraw/zinc/85/93/44/384859344.db2.gz JGXXNPGLAMJPTK-QMMMGPOBSA-N 0 3 208.652 1.506 40 0 BDABHN O=C(Nc1ccc(O)cc1)[C@H]1CCCCCN1 ZINC000083896828 384921970 /nfs/dbraw/zinc/92/19/70/384921970.db2.gz RSZVOXNMSDIVQS-GFCCVEGCSA-N 0 3 234.299 1.863 40 0 BDABHN CCCCCNC(=O)C1CCN(C)CC1 ZINC000058518236 385010927 /nfs/dbraw/zinc/01/09/27/385010927.db2.gz HISBTXQJJKDIBQ-UHFFFAOYSA-N 0 3 212.337 1.635 40 0 BDABHN COc1ccc2onc(N3CCNCC3)c2c1 ZINC000072208984 385065516 /nfs/dbraw/zinc/06/55/16/385065516.db2.gz VNQYJLHEHIVLEP-UHFFFAOYSA-N 0 3 233.271 1.246 40 0 BDABHN c1cc([C@H]2CCN(Cc3cccnc3)C2)n[nH]1 ZINC000072187654 385043316 /nfs/dbraw/zinc/04/33/16/385043316.db2.gz KWZYSLMHJALBIR-LBPRGKRZSA-N 0 3 228.299 1.794 40 0 BDABHN CC(C)(C)OC(=O)N1CC[C@](N)(CF)C1 ZINC000089223438 385193883 /nfs/dbraw/zinc/19/38/83/385193883.db2.gz VCUPYPHVRNFASM-JTQLQIEISA-N 0 3 218.272 1.294 40 0 BDABHN Cn1cccc1-c1noc([C@H]2CCCN2)n1 ZINC000328579384 385488403 /nfs/dbraw/zinc/48/84/03/385488403.db2.gz DPWMWCAEEVPXDT-MRVPVSSYSA-N 0 3 218.260 1.500 40 0 BDABHN c1cnc(OCC[C@H]2CCOC3(CNC3)C2)nc1 ZINC000253596244 385686041 /nfs/dbraw/zinc/68/60/41/385686041.db2.gz OXMSVRVLWOOBHQ-NSHDSACASA-N 0 3 249.314 1.014 40 0 BDABHN C[C@@H](NC1CC1)C(=O)Nc1ccccc1 ZINC000020299944 385669420 /nfs/dbraw/zinc/66/94/20/385669420.db2.gz WZOCSNKLYHIBGU-SECBINFHSA-N 0 3 204.273 1.766 40 0 BDABHN CN1CCC(c2cc(CCO)on2)CC1 ZINC000257342289 385764123 /nfs/dbraw/zinc/76/41/23/385764123.db2.gz ZNZNNJXYJRVATJ-UHFFFAOYSA-N 0 3 210.277 1.019 40 0 BDABHN COCCn1cccc1CN1CCCC1 ZINC000225309133 386185515 /nfs/dbraw/zinc/18/55/15/386185515.db2.gz ZEIQBXKIYBJWAM-UHFFFAOYSA-N 0 3 208.305 1.730 40 0 BDABHN CCn1c2ccccc2c(=O)c2c1CCNC2 ZINC000328579371 386526625 /nfs/dbraw/zinc/52/66/25/386526625.db2.gz CXXFHKBDRNZTFQ-UHFFFAOYSA-N 0 3 228.295 1.667 40 0 BDABHN NCc1ccc2nnc(-c3ccccc3)n2c1 ZINC000098214133 386582559 /nfs/dbraw/zinc/58/25/59/386582559.db2.gz JZFDKWULOPSUPV-UHFFFAOYSA-N 0 3 224.267 1.855 40 0 BDABHN NCc1ccc2nnc(-c3ccc(F)cc3)n2c1 ZINC000098214130 386583043 /nfs/dbraw/zinc/58/30/43/386583043.db2.gz YOIQZWVUAKRHHH-UHFFFAOYSA-N 0 3 242.257 1.994 40 0 BDABHN CN1C[C@@H](CO)[C@@H](c2cccc(F)c2)C1 ZINC000225608997 386673677 /nfs/dbraw/zinc/67/36/77/386673677.db2.gz PMTYDJRHJNLFNW-CMPLNLGQSA-N 0 3 209.264 1.463 40 0 BDABHN C[C@H]([C@H](O)c1ccccc1)N(C)CCO ZINC000016030049 387165446 /nfs/dbraw/zinc/16/54/46/387165446.db2.gz DZUDAROQGILUTD-PWSUYJOCSA-N 0 3 209.289 1.033 40 0 BDABHN CCCn1cc(CNCCCOCC)cn1 ZINC000116911911 