smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nccc(-n2cc(-c3ccccc3)c3c[nH+]ccc32)n1 ZINC000095605278 185015063 /nfs/dbraw/zinc/01/50/63/185015063.db2.gz AYOMJWCPTKKGCF-UHFFFAOYSA-N 1 0 287.326 3.065 1 0 CGAFRO COc1cc(N[C@@H](C)CCC[NH3+])c2nccc(C)c2c1F ZINC000005161407 170072242 /nfs/dbraw/zinc/07/22/42/170072242.db2.gz XXEBORQFMDQJST-NSHDSACASA-N 1 0 291.370 3.230 1 0 CGAFRO O=C(Nc1ccc(Cl)cc1)OCC[NH+]1CCCCC1 ZINC000005841446 170145913 /nfs/dbraw/zinc/14/59/13/170145913.db2.gz ZNKRXWOIWMDTAD-UHFFFAOYSA-N 1 0 282.771 3.374 1 0 CGAFRO CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@H]1CC[NH2+]C1 ZINC000006718105 170231882 /nfs/dbraw/zinc/23/18/82/170231882.db2.gz CEUJKSVEPJAVKD-SFHVURJKSA-N 1 0 296.414 3.300 1 0 in-vivo CGAFRO C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000007996837 170313040 /nfs/dbraw/zinc/31/30/40/170313040.db2.gz YQYVFVRQLZMJKJ-UUWFMWQGSA-N 1 0 271.404 3.326 1 0 CGAFRO C[C@H](Oc1ccccc1Cc1ccccc1)C1=[NH+]CCN1 ZINC000013471585 170553399 /nfs/dbraw/zinc/55/33/99/170553399.db2.gz NPOKUZBDINIUOP-AWEZNQCLSA-N 1 0 280.371 3.046 1 0 CGAFRO C[NH2+]C[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040424383 174258310 /nfs/dbraw/zinc/25/83/10/174258310.db2.gz FHNHVNKWEHYJDJ-MSOLQXFVSA-N 1 0 283.371 3.233 1 0 CGAFRO Cc1ccccc1OCC[NH2+]CCc1nc2ccccc2[nH]1 ZINC000071749920 176259306 /nfs/dbraw/zinc/25/93/06/176259306.db2.gz FPLCHFTXXCIMND-UHFFFAOYSA-N 1 0 295.386 3.082 1 0 CGAFRO Oc1ccc2cc[n+](CCc3ccc(F)cc3)cc2c1 ZINC000072105498 176316528 /nfs/dbraw/zinc/31/65/28/176316528.db2.gz FIXZJRGPTVTHQL-UHFFFAOYSA-O 1 0 268.311 3.215 1 0 CGAFRO COc1cc2oc(=O)cc(C[NH+]3CCCC3)c2cc1Cl ZINC000072141051 176323268 /nfs/dbraw/zinc/32/32/68/176323268.db2.gz XJJFDZOXDLKANJ-UHFFFAOYSA-N 1 0 293.750 3.051 3 0 CGAFRO c1csc(Cc2ccc(OCC[NH+]3CCCC3)cc2)n1 ZINC000013805441 581092030 /nfs/dbraw/zinc/09/20/30/581092030.db2.gz BWRIUOMUWPGVPO-UHFFFAOYSA-N 1 0 288.416 3.209 1 0 CGAFRO CCC[NH+](CCC)[C@H]1CCc2ccc3c(c2C1)CC(=O)N3 ZINC000013741717 581094217 /nfs/dbraw/zinc/09/42/17/581094217.db2.gz BWVZSNTTXZIRLY-AWEZNQCLSA-N 1 0 286.419 3.161 1 0 CGAFRO c1ccc2ncc(-c3ccc4c(c3)C[NH2+]CCO4)cc2c1 ZINC000095586290 185012747 /nfs/dbraw/zinc/01/27/47/185012747.db2.gz KWZGXNKSYPETTH-UHFFFAOYSA-N 1 0 276.339 3.384 1 0 CGAFRO C[C@@H](O)C[NH+]1C[C@H]2c3ccccc3Nc3ccccc3[C@@H]2C1 ZINC000095585273 185012843 /nfs/dbraw/zinc/01/28/43/185012843.db2.gz YYQAYXMWMPNPOG-COXVUDFISA-N 1 0 294.398 3.307 1 0 CGAFRO C[C@H]1CCCC[N@@H+]1Cc1ccc(N2CCCC2=O)cc1 ZINC000095590551 185014456 /nfs/dbraw/zinc/01/44/56/185014456.db2.gz KQGXGHHNRQQELD-AWEZNQCLSA-N 1 0 272.392 3.188 1 0 CGAFRO O[C@H](C[C@H]1CCCC[NH2+]1)c1ccnc2c(Cl)cccc12 ZINC000169334924 188659268 /nfs/dbraw/zinc/65/92/68/188659268.db2.gz NVTHJRKVMATZDJ-IAQYHMDHSA-N 1 0 290.794 3.454 1 0 CGAFRO CCCCSc1cc(OC)c(C[C@@H](C)[NH3+])cc1OC ZINC000013641739 170571709 /nfs/dbraw/zinc/57/17/09/170571709.db2.gz GHEFZUSLOGYDQM-LLVKDONJSA-N 1 0 283.437 3.486 1 0 CGAFRO O[C@H](c1ccnc2c(Cl)cccc12)[C@H]1CCCC[NH2+]1 ZINC000027525389 171519351 /nfs/dbraw/zinc/51/93/51/171519351.db2.gz HCQBIDHITBJYIX-UKRRQHHQSA-N 1 0 276.767 3.064 1 0 CGAFRO CC(C)[NH2+][C@H](C)[C@@H](O)COc1ccc(Cl)c(Cl)c1 ZINC000028767508 171573740 /nfs/dbraw/zinc/57/37/40/171573740.db2.gz SNSQZHLHDOUPRV-RNCFNFMXSA-N 1 0 292.206 3.120 1 0 CGAFRO C[NH+](C)[C@@H]1CCc2[nH]c3c4cc[nH]c4ccc3c2C1 ZINC000029237080 171591266 /nfs/dbraw/zinc/59/12/66/171591266.db2.gz WBXJCGLXLAQNML-SNVBAGLBSA-N 1 0 253.349 3.068 1 0 CGAFRO O[C@@H]1CC2=C(CC=CC2)[C@@H]1CCC[NH+]1CCCCC1 ZINC000039219928 174166400 /nfs/dbraw/zinc/16/64/00/174166400.db2.gz IPXUZGBNXVITGO-DLBZAZTESA-N 1 0 261.409 3.280 1 0 CGAFRO Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(N)=[NH2+])cc1 ZINC000072175534 176334154 /nfs/dbraw/zinc/33/41/54/176334154.db2.gz ZZBZBISQLKMVIP-MRXNPFEDSA-N 1 0 278.359 3.040 1 0 CGAFRO CCC[NH+](CCC)[C@H]1Cc2cccc3c2N(C1)C(=O)OC3 ZINC000013452305 535327296 /nfs/dbraw/zinc/32/72/96/535327296.db2.gz JVXNCHSKAILTQZ-HNNXBMFYSA-N 1 0 288.391 3.190 1 0 CGAFRO c1ccc(C[NH2+]C[C@@H]2C[C@@]3(c4ccccc4)CCN2C3)cc1 ZINC000095586051 185011825 /nfs/dbraw/zinc/01/18/25/185011825.db2.gz ICUZBGCXKHNYLJ-PMACEKPBSA-N 1 0 292.426 3.192 1 0 CGAFRO COC(=O)[C@@H](c1ccc(C(C)(C)C)cc1)[C@@H]1CCCC[NH2+]1 ZINC000013747207 170587927 /nfs/dbraw/zinc/58/79/27/170587927.db2.gz RSOXCXUATQTTPO-HOTGVXAUSA-N 1 0 289.419 3.383 1 0 CGAFRO Cc1cnc(-c2ccc3[nH]cc(CC[NH+](C)C)c3c2)o1 ZINC000013827494 170601667 /nfs/dbraw/zinc/60/16/67/170601667.db2.gz PVDKAFLWERYGPI-UHFFFAOYSA-N 1 0 269.348 3.235 1 0 CGAFRO Cn1c2c(c3ccc4ncccc4c31)C[C@H]([NH+](C)C)CC2 ZINC000029237093 171591392 /nfs/dbraw/zinc/59/13/92/171591392.db2.gz