387851851 /nfs/dbraw/zinc/85/18/51/387851851.db2.gz IXZOXMMCFHOMFE-UHFFFAOYSA-N 0 3 225.336 1.809 40 0 BDABHN CCN(CC)CCNCc1cnn(C(C)C)c1 ZINC000226238077 387856825 /nfs/dbraw/zinc/85/68/25/387856825.db2.gz IAKOWAPDBLRROP-UHFFFAOYSA-N 0 3 238.379 1.895 40 0 BDABHN CC(C)Cn1nccc1CNCCN(C)C ZINC000256051399 387858195 /nfs/dbraw/zinc/85/81/95/387858195.db2.gz JAJVGVALANZSEI-UHFFFAOYSA-N 0 3 224.352 1.190 40 0 BDABHN CC(C)Cn1nccc1CNC[C@H]1CCCO1 ZINC000256051508 387859213 /nfs/dbraw/zinc/85/92/13/387859213.db2.gz JKWSRGIIYATFAA-CYBMUJFWSA-N 0 3 237.347 1.808 40 0 BDABHN CCN(CC)CCNCc1ccnn1C(F)F ZINC000256051654 387859357 /nfs/dbraw/zinc/85/93/57/387859357.db2.gz KAWUBEDEPQOEGY-UHFFFAOYSA-N 0 3 246.305 1.710 40 0 BDABHN COc1cccc([C@H]2CN(C)C[C@H]2CO)c1 ZINC000242620198 388400084 /nfs/dbraw/zinc/40/00/84/388400084.db2.gz PXVHDGQRKTXDLF-WCQYABFASA-N 0 3 221.300 1.333 40 0 BDABHN COC[C@H]1CNCc2cn(CC3CCCC3)nc21 ZINC000107492390 388616733 /nfs/dbraw/zinc/61/67/33/388616733.db2.gz SJZVCVDONMXWEM-CYBMUJFWSA-N 0 3 249.358 1.907 40 0 BDABHN CCOC[C@H]1CNCc2cn(CC3CC3)nc21 ZINC000107491096 388616742 /nfs/dbraw/zinc/61/67/42/388616742.db2.gz IDTGVFZUBURNPN-GFCCVEGCSA-N 0 3 235.331 1.516 40 0 BDABHN COC(=O)c1cccc(N2CCNC[C@@H]2C)c1 ZINC000039952483 132346899 /nfs/dbraw/zinc/34/68/99/132346899.db2.gz PXFHTEAJPZCKCT-JTQLQIEISA-N 0 3 234.299 1.271 40 0 BDABHN O=C(Nc1cccc(O)c1)[C@H]1CCCCCN1 ZINC000080998209 135385371 /nfs/dbraw/zinc/38/53/71/135385371.db2.gz WMRIJAGHIALTKF-GFCCVEGCSA-N 0 3 234.299 1.863 40 0 BDABHN CC[C@H](C)[C@H](N)C(=O)N1CCCCCC1 ZINC000013529436 171394662 /nfs/dbraw/zinc/39/46/62/171394662.db2.gz YRLGNCQASLTTNG-QWRGUYRKSA-N 0 3 212.337 1.762 40 0 BDABHN CC(C)OCc1nn(CC2CC2)c2c1CNCC2 ZINC000306131927 167270749 /nfs/dbraw/zinc/27/07/49/167270749.db2.gz KTHHMWCUKNZWAA-UHFFFAOYSA-N 0 3 249.358 1.864 40 0 BDABHN CCc1c(CN)nnn1Cc1ccc(F)cc1 ZINC000062285261 411205907 /nfs/dbraw/zinc/20/59/07/411205907.db2.gz IBQCYASAMSDELQ-UHFFFAOYSA-N 0 3 234.278 1.487 40 0 BDABHN CCOC(=O)C[C@@H](N)c1ccc(O)cc1 ZINC000000372193 170231062 /nfs/dbraw/zinc/23/10/62/170231062.db2.gz ZOXRAHKFGDRAOV-SNVBAGLBSA-N 0 3 209.245 1.345 40 0 BDABHN CCOC(=O)C1CCC[C@@H](C(=O)OCC)C1=O ZINC000001671179 170258615 /nfs/dbraw/zinc/25/86/15/170258615.db2.gz JBOQXRQXAWAUPC-RKDXNWHRSA-N 0 3 242.271 1.098 40 0 BDABHN CCOCCN1CCC(c2cnccn2)CC1 ZINC000257284087 170398884 /nfs/dbraw/zinc/39/88/84/170398884.db2.gz PBENKONREHCMEE-UHFFFAOYSA-N 0 3 235.331 1.693 40 0 BDABHN COc1cccc(CNC2CC(CO)C2)c1F