NWKDXNYDMKLTKU-GFCCVEGCSA-N 1 0 279.387 3.145 1 0 CGAFRO C[NH2+]C/C=C(/c1ccc(Cl)cc1)c1cccnc1 ZINC000029318175 171593286 /nfs/dbraw/zinc/59/32/86/171593286.db2.gz IJBZBGVEDKSOHI-NVNXTCNLSA-N 1 0 258.752 3.386 1 0 CGAFRO Clc1cccc(Cl)c1[C@H]1CC2=[NH+]CCN2C1 ZINC000034087700 171830901 /nfs/dbraw/zinc/83/09/01/171830901.db2.gz PRETVOUWXGKUHW-QMMMGPOBSA-N 1 0 255.148 3.195 1 0 CGAFRO C[N@H+](Cc1ccco1)Cc1ccc(O)c2ncccc12 ZINC000036380692 172627347 /nfs/dbraw/zinc/62/73/47/172627347.db2.gz YNZLXDIXGHKZTO-UHFFFAOYSA-N 1 0 268.316 3.165 3 0 CGAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N1Cc2ccc(C(C)(C)C)cc2C1 ZINC000040401196 174253129 /nfs/dbraw/zinc/25/31/29/174253129.db2.gz MGEZDMVLBCQNTJ-LRDDRELGSA-N 1 0 288.435 3.200 1 0 CGAFRO C[NH2+]CC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1 ZINC000071296182 176112144 /nfs/dbraw/zinc/11/21/44/176112144.db2.gz UZWYTWLBCCZCKK-GOSISDBHSA-N 1 0 297.398 3.303 1 0 CGAFRO Cc1nccnc1CC1=C(CC[NH+](C)C)Cc2ccccc21 ZINC000049115220 527452087 /nfs/dbraw/zinc/45/20/87/527452087.db2.gz LLKGAHXEIBHUNC-UHFFFAOYSA-N 1 0 293.414 3.289 1 0 CGAFRO C[C@H](O)C[NH+]1C[C@H]2c3ccccc3Nc3ccccc3[C@@H]2C1 ZINC000095585272 185011729 /nfs/dbraw/zinc/01/17/29/185011729.db2.gz YYQAYXMWMPNPOG-JQFCIGGWSA-N 1 0 294.398 3.307 1 0 CGAFRO C[NH2+]CCN(C)C1c2ccccc2CCc2ccccc21 ZINC000095793260 185027839 /nfs/dbraw/zinc/02/78/39/185027839.db2.gz QWJQFIFUXVVHOA-UHFFFAOYSA-N 1 0 280.415 3.026 1 0 CGAFRO CCC(=O)C[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)[N@@H+]1C ZINC000085870167 179192475 /nfs/dbraw/zinc/19/24/75/179192475.db2.gz VFMQEDIHEJZHAD-BQFCYCMXSA-N 1 0 289.419 3.332 1 0 CGAFRO CC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@H+]2C ZINC000136551447 187882582 /nfs/dbraw/zinc/88/25/82/187882582.db2.gz IYPQGOIPSVXEBK-YLFCFFPRSA-N 1 0 257.377 3.150 1 0 CGAFRO Cc1ccccc1CN1CC[NH+](C[C@H]2C[C@H]3C=C[C@@H]2C3)CC1 ZINC000169294752 372628052 /nfs/dbraw/zinc/62/80/52/372628052.db2.gz DPCQQPCWHPGDFM-NLWGTHIKSA-N 1 0 296.458 3.325 1 0 CGAFRO C[NH+](C)C[C@@H](O)[C@@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000001842829 169759106 /nfs/dbraw/zinc/75/91/06/169759106.db2.gz YXOXPPZXGQCEEG-SJORKVTESA-N 1 0 289.806 3.394 1 0 CGAFRO O[C@H]1C2CC[NH+](CC2)[C@@H]1CCCc1ccc(Cl)cc1 ZINC000026382263 171481329 /nfs/dbraw/zinc/48/13/29/171481329.db2.gz WIZGFZDQYMIPHA-CVEARBPZSA-N 1 0 279.811 3.118 1 0 CGAFRO C[NH+](C)CCc1c[nH]c(-c2cccc(C(F)(F)F)c2)n1 ZINC000026575952 171493080 /nfs/dbraw/zinc/49/30/80/171493080.db2.gz GOHPIKDATUAMSC-UHFFFAOYSA-N 1 0 283.297 3.200 1 0 CGAFRO c1ccc(CC[NH2+]C23C[C@H]4CC(C[C@H](C4)C2)O3)cc1 ZINC000040394517 174252862 /nfs/dbraw/zinc/25/28/62/174252862.db2.gz LQFQRQZRFYWYCH-RYTJFDOTSA-N 1 0 257.377 3.124 1 0 CGAFRO Oc1cc2c(cc1Cl)CC[NH2+][C@H]2Cc1ccccc1 ZINC000045288334 175353990 /nfs/dbraw/zinc/35/39/90/175353990.db2.gz SQICKVBXLWYACA-HNNXBMFYSA-N 1 0 273.763 3.475 1 0 CGAFRO Cc1cc(N)nc2ccc(-c3ccc(C[NH3+])cc3)cc12 ZINC000045324838 175359596 /nfs/dbraw/zinc/35/95/96/175359596.db2.gz ARYTUQLAWYKNLJ-UHFFFAOYSA-N 1 0 263.344 3.251 1 0 CGAFRO CC[n+]1ccc2c(c1)[nH]c1ccc(Br)cc12 ZINC000045364043 175362483 /nfs/dbraw/zinc/36/24/83/175362483.db2.gz NQQHSYVCFKRGCS-UHFFFAOYSA-O 1 0 276.157 3.391 1 0 CGAFRO c1ccc(CC[n+]2ccc3ccc4c(c3c2)OCO4)cc1 ZINC000072105188 176316163 /nfs/dbraw/zinc/31/61/63/176316163.db2.gz WVUJVFKRRWSJLL-UHFFFAOYSA-N 1 0 278.331 3.099 1 0 CGAFRO COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)[N@H+](C)CC3 ZINC000001567791 274140713 /nfs/dbraw/zinc/14/07/13/274140713.db2.gz DZUOQMBJJSBONO-AWEZNQCLSA-N 1 0 281.355 3.153 1 0 CGAFRO C[C@H](O)C[N@H+]1C[C@H]2c3ccccc3Nc3ccccc3[C@H]2C1 ZINC000095585270 185013245 /nfs/dbraw/zinc/01/32/45/185013245.db2.gz YYQAYXMWMPNPOG-RRQGHBQHSA-N 1 0 294.398 3.307 1 0 CGAFRO COc1ccccc1O[C@H](c1ccccc1)[C@@H]1CC[NH2+]C1 ZINC000095592297 185013688 /nfs/dbraw/zinc/01/36/88/185013688.db2.gz WDFMVSDPRALOJK-CRAIPNDOSA-N 1 0 283.371 3.425 1 0 CGAFRO COC[C@@H](c1cccc(Cl)c1)C1CC[NH2+]CC1 ZINC000096914808 185129464 /nfs/dbraw/zinc/12/94/64/185129464.db2.gz CVZSPCRLZUDYPH-CQSZACIVSA-N 1 0 253.773 3.070 1 0 CGAFRO COc1cc2c(cc1OC)[C@H]1CCC[N@@H+]1C(C)(C)C2 ZINC000020807631 171273166 /nfs/dbraw/zinc/27/31/66/171273166.db2.gz IZVBCHIGADVWGP-CYBMUJFWSA-N 1 0 261.365 3.175 1 0 CGAFRO c1[nH]c2cccc3c2c1C[C@H]1[NH2+]Cc2ccccc2[C@@H]31 ZINC000026834155 171500335 /nfs/dbraw/zinc/50/03/35/171500335.db2.gz QJLYNIKEQOTHRK-AEFFLSMTSA-N 1 0 260.340 3.328 1 0 CGAFRO Cc1cccc(C2([NH+](C)C)CCC3(CC2)OCCO3)c1 ZINC000027425276 171517148 /nfs/dbraw/zinc/51/71/48/171517148.db2.gz DXOHDYBJRLARSL-UHFFFAOYSA-N 1 0 275.392 3.069 1 0 CGAFRO Nc1ccc([C@H]2c3ccccc3[C@@H]3[NH2+]CCC[C@@H]32)cc1 ZINC000027883785 171536454 /nfs/dbraw/zinc/53/64/54/171536454.db2.gz WRODVCIVODHZFB-SQNIBIBYSA-N 1 0 264.372 3.455 1 0 CGAFRO CC[C@H](C)CCN1C(N(C)C)=[NH+]C[C@@H]1Cc1ccccc1 ZINC000036386721 172628844 /nfs/dbraw/zinc/62/88/44/172628844.db2.gz VYGJAGXQFONIPZ-RDJZCZTQSA-N 1 0 287.451 3.267 3 0 CGAFRO Cc1c2ccccc2n2c1[C@@H]1[NH2+]CCN(C(C)C)[C@@H]1CC2 ZINC000040488806 174290385 /nfs/dbraw/zinc/29/03/85/174290385.db2.gz QCZANTLREKLBPK-IAGOWNOFSA-N 1 0 283.419 3.077 1 0 CGAFRO Fc1ccc(-c2cncc(Nc3cc[nH+]cc3)n2)cc1 ZINC000045202078 175327115 /nfs/dbraw/zinc/32/71/15/175327115.db2.gz ZYLVBKKMBAFKPC-UHFFFAOYSA-N 1 0 266.279 3.421 1 0 CGAFRO CCC(=O)OCC/C=C/C=C\C1=[NH+][C@@H](C)C=CC=C1 ZINC000014614594 571715879 /nfs/dbraw/zinc/71/58/79/571715879.db2.gz AWLYBJONQDYQAK-ZPYHPCNASA-N 1 0 259.349 3.398 1 0 endogenous,in-man CGAFRO COc1cc2c3c(c1)-c1ccccc1C[C@@H]3[N@H+](C)CC2 ZINC000095595935 185014910 /nfs/dbraw/zinc/01/49/10/185014910.db2.gz UVNXQKRQDGRTSE-KRWDZBQOSA-N 1 0 265.356 3.447 1 0 CGAFRO CC(C)n1cnc2c1nc(Cl)nc2Nc1cc[nH+]cc1 ZINC000095596609 185015188 /nfs/dbraw/zinc/01/51/88/185015188.db2.gz XHQWRFBWWQYEAZ-UHFFFAOYSA-N 1 0 288.742 3.199 1 0 CGAFRO [NH3+]C[C@H]1C[C@@H]1c1ccccc1OCc1ccccc1 ZINC000084604284 178902788 /nfs/dbraw/zinc/90/27/88/178902788.db2.gz OJTBSCPIXUGRQY-ZBFHGGJFSA-N 1 0 253.345 3.328 1 0 CGAFRO Cc1ccn2c(c1)nc(-c1ccccc1O)c2C[NH+](C)C ZINC000103214664 185816800 /nfs/dbraw/zinc/81/68/00/185816800.db2.gz OLPLHKPOXOUIIO-UHFFFAOYSA-N 1 0 281.359 3.077 1 0 CGAFRO Cc1cc(Oc2ccccc2C)nc([C@H]2CCC[NH2+]2)n1 ZINC000257302429 190030262 /nfs/dbraw/zinc/03/02/62/190030262.db2.gz SCXUQNWZPRGYPE-CYBMUJFWSA-N 1 0 269.348 3.310 1 0 CGAFRO [NH2+]=c1c2c(n(Cc3ccccc3)c3c1CCCC3)CCC2 ZINC000005003439 170053828 /nfs/dbraw/zinc/05/38/28/170053828.db2.gz VPZZXUHEZBSFJE-UHFFFAOYSA-N 1 0 278.399 3.383 1 0 CGAFRO C[NH+](C)C[C@H]1CCCC[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000005524392 170108125 /nfs/dbraw/zinc/10/81/25/170108125.db2.gz WEFSAWMOULABAO-JGJWRRPTSA-N 1 0 287.403 3.363 3 0 CGAFRO CC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CC[N@@H+]2C ZINC000005954585 170162069 /nfs/dbraw/zinc/16/20/69/170162069.db2.gz JYRBQCWXZNDERM-XIRDDKMYSA-N 1 0 259.393 3.326 1 0 CGAFRO C[N@@H+]1CCc2cccc3c2[C@@H]1Cc1c(O)cccc1-3 ZINC000005966966 170163968 /nfs/dbraw/zinc/16/39/68/170163968.db2.gz DHEGCVSPEQBWJL-HNNXBMFYSA-N 1 0 251.329 3.144 1 0 CGAFRO O[C@@H]1CCC[N@@H+](C2(c3cccs3)CCCCC2)C1 ZINC000006010174 170168705 /nfs/dbraw/zinc/16/87/05/170168705.db2.gz QXNSHQCUSSUWAK-CYBMUJFWSA-N 1 0 265.422 3.364 1 0 CGAFRO Clc1cccc(-c2cncc(O[C@@H]3CC[NH2+]C3)c2)c1 ZINC000026006102 171470269 /nfs/dbraw/zinc/47/02/69/171470269.db2.gz WYVKGTMVRMKRMJ-CQSZACIVSA-N 1 0 274.751 3.143 1 0 CGAFRO Cc1cc2c3ccccc3n3c2c(n1)CC[NH2+][C@@H]3C ZINC000043063576 174961473 /nfs/dbraw/zinc/96/14/73/174961473.db2.gz ZDRMIRKEMZHLHE-NSHDSACASA-N 1 0 251.333 3.162 1 0 CGAFRO CC[C@@H](C)CCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO ZINC000014419901 560221268 /nfs/dbraw/zinc/22/12/68/560221268.db2.gz NJVGCHGRFMZTKV-UQEGLEONSA-N 1 0 285.472 3.390 1 0 in-vitro CGAFRO FC(F)(F)c1cncc(C2=C[C@@H]3C[NH2+]C[C@H](C2)C3)c1 ZINC000095576451 185011002 /nfs/dbraw/zinc/01/10/02/185011002.db2.gz DNTSAGFCYYBUKZ-ZJUUUORDSA-N 1 0 268.282 3.113 1 0 CGAFRO Cc1nn(C)c(NC(=O)Cc2ccc(Cl)cc2)c1[N+]#N ZINC000095577163 185011437 /nfs/dbraw/zinc/01/14/37/185011437.db2.gz QXMVSEHRSFWVQY-UHFFFAOYSA-O 1 0 290.734 3.048 1 0 CGAFRO Cc1[nH]c2ccc(F)cc2c1SC1CC[NH2+]CC1 ZINC000000018495 169506809 /nfs/dbraw/zinc/50/68/09/169506809.db2.gz PLXIUEFEICUFEZ-UHFFFAOYSA-N 1 0 264.369 3.460 1 0 CGAFRO c1ccc(COc2ccc3[nH]c4c(c3c2)CC[NH2+]C4)cc1 ZINC000028820151 171576112 /nfs/dbraw/zinc/57/61/12/171576112.db2.gz LQJKPRSCECKPMY-UHFFFAOYSA-N 1 0 278.355 3.393 1 0 CGAFRO Cc1oc(-c2ccccc2)nc1CC[NH+]1CCCC1 ZINC000029130575 171587867 /nfs/dbraw/zinc/58/78/67/171587867.db2.gz QQTGDEXCYFYOAV-UHFFFAOYSA-N 1 0 256.349 3.288 1 0 CGAFRO C=Cc1c2[nH]c3ccccc3c2c(OC)c[n+]1CC ZINC000029406796 171597207 /nfs/dbraw/zinc/59/72/07/171597207.db2.gz KISFCPAMIRSDBE-UHFFFAOYSA-O 1 0 253.325 3.280 1 0 CGAFRO C[NH+](C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1 ZINC000038277463 174139001 /nfs/dbraw/zinc/13/90/01/174139001.db2.gz YVEWHDHDFNFTCD-UHFFFAOYSA-N 1 0 297.377 3.120 1 0 CGAFRO Clc1ccc([C@@H](C2COCOC2)[NH+]2CCCCC2)cc1 ZINC000039215602 174166423 /nfs/dbraw/zinc/16/64/23/174166423.db2.gz WUPDMEULJDOPJW-INIZCTEOSA-N 1 0 295.810 3.488 1 0 CGAFRO COc1ccc2c(c1)OC[C@@H]1C[N@@H+](Cc3ccccc3)C[C@@H]21 ZINC000040434732 174261056 /nfs/dbraw/zinc/26/10/56/174261056.db2.gz PWFWFOUAVPITTG-MAUKXSAKSA-N 1 0 295.382 3.303 1 