ZINC000657811109 411602965 /nfs/dbraw/zinc/60/29/65/411602965.db2.gz QTFNZTKXWOXATC-UHFFFAOYSA-N 0 3 239.290 1.695 40 0 BDABHN CC[C@H](C)NC(=O)C[C@@H](N)c1ccccc1 ZINC000019434714 171327291 /nfs/dbraw/zinc/32/72/91/171327291.db2.gz YIKLYLZBWHRKCS-CMPLNLGQSA-N 0 3 220.316 1.991 40 0 BDABHN CCc1nc([C@@H](N)c2ccc(OC)cc2)n[nH]1 ZINC000095533731 172005169 /nfs/dbraw/zinc/00/51/69/172005169.db2.gz VVDVNQBLAVYZGS-NSHDSACASA-N 0 3 232.287 1.424 40 0 BDABHN CN1CCC(c2ccnc(NCCO)c2)CC1 ZINC000072386578 173002178 /nfs/dbraw/zinc/00/21/78/173002178.db2.gz BJOLFKPUYXFBOH-UHFFFAOYSA-N 0 3 235.331 1.295 40 0 BDABHN CN1CCCN(C(=O)Nc2ccccc2)CC1 ZINC000016189038 173013011 /nfs/dbraw/zinc/01/30/11/173013011.db2.gz PAZQWNVLPLDOFA-UHFFFAOYSA-N 0 3 233.315 1.856 40 0 BDABHN CN1[C@@H]2CC[C@H]1CC(N)(C(F)(F)F)C2 ZINC000082670857 173207305 /nfs/dbraw/zinc/20/73/05/173207305.db2.gz IUBSYSDDJKSNDV-DHBOJHSNSA-N 0 3 208.227 1.503 40 0 BDABHN COCCNCc1cccc(OC)c1OC ZINC000016194397 174336045 /nfs/dbraw/zinc/33/60/45/174336045.db2.gz FTKZYTNHNUDBPT-UHFFFAOYSA-N 0 3 225.288 1.440 40 0 BDABHN COc1cc2c(c(OC)c1OC)CNCC2 ZINC000003651054 175020692 /nfs/dbraw/zinc/02/06/92/175020692.db2.gz GOBKARNYNSWQFZ-UHFFFAOYSA-N 0 3 223.272 1.358 40 0 BDABHN COc1ccc(-c2ccc(=NN)[nH]n2)cc1OC ZINC000050194219 175034195 /nfs/dbraw/zinc/03/41/95/175034195.db2.gz MPRQKHXNPSJHOE-UHFFFAOYSA-N 0 3 246.270 1.446 40 0 BDABHN COc1ccc2[nH]c([C@H]3CCN(C)C3)nc2c1 ZINC000035446763 175229856 /nfs/dbraw/zinc/22/98/56/175229856.db2.gz AECUODKPXWOSJG-VIFPVBQESA-N 0 3 231.299 1.991 40 0 biogenic,in-vitro BDABHN COc1cccc([C@@H](CO)N2CCCC2)c1 ZINC000041237236 175287473 /nfs/dbraw/zinc/28/74/73/175287473.db2.gz IPBXPAGIKYBIOX-CYBMUJFWSA-N 0 3 221.300 1.824 40 0 BDABHN COc1ccccc1OC[C@H]1CNCCO1 ZINC000011587412 175341954 /nfs/dbraw/zinc/34/19/54/175341954.db2.gz CHUROPRTMCQLIS-SNVBAGLBSA-N 0 3 223.272 1.062 40 0 BDABHN C[C@@H]1CN(c2nc3ccccc3o2)CCN1 ZINC000052783538 176320741 /nfs/dbraw/zinc/32/07/41/176320741.db2.gz FVBZBZHIBVATEE-SECBINFHSA-N 0 3 217.272 1.626 40 0 BDABHN COCCn1cc([C@@H]2CCCCN2)cn1 ZINC000225775381 522115057 /nfs/dbraw/zinc/11/50/57/522115057.db2.gz QMKPZQRZHQXWAM-NSHDSACASA-N 0 3 209.293 1.344 40 0 BDABHN CC(C)c1nccc(N2CCNCC2)n1 ZINC000071491407 534909770 /nfs/dbraw/zinc/90/97/70/534909770.db2.gz TZYJPNYWVRVCLM-UHFFFAOYSA-N 0 3 206.293 1.010 40 0 BDABHN Cn1cc(Cc2ccccc2F)nc1N ZINC000199550751 527236151 /nfs/dbraw/zinc/23/61/51/527236151.db2.gz CTWQPUIXCAQXDX-UHFFFAOYSA-N 0 3 205.236 1.732 40 0 BDABHN