0 CGAFRO COc1cccc2c1CCC[C@H]2CCC[NH+]1CCOCC1 ZINC000045315263 175358434 /nfs/dbraw/zinc/35/84/34/175358434.db2.gz VLLKWRAEZLDJEF-HNNXBMFYSA-N 1 0 289.419 3.228 1 0 CGAFRO COc1cc(F)ccc1-c1cncc(C[NH2+]C(C)C)c1 ZINC000071331869 176125027 /nfs/dbraw/zinc/12/50/27/176125027.db2.gz GVQRMCLPLPTJNW-UHFFFAOYSA-N 1 0 274.339 3.394 1 0 CGAFRO COc1cccc(C[NH+]2C3CC4CC(C3)CC2C4)c1 ZINC000072105909 176316288 /nfs/dbraw/zinc/31/62/88/176316288.db2.gz IYHCOZIMQJDRED-UHFFFAOYSA-N 1 0 257.377 3.458 1 0 CGAFRO c1ccc(C(CNC2=[NH+]CCCCN2)c2ccccc2)cc1 ZINC000000012993 636947352 /nfs/dbraw/zinc/94/73/52/636947352.db2.gz UJIZDGHGYZBRMV-UHFFFAOYSA-N 1 0 293.414 3.148 1 0 CGAFRO CCCC[N@@H+]1CCC[C@@H]1C(=O)Nc1ccccc1CC ZINC000096927320 185131426 /nfs/dbraw/zinc/13/14/26/185131426.db2.gz OUHXNGGSADPDMH-MRXNPFEDSA-N 1 0 274.408 3.452 1 0 CGAFRO COc1cc(N[C@@H](C)CCC[NH3+])c2nc(C)ccc2c1F ZINC000084732655 178922737 /nfs/dbraw/zinc/92/27/37/178922737.db2.gz XFTQQBFGDLZWPF-JTQLQIEISA-N 1 0 291.370 3.230 1 0 CGAFRO CN(C)CC[NH2+][C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2 ZINC000027707065 171529396 /nfs/dbraw/zinc/52/93/96/171529396.db2.gz NCRPMUXCTIJTQL-HFTRVMKXSA-N 1 0 270.420 3.020 1 0 CGAFRO CC(C)[NH2+][C@H](C)[C@H](O)COc1ccc(Cl)c(Cl)c1 ZINC000028767511 171573762 /nfs/dbraw/zinc/57/37/62/171573762.db2.gz SNSQZHLHDOUPRV-NOZJJQNGSA-N 1 0 292.206 3.120 1 0 CGAFRO Fc1ccc2c(c1)[C@@H]1C[N@@H+](Cc3ccccc3)C[C@@H]1CO2 ZINC000040677035 174373893 /nfs/dbraw/zinc/37/38/93/174373893.db2.gz GSWFHQKRRUUVKI-RHSMWYFYSA-N 1 0 283.346 3.434 1 0 CGAFRO CC[NH2+]C[C@@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040864856 174426365 /nfs/dbraw/zinc/42/63/65/174426365.db2.gz FHGGWRRIFBYBAE-OALUTQOASA-N 1 0 297.398 3.012 1 0 CGAFRO [NH3+]CCC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1 ZINC000071295439 176112161 /nfs/dbraw/zinc/11/21/61/176112161.db2.gz BDXMJDLZWRKGJF-GOSISDBHSA-N 1 0 297.398 3.432 1 0 CGAFRO CCC[NH+](CCC)[C@@H]1Cc2cc3nc(N)sc3cc2C1 ZINC000013813258 581094292 /nfs/dbraw/zinc/09/42/92/581094292.db2.gz REAPOTFJKWYQFW-CYBMUJFWSA-N 1 0 289.448 3.468 1 0 CGAFRO COC[C@@H](c1ccc(Cl)cc1)C1CC[NH2+]CC1 ZINC000096914810 185129460 /nfs/dbraw/zinc/12/94/60/185129460.db2.gz QDGNXKUDWVSTPT-AWEZNQCLSA-N 1 0 253.773 3.070 1 0 CGAFRO CCCC[N@@H+]1CCC[C@H]1C(=O)Nc1ccccc1C ZINC000096927499 185131398 /nfs/dbraw/zinc/13/13/98/185131398.db2.gz NWSIBAAZTRKSQG-HNNXBMFYSA-N 1 0 260.381 3.198 1 0 CGAFRO CCc1ccc2cc(OC)cc(N[C@@H](C)CCC[NH3+])c2n1 ZINC000138191138 187902820 /nfs/dbraw/zinc/90/28/20/187902820.db2.gz RNNAPQMTHCSRHP-LBPRGKRZSA-N 1 0 287.407 3.345 1 0 CGAFRO CCC[NH+]1CCC(c2ccc(N3CCOCC3)cc2)CC1 ZINC000084652115 135033901 /nfs/dbraw/zinc/03/39/01/135033901.db2.gz LAHIGVMDLHPFHD-UHFFFAOYSA-N 1 0 288.435 3.113 1 0 CGAFRO O=c1o[nH]c(-c2ccccc2)c1C1=[NH+]CCCCC1 ZINC000006566833 170214137 /nfs/dbraw/zinc/21/41/37/170214137.db2.gz GUOLMYZDVYSATB-UHFFFAOYSA-N 1 0 256.305 3.410 1 0 CGAFRO CC[C@H]1CCC[N@@H+]1Cn1cnc2c3ccccc3nc-2c1O ZINC000008578609 170341535 /nfs/dbraw/zinc/34/15/35/170341535.db2.gz ALJXYQNISKDYBT-LBPRGKRZSA-N 1 0 296.374 3.074 1 0 CGAFRO C/C=C\c1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OC)[N@H+]3C)cc1 ZINC000027325417 171513636 /nfs/dbraw/zinc/51/36/36/171513636.db2.gz DCMSQGZJUOFZNO-TULIJAJESA-N 1 0 299.414 3.459 1 0 CGAFRO Brc1ccc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cc1 ZINC000027421298 171516969 /nfs/dbraw/zinc/51/69/69/171516969.db2.gz WMIXHXVCKLOTNW-UTUOFQBUSA-N 1 0 252.155 3.057 1 0 CGAFRO C[NH+]1CCC([C@@H](O)c2cc3cc(Cl)ccc3[nH]2)CC1 ZINC000028390858 171557761 /nfs/dbraw/zinc/55/77/61/171557761.db2.gz SUTGXNOYPAKZBG-OAHLLOKOSA-N 1 0 278.783 3.197 1 0 CGAFRO Oc1c(F)cccc1C[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000028889453 171580048 /nfs/dbraw/zinc/58/00/48/171580048.db2.gz NDFDVDHMWQFTIH-MRXNPFEDSA-N 1 0 296.345 3.442 1 0 CGAFRO Cc1cc(N)nc2ccc(-c3ccc(CC[NH3+])cc3)cc12 ZINC000045230273 175334437 /nfs/dbraw/zinc/33/44/37/175334437.db2.gz SBYBFMBBWMNPOB-UHFFFAOYSA-N 1 0 277.371 3.294 1 0 CGAFRO COc1ccc2c(c1)C(=O)C(c1ccc(C)c(C)c1)[N+]2=O ZINC000045245980 175336274 /nfs/dbraw/zinc/33/62/74/175336274.db2.gz INCHGXVQRKMETG-UHFFFAOYSA-N 1 0 281.311 3.139 1 0 CGAFRO CCCCOc1ccc([C@H]2C[NH2+]CCS2)cc1 ZINC000045357823 175362125 /nfs/dbraw/zinc/36/21/25/175362125.db2.gz SHHIIRIFRIVAFS-CQSZACIVSA-N 1 0 251.395 3.243 1 0 in-vivo CGAFRO CCCCCCC(=O)Nc1ccc2[nH]c(N)[nH+]c2c1 ZINC000045357218 175362162 /nfs/dbraw/zinc/36/21/62/175362162.db2.gz LIAYQOPRAMBWGP-UHFFFAOYSA-N 1 0 260.341 3.054 1 0 CGAFRO C[NH2+]C1CCN(c2ncnc3c4ccccc4sc32)CC1 ZINC000073168741 136482193 /nfs/dbraw/zinc/48/21/93/136482193.db2.gz VVGNXEDJZRVLJV-UHFFFAOYSA-N 1 0 298.415 3.033 1 0 CGAFRO CCc1ccc2cc(OC)cc(N[C@H](C)CCC[NH3+])c2n1 ZINC000138191248 187903207 /nfs/dbraw/zinc/90/32/07/187903207.db2.gz RNNAPQMTHCSRHP-GFCCVEGCSA-N 1 0 287.407 3.345 1 0 CGAFRO Fc1ccccc1N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000004333460 368543109 /nfs/dbraw/zinc/54/31/09/368543109.db2.gz FIMZBUXFQJJCLW-OWCLPIDISA-N 1 0 286.394 3.160 1 0 CGAFRO Cc1ccccc1CN1CC[NH+](C[C@@H]2C[C@H]3C=C[C@@H]2C3)CC1 ZINC000169294751 372627013 /nfs/dbraw/zinc/62/70/13/372627013.db2.gz DPCQQPCWHPGDFM-NSHGMRRFSA-N 1 0 296.458 3.325 1 0 CGAFRO C[C@H]1C[C@@H](OC[C@@H](O)C[N@@H+]2CCCC[C@@H]2C)CC(C)(C)C1 ZINC000006052781 170172606 /nfs/dbraw/zinc/17/26/06/170172606.db2.gz LCFNNCZGMKGIEF-LUKYLMHMSA-N 1 0 297.483 3.453 1 0 CGAFRO FC(F)(F)c1cccc(-c2nc(CC[NH2+]C3CC3)c[nH]2)c1 ZINC000026575228 171492586 /nfs/dbraw/zinc/49/25/86/171492586.db2.gz CIXJCCIPLDBDFN-UHFFFAOYSA-N 1 0 295.308 3.390 1 0 CGAFRO COc1cc2c(cc1O)C[N@H+](CC1CCCCC1)CC2 ZINC000040379453 174250415 /nfs/dbraw/zinc/25/04/15/174250415.db2.gz DJRPQPQDNOCDOJ-UHFFFAOYSA-N 1 0 275.392 3.339 1 0 CGAFRO CC[NH2+]C[C@@]1(O)Cc2ccccc2[C@H]1Oc1ccccc1C ZINC000040864862 174426185 /nfs/dbraw/zinc/42/61/85/174426185.db2.gz FHGGWRRIFBYBAE-MOPGFXCFSA-N 1 0 297.398 3.012 1 0 CGAFRO C[NH2+]C[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C ZINC000040977196 174444950 /nfs/dbraw/zinc/44/49/50/174444950.db2.gz FHNHVNKWEHYJDJ-ZWKOTPCHSA-N 1 0 283.371 3.233 1 0 CGAFRO CC(=O)Nc1ccc(C[C@@H]2Cc3ccccc3[C@H]2[NH3+])cc1 ZINC000045355843 175362230 /nfs/dbraw/zinc/36/22/30/175362230.db2.gz DABDOSUSRIKRCF-QAPCUYQASA-N 1 0 280.371 3.060 1 0 CGAFRO C[N@H+](Cc1ccccc1)Cc1cc(=O)oc2ccccc12 ZINC000072136689 176322266 /nfs/dbraw/zinc/32/22/66/176322266.db2.gz IHQCJCALZYMEJH-UHFFFAOYSA-N 1 0 279.339 3.425 3 0 CGAFRO Cc1cncc(CC2=C(CC[NH+](C)C)Cc3ccccc32)n1 ZINC000049126005 526183994 /nfs/dbraw/zinc/18/39/94/526183994.db2.gz IVVSQFRLZUQKBC-UHFFFAOYSA-N 1 0 293.414 3.289 1 0 CGAFRO CC(=O)O[C@H]1CC[NH2+][C@H](/C=C/C=C/c2ccccc2)[C@H]1C ZINC000085549552 179093230 /nfs/dbraw/zinc/09/32/30/179093230.db2.gz SUEACSZSOBUHPC-KONHDAEISA-N 1 0 285.387 3.186 1 0 CGAFRO Cc1cc(Oc2ccccc2C)nc([C@@H]2CCC[NH2+]2)n1 ZINC000257302430 190030773 /nfs/dbraw/zinc/03/07/73/190030773.db2.gz SCXUQNWZPRGYPE-ZDUSSCGKSA-N 1 0 269.348 3.310 1 0 CGAFRO CC[C@H](CCC[NH3+])Nc1cc(OC)cc2cccnc21 ZINC000005500015 170105009 /nfs/dbraw/zinc/10/50/09/170105009.db2.gz ZHIKCQDQMARFBP-CYBMUJFWSA-N 1 0 273.380 3.173 1 0 CGAFRO Cc1n[nH]c(CCC[N@@H+]2CCC[C@@H]2c2nccs2)c1C ZINC000020167446 171040398 /nfs/dbraw/zinc/04/03/98/171040398.db2.gz FZLAUUIEPQQJEU-CQSZACIVSA-N 1 0 290.436 3.253 1 0 CGAFRO CCc1cc2c(ccc3c(CC)nn(C[C@H](C)[NH3+])c23)o1 ZINC000029125318 171586805 /nfs/dbraw/zinc/58/68/05/171586805.db2.gz DYDWRYJEXGVLEJ-JTQLQIEISA-N 1 0 271.364 3.255 1 0 CGAFRO COc1ccccc1C[NH2+]C12C[C@H]3CC1C[C@@H](C2)C3 ZINC000040864844 174426568 /nfs/dbraw/zinc/42/65/68/174426568.db2.gz CQNXMFUKQMAKBP-IHXNAJNRSA-N 1 0 257.377 3.364 1 0 CGAFRO O=C1c2ccc(Cl)cc2[N+](=O)C1c1ccsc1 ZINC000045300962 175355207 /nfs/dbraw/zinc/35/52/07/175355207.db2.gz JLKQTDLZMOBJIY-UHFFFAOYSA-N 1 0 263.705 3.229 1 0 CGAFRO C[NH+](C)C12C[C@H]3CC(C)(C[C@@H](C1)c1ccccc13)O2 ZINC000045387540 175372840 /nfs/dbraw/zinc/37/28/40/175372840.db2.gz FBJACDPMRYNJHU-ZPVISIIKSA-N 1 0 257.377 3.488 1 0 CGAFRO COc1cccc(Cn2c3ccccc3nc2C(C)(C)[NH3+])c1 ZINC000072119737 176319619 /nfs/dbraw/zinc/31/96/19/176319619.db2.gz MUMFXVWZWDQJIC-UHFFFAOYSA-N 1 0 295.386 3.287 1 0 CGAFRO O[C@@H]1CC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C1 ZINC000006117796 560205291 /nfs/dbraw/zinc/20/52/91/560205291.db2.gz YZHQOLWNBFSHQZ-FLTUCWPJSA-N 1 0 296.414 3.248 1 0 in-vitro CGAFRO COc1c(O)cc2c3c1-c1ccccc1C[C@@H]3[N@@H+](C)CC2 ZINC000013481244 571702314 /nfs/dbraw/zinc/70/23/14/571702314.db2.gz AKXOIHNFHOEPHN-AWEZNQCLSA-N 1 0 281.355 3.153 1 0 endogenous,in-man CGAFRO CC(C)(C)[C@]1(c2ccccc2)OCC[C@H](CC[NH3+])O1 ZINC000095556953 185009326 /nfs/dbraw/zinc/00/93/26/185009326.db2.gz HHFKLNKMUCZEAE-GOEBONIOSA-N 1 0 263.381 3.040 1 0 CGAFRO COc1cccc2c1C[N@H+](C)C[C@@H]2c1ccccc1 ZINC000095562988 185009761 /nfs/dbraw/zinc/00/97/61/185009761.db2.gz OBCHZURPAABPDI-OAHLLOKOSA-N 1 0 253.345 3.273 1 0 CGAFRO COc1cccc(-c2cccc([C@]3(C)NC(=[NH2+])CCO3)c2)c1 ZINC000096906014 185127927 /nfs/dbraw/zinc/12/79/27/185127927.db2.gz KQMBMKYLPGWKDZ-GOSISDBHSA-N 1 0 296.370 3.312 1 0 CGAFRO CC(C)[NH2+][C@H]1CCCC[C@H]2c3cc(F)ccc3[C@@]21O ZINC000005732719 170135122 /nfs/dbraw/zinc/13/51/22/170135122.db2.gz FQKFYRWPXCPIIY-BPUTZDHNSA-N 1 0 263.356 3.051 1 0 CGAFRO Fc1ncc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)cc1-c1ccccc1 ZINC000013470168 170552808 /nfs/dbraw/zinc/55/28/08/170552808.db2.gz VJEHPMOIYSUGSJ-YCPHGPKFSA-N 1 0 268.335 3.496 1 0 CGAFRO [NH2+]=C1N[C@H](c2ccc(Cl)cc2)Cc2ccccc21 ZINC000025976345 171469282 /nfs/dbraw/zinc/46/92/82/171469282.db2.gz OCUUMDCHFDZDDK-AWEZNQCLSA-N 1 0 256.736 3.343 1 0 CGAFRO C[C@@H]([NH2+]C(C)(C)C)[C@H](O)COc1cccc2sccc21 ZINC000028768295 171574254 /nfs/dbraw/zinc/57/42/54/171574254.db2.gz SMQLZQXKUVTTSE-DGCLKSJQSA-N 1 0 293.432 3.418 1 0 CGAFRO c1ccc(COc2ccc3c(c2)[C@@H]2CC[NH2+]C[C@@H]2N3)cc1 ZINC000028820156 171576158 /nfs/dbraw/zinc/57/61/58/171576158.db2.gz ARNYMYNELRCYNP-YJBOKZPZSA-N 1 0 280.371 3.137 1 0 CGAFRO C[NH2+]CC[C@H](c1ccccc1)n1c2ccccc2sc1=O ZINC000034986466 171914700 /nfs/dbraw/zinc/91/47/00/171914700.db2.gz GBPYXOBRYGPNKY-CQSZACIVSA-N 1 0 298.411 3.262 1 0 CGAFRO CN(C)C1=[NH+]C[C@H](Cc2ccccc2)N1CC1CCCC1 ZINC000036386725 172628749 /nfs/dbraw/zinc/62/87/49/172628749.db2.gz OHBYPUQSUHZOCQ-KRWDZBQOSA-N 1 0 285.435 3.021 3 0 CGAFRO CC(=O)Nc1ccc2nc(C(C)(C)CC[NH+](C)C)ccc2c1 ZINC000043014584 174941600 /nfs/dbraw/zinc/94/16/00/174941600.db2.gz RAASURWNIBWDKO-UHFFFAOYSA-N 1 0 299.418 3.423 1 0 CGAFRO Oc1ccc(-c2nc(C[NH+]3CCCCCC3)co2)cc1 ZINC000072184523 176335266 /nfs/dbraw/zinc/33/52/66/176335266.db2.gz RRSWAWCCNMZODW-UHFFFAOYSA-N 1 0 272.348 3.423 1 0 CGAFRO CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000000289782 279995499 /nfs/dbraw/zinc/99/54/99/279995499.db2.gz URMJPEDTGXJUMD-VGWMRTNUSA-N 1 0 285.472 3.213 1 0 CGAFRO c1cc2cc(N3CC[NH2+]C[C@H]3Cc3ccccc3)ccc2[nH]1 ZINC000053314229 526449066 /nfs/dbraw/zinc/44/90/66/526449066.db2.gz KOPIUBJLSUXFHC-GOSISDBHSA-N 1 0 291.398 3.189 1 0 CGAFRO NC(=[NH2+])SCc1ccc(C(=O)c2ccccc2)cc1 ZINC000058581433 526818189 /nfs/dbraw/zinc/81/81/89/526818189.db2.gz SVKALEULVGJOHK-UHFFFAOYSA-N 1 0 270.357 3.044 1 0 CGAFRO C=Cc1ccc2cc(OC)cc(N[C@@H](C)CCC[NH3+])c2n1 ZINC000138185360 187903323 /nfs/dbraw/zinc/90/33/23/187903323.db2.gz RHKOKCUKYASIMW-LBPRGKRZSA-N 1 0 285.391 3.426 1 0 CGAFRO CC1(C)C[C@@H](O)[C@@H](CC[C@@H](O)c2ccccc2)C(C)(C)[NH2+]1 ZINC000013147514 170536824 /nfs/dbraw/zinc/53/68/24/170536824.db2.gz KDSIPMRCCBLUKQ-BZUAXINKSA-N 1 0 291.435 3.028 1 0 CGAFRO Clc1ncc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cc1Br ZINC000013491718 170556099 /nfs/dbraw/zinc/55/60/99/170556099.db2.gz SWSZAZYKMMORJZ-QXFUBDJGSA-N 1 0 287.588 3.105 1 0 CGAFRO CCC[C@@H](C)n1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142563 174134535 /nfs/dbraw/zinc/13/45/35/174134535.db2.gz WNSXGRMEORHQJQ-CQSZACIVSA-N 1 0 286.423 3.149 1 0 CGAFRO O=C(c1ccc2ccccc2c1)N(C1CCC1)[C@@H]1CC[NH2+]C1 ZINC000045261735 175337334 /nfs/dbraw/zinc/33/73/34/175337334.db2.gz IMHRUEORWKDPGA-GOSISDBHSA-N 1 0 294.398 3.196 1 0 CGAFRO COc1ccc(C[C@@H]2Cc3ccccc3[C@H]2[NH3+])cc1 ZINC000045355827 175362179 /nfs/dbraw/zinc/36/21/79/175362179.db2.gz DNRDNVNRBCTZOW-PBHICJAKSA-N 1 0 253.345 3.110 1 0 CGAFRO COCO[C@@H](c1ccccc1)[C@@H](C[NH3+])c1ccccc1 ZINC000073223894 176462668 /nfs/dbraw/zinc/46/26/68/176462668.db2.gz XNTPDGPNLLYSDT-IRXDYDNUSA-N 1 0 271.360 3.091 1 0 CGAFRO COc1cccc2c1C[N@H+](C)C[C@H]2c1ccccc1 ZINC000095562987 185008804 /nfs/dbraw/zinc/00/88/04/185008804.db2.gz OBCHZURPAABPDI-HNNXBMFYSA-N 1 0 253.345 3.273 1 0 CGAFRO C[NH2+]Cc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1 ZINC000095921289 185031923 /nfs/dbraw/zinc/03/19/23/185031923.db2.gz UEPOHWWKVBWCFV-UHFFFAOYSA-N 1 0 296.349 3.008 1 0 in-vitro CGAFRO C[NH+](C)CCC(=O)N1c2ccccc2CCc2ccccc21 ZINC000003632644 169904999 /nfs/dbraw/zinc/90/49/99/169904999.db2.gz MLUPYKODOKSLBI-UHFFFAOYSA-N 1 0 294.398 3.402 1 0 CGAFRO CCOc1ccc(Cc2ccc(NC3=[NH+]CCN3)cc2)cc1 ZINC000026001939 171469959 /nfs/dbraw/zinc/46/99/59/171469959.db2.gz UGSSYVIMTQECGQ-UHFFFAOYSA-N 1 0 295.386 3.047 1 0 CGAFRO O[C@@H]1CC[C@H]2CCc3c(ccc[n+]3Cc3ccccc3)[C@@H]2C1 ZINC000026273424 171477780 /nfs/dbraw/zinc/47/77/80/171477780.db2.gz ZSVZYAJCRPSCLW-YQVWRLOYSA-N 1 0 294.418 3.213 1 0 CGAFRO C[NH2+]C[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1 ZINC000026659797 171494934 /nfs/dbraw/zinc/49/49/34/171494934.db2.gz RUKTXHCGSFMYLO-ATZDWAIDSA-N 1 0 279.383 3.424 1 0 CGAFRO CCC[NH+](CCC)[C@@H]1CCc2c(C(N)=O)cccc2[C@@H]1C ZINC000027749210 171531069 /nfs/dbraw/zinc/53/10/69/171531069.db2.gz NPUKVZHHDOGESQ-SUMWQHHRSA-N 1 0 288.435 3.326 1 0 CGAFRO CCCC[C@@H](CC)[C@H]1OC[C@@H](C[NH+]2CCCC2)O1 ZINC000013153791 275980983 /nfs/dbraw/zinc/98/09/83/275980983.db2.gz YGCPCVLTZNXDDJ-KFWWJZLASA-N 1 0 255.402 3.040 1 0 CGAFRO c1nc(Cc2ccc(OCC[NH+]3CCCC3)cc2)cs1 ZINC000013805444 581091997 /nfs/dbraw/zinc/09/19/97/581091997.db2.gz OQSBOXPXDFAPCA-UHFFFAOYSA-N 1 0 288.416 3.209 1 0 CGAFRO C[N@H+]1Cc2cc(O)ccc2[C@H](c2ccc(F)c(F)c2)C1 ZINC000095559819 185009078 /nfs/dbraw/zinc/00/90/78/185009078.db2.gz WBMAKFNAAWXWBA-AWEZNQCLSA-N 1 0 275.298 3.248 1 0 CGAFRO [NH3+][C@H]1CCc2ccccc2[C@H](Sc2ccccc2)C1=O ZINC000095566016 185010336 /nfs/dbraw/zinc/01/03/36/185010336.db2.gz CFKLNFJFZIOBRM-RDJZCZTQSA-N 1 0 283.396 3.363 1 0 CGAFRO c1c[n+](CCc2ccccc2)cn1CCc1ccccc1 ZINC000115174859 186660708 /nfs/dbraw/zinc/66/07/08/186660708.db2.gz LBFIQLXBYUNVRB-UHFFFAOYSA-N 1 0 277.391 3.261 1 0 CGAFRO CC(C)[NH2+][C@H]1CCCC[C@@H]2c3cc(F)ccc3[C@@]21O ZINC000005732724 170135132 /nfs/dbraw/zinc/13/51/32/170135132.db2.gz FQKFYRWPXCPIIY-KBMXLJTQSA-N 1 0 263.356 3.051 1 0 CGAFRO CCc1ccc2[nH]c(=O)n3c2c1C[N@@H+](CC=C(C)C)[C@@H](C)C3 ZINC000006425664 170200372 /nfs/dbraw/zinc/20/03/72/170200372.db2.gz YAVRZURNTUPDQJ-ZDUSSCGKSA-N 1 0 299.418 3.475 1 0 CGAFRO CCCc1cccc(CCC)c1O[C@@H](C)C1=[NH+]CCN1 ZINC000027720761 171530183 /nfs/dbraw/zinc/53/01/83/171530183.db2.gz MLJFPTSOQDRJCB-ZDUSSCGKSA-N 1 0 274.408 3.361 1 0 CGAFRO O=c1c2ccccc2sn1CCCC[NH+]1CCCCC1 ZINC000029395259 171596763 /nfs/dbraw/zinc/59/67/63/171596763.db2.gz DCRHGGUUONYCTL-UHFFFAOYSA-N 1 0 290.432 3.329 1 0 CGAFRO CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@@H]1CC[NH2+]C1 ZINC000038341482 174140413 /nfs/dbraw/zinc/14/04/13/174140413.db2.gz CEUJKSVEPJAVKD-GOSISDBHSA-N 1 0 296.414 3.300 1 0 in-vivo CGAFRO COc1ccc2c3c1O[C@H]1C[C@@H](C)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000040701213 174378881 /nfs/dbraw/zinc/37/88/81/174378881.db2.gz MIRRIHZVWPASFL-YKUFKEQRSA-N 1 0 299.414 3.000 1 0 CGAFRO CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO ZINC000013355112 560214868 /nfs/dbraw/zinc/21/48/68/560214868.db2.gz LZKPPSAEINBHRP-KORIGIIASA-N 1 0 285.472 3.390 1 0 in-vitro CGAFRO CCC[NH+](CCC)[C@@H]1CCc2ccc3c(c2C1)CC(=O)N3 ZINC000013741716 581094204 /nfs/dbraw/zinc/09/42/04/581094204.db2.gz BWVZSNTTXZIRLY-CQSZACIVSA-N 1 0 286.419 3.161 1 0 CGAFRO CC(C)[NH2+]C[C@H](O)COc1ccccc1Cc1ccccc1 ZINC000003638517 169905492 /nfs/dbraw/zinc/90/54/92/169905492.db2.gz GGFZYHCASCZOFB-SFHVURJKSA-N 1 0 299.414 3.015 1 0 CGAFRO CCCCNc1n[n+](C)c(-c2cccc(C)c2)s1 ZINC000012727133 170505198 /nfs/dbraw/zinc/50/51/98/170505198.db2.gz RBVKXBLUBFZTGA-UHFFFAOYSA-N 1 0 262.402 3.155 3 0 CGAFRO COc1cccc2c1C[C@H]([NH2+]CCc1ccccc1)CC2 ZINC000028763007 171573037 /nfs/dbraw/zinc/57/30/37/171573037.db2.gz JGLIFBVPJNHPLU-QGZVFWFLSA-N 1 0 281.399 3.385 1 0 CGAFRO O[C@H]1CC2=C(CC=CC2)[C@@H]1CCC[NH+]1CCCCC1 ZINC000039219930 174166084 /nfs/dbraw/zinc/16/60/84/174166084.db2.gz IPXUZGBNXVITGO-IRXDYDNUSA-N 1 0 261.409 3.280 1 0 CGAFRO CC(C)([NH3+])c1nc2ccccc2n1Cc1cccc(F)c1 ZINC000072114928 176318179 /nfs/dbraw/zinc/31/81/79/176318179.db2.gz NBUQMWUKIYOAGG-UHFFFAOYSA-N 1 0 283.350 3.418 1 0 CGAFRO Fc1ccccc1Oc1cccc(F)c1O[C@H]1CC[NH2+]C1 ZINC000066112225 526416258 /nfs/dbraw/zinc/41/62/58/526416258.db2.gz FWSGCKKLRWEEEX-NSHDSACASA-N 1 0 291.297 3.498 1 0 CGAFRO Fc1ccccc1Oc1ccccc1O[C@@H]1CC[NH2+]C1 ZINC000066112222 526417332 /nfs/dbraw/zinc/41/73/32/526417332.db2.gz VWOHRXMXNABMIC-GFCCVEGCSA-N 1 0 273.307 3.359 1 0 CGAFRO c1ccc(CO[C@H](c2ccccc2)C2C[NH2+]C2)cc1 ZINC000095556537 185009427 /nfs/dbraw/zinc/00/94/27/185009427.db2.gz CBNMGJGDVBRKGG-QGZVFWFLSA-N 1 0 253.345 3.164 1 0 CGAFRO c1ccc(CO[C@@H](c2ccccc2)C2C[NH2+]C2)cc1 ZINC000095556536 185009795 /nfs/dbraw/zinc/00/97/95/185009795.db2.gz CBNMGJGDVBRKGG-KRWDZBQOSA-N 1 0 253.345 3.164 1 0 CGAFRO CCCCn1cc[n+](Cc2cc3ccccc3o2)c1 ZINC000096930246 185132180 /nfs/dbraw/zinc/13/21/80/185132180.db2.gz WFQFYLNXCCZYGE-UHFFFAOYSA-N 1 0 255.341 3.370 1 0 CGAFRO NC(=[NH2+])c1ccc2sc(-c3ccncc3)cc2c1 ZINC000169318157 188657594 /nfs/dbraw/zinc/65/75/94/188657594.db2.gz BUORQTQTNIPIGN-UHFFFAOYSA-N 1 0 253.330 3.247 1 0 CGAFRO CNc1ccc(C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000028234857 171552967 /nfs/dbraw/zinc/55/29/67/171552967.db2.gz MLGBEIKLXFOQFP-MSOLQXFVSA-N 1 0 288.435 3.211 1 0 CGAFRO COc1cccc(C[NH2+]C23C[C@H]4CC2C[C@@H](C3)C4)c1 ZINC000040392834 174252463 /nfs/dbraw/zinc/25/24/63/174252463.db2.gz IYDGCSCCOSGWFH-KWOWKCNFSA-N 1 0 257.377 3.364 1 0 CGAFRO COc1cc(O)ccc1C[NH2+]C12CC3CC(CC(C3)C1)C2 ZINC000095582832 185012871 /nfs/dbraw/zinc/01/28/71/185012871.db2.gz JUQPOXLWJJADIO-UHFFFAOYSA-N 1 0 287.403 3.459 1 0 CGAFRO C[NH+](C)CCn1ccc2ccc(C3=CCOCC3)cc21 ZINC000013587958 170566135 /nfs/dbraw/zinc/56/61/35/170566135.db2.gz OWLWVIXYEWSDHM-UHFFFAOYSA-N 1 0 270.376 3.007 1 0 CGAFRO C[C@H](C[NH2+]C1CCCC1)Oc1cccc2ccc(N)nc21 ZINC000028384082 171557867 /nfs/dbraw/zinc/55/78/67/171557867.db2.gz MVFVEPNDSHUEAX-GFCCVEGCSA-N 1 0 285.391 3.117 1 0 CGAFRO COCc1c2ccoc2c(C[C@@H](C)[NH3+])c2ccoc21 ZINC000028821732 171576647 /nfs/dbraw/zinc/57/66/47/171576647.db2.gz JHGKNOZNVVGTDV-SECBINFHSA-N 1 0 259.305 3.215 1 0 CGAFRO C[C@H](C(=O)O[C@H]1C[NH+]2CCC1CC2)c1ccc(Cl)cc1 ZINC000029415868 171598664 /nfs/dbraw/zinc/59/86/64/171598664.db2.gz IVLJCSUURQMFSS-NHYWBVRUSA-N 1 0 293.794 3.081 1 0 CGAFRO CC(C)CCCN1C(N(C)C)=[NH+]C[C@@H]1Cc1ccccc1 ZINC000036386722 172628886 /nfs/dbraw/zinc/62/88/86/172628886.db2.gz LKYHJVHBTSIRMX-KRWDZBQOSA-N 1 0 287.451 3.267 3 0 CGAFRO c1cc2cc([C@]3(Cc4ccccn4)CC[NH2+]C3)ccc2[nH]1 ZINC000040848406 174419983 /nfs/dbraw/zinc/41/99/83/174419983.db2.gz ABAOWFCFAADMKA-SFHVURJKSA-N 1 0 277.371 3.037 1 0 CGAFRO Cc1ccccc1C[C@@H]1c2ccc(O)cc2CC[N@H+]1C ZINC000045350001 175361518 /nfs/dbraw/zinc/36/15/18/175361518.db2.gz HKYVEEPQWZMBJJ-GOSISDBHSA-N 1 0 267.372 3.472 1 0 CGAFRO [NH3+][C@H]1CCc2ccccc2[C@@H](Sc2ccccc2)C1=O ZINC000095566034 185010489 /nfs/dbraw/zinc/01/04/89/185010489.db2.gz CFKLNFJFZIOBRM-DOTOQJQBSA-N 1 0 283.396 3.363 1 0 CGAFRO c1ccc2c(c1)[C@@H](c1ccncc1)[C@@H]1CCC[NH2+][C@H]21 ZINC000005422094 170097500 /nfs/dbraw/zinc/09/75/00/170097500.db2.gz RDAYWIILEIAASU-GVDBMIGSSA-N 1 0 250.345 3.268 1 0 CGAFRO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C)[C@H]1C ZINC000006495428 170207230 /nfs/dbraw/zinc/20/72/30/170207230.db2.gz DTGOWMMXWSNHHT-OLZOCXBDSA-N 1 0 285.391 3.473 1 0 CGAFRO [NH3+]C[C@H]1c2ccccc2Cc2cc(Br)ccc21 ZINC000013536430 170559870 /nfs/dbraw/zinc/55/98/70/170559870.db2.gz LVTUDYZTQRSARZ-HNNXBMFYSA-N 1 0 288.188 3.444 1 0 CGAFRO CCc1ccc(Nc2n[n+](C)c(-c3ccncc3)s2)cc1 ZINC000015936932 170683072 /nfs/dbraw/zinc/68/30/72/170683072.db2.gz OLRWWFULTFYOKT-UHFFFAOYSA-N 1 0 297.407 3.336 3 0 CGAFRO CCCCn1cc(CC[NH+](C)C)c2c1cccc2O ZINC000028527297 171562609 /nfs/dbraw/zinc/56/26/09/171562609.db2.gz HVOYRIYIBILDHN-UHFFFAOYSA-N 1 0 260.381 3.251 1 0 in-vivo CGAFRO COc1cccc2c1C[C@@H]([NH2+]CCc1ccccc1)CC2 ZINC000028763009 171573264 /nfs/dbraw/zinc/57/32/64/171573264.db2.gz JGLIFBVPJNHPLU-KRWDZBQOSA-N 1 0 281.399 3.385 1 0 CGAFRO C[C@H]1C[C@H]2Cc3ncccc3[C@@]3(C1)[C@H]2CCC[N@@H+]3C ZINC000085530528 560073418 /nfs/dbraw/zinc/07/34/18/560073418.db2.gz ACTWVCSRWJSTOF-AYMQEEERSA-N 1 0 256.393 3.221 1 0 biogenic,in-vitro CGAFRO CCCC[NH2+]CCCOc1cccc(O)c1C(=O)CC ZINC000095561424 185009091 /nfs/dbraw/zinc/00/90/91/185009091.db2.gz RBEUBQVTOJCUNR-UHFFFAOYSA-N 1 0 279.380 3.144 1 0 CGAFRO CCOC(=O)c1cc2ccccc2n1C1CC[NH+](C)CC1 ZINC000095599445 185015005 /nfs/dbraw/zinc/01/50/05/185015005.db2.gz NJQBQHGGZXOHLH-UHFFFAOYSA-N 1 0 286.375 3.085 3 0 CGAFRO OC[C@@H](c1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1 ZINC000096914819 185129592 /nfs/dbraw/zinc/12/95/92/185129592.db2.gz DFTUMNXENRXPEC-LLVKDONJSA-N 1 0 274.191 3.069 1 0 CGAFRO CCCn1cc(CC[NH+](C)C)c2cc(OC)ccc21 ZINC000013805811 170595854 /nfs/dbraw/zinc/59/58/54/170595854.db2.gz FEIKMSDMCKNQCS-UHFFFAOYSA-N 1 0 260.381 3.164 1 0 CGAFRO Clc1ccc(CCN2CC[NH+]3CCC2CC3)cc1Cl ZINC000022451260 171387421 /nfs/dbraw/zinc/38/74/21/171387421.db2.gz KJAZCXCDTBDTRY-UHFFFAOYSA-N 1 0 299.245 3.316 1 0 CGAFRO [NH2+]=C1N[C@@H](c2ccc(Cl)cc2)Cc2ccccc21 ZINC000025976337 171469465 /nfs/dbraw/zinc/46/94/65/171469465.db2.gz OCUUMDCHFDZDDK-CQSZACIVSA-N 1 0 256.736 3.343 1 0 CGAFRO C[NH+](C)CCn1ccc2ccc(C3CCOCC3)cc21 ZINC000027517596 171518505 /nfs/dbraw/zinc/51/85/05/171518505.db2.gz ASNVZSKUEQSUEN-UHFFFAOYSA-N 1 0 272.392 3.097 1 0 CGAFRO COc1cc2c3c(c1)Cc1ccccc1C[C@@H]3[NH2+]CC2 ZINC000029041738 171583667 /nfs/dbraw/zinc/58/36/67/171583667.db2.gz UPQALQKAFGLXPY-KRWDZBQOSA-N 1 0 265.356 3.029 1 0 CGAFRO C/C=C\c1ccc([C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@H]2C(=O)OC)cc1 ZINC000039024085 174161620 /nfs/dbraw/zinc/16/16/20/174161620.db2.gz FDUTVICQIUOONG-CMWLLXSVSA-N 1 0 285.387 3.117 1 0 CGAFRO COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CC[NH3+])O1 ZINC000040393578 174252229 /nfs/dbraw/zinc/25/22/29/174252229.db2.gz KJRMGZKFHBXRRA-JKSUJKDBSA-N 1 0 295.398 3.444 1 0 CGAFRO CC(C)CC1=[NH+]CCc2cc(Cl)c(O)cc2N1 ZINC000045258963 175337098 /nfs/dbraw/zinc/33/70/98/175337098.db2.gz WBQRIBHBKUWSAB-UHFFFAOYSA-N 1 0 252.745 3.458 1 0 CGAFRO CSC[C@@H]1[C@H]2C[NH2+]C[C@@]12c1ccc(Cl)c(Cl)c1 ZINC000045358018 175361949 /nfs/dbraw/zinc/36/19/49/175361949.db2.gz UJQCJTWDIZLQBH-BREBYQMCSA-N 1 0 288.243 3.443 1 0 CGAFRO Cc1ccccc1Sc1ccc2c(c1)N1CC[NH2+]C[C@@H]1C2 ZINC000071294526 176112132 /nfs/dbraw/zinc/11/21/32/176112132.db2.gz BWJVVDXMXAHTNJ-HNNXBMFYSA-N 1 0 296.439 3.481 1 0 CGAFRO C[C@H]1CCCC[N@@H+]1CCOc1ccc2ccc(=O)oc2c1 ZINC000071295945 176112306 /nfs/dbraw/zinc/11/23/06/176112306.db2.gz VTZZJCPBRFDCIZ-ZDUSSCGKSA-N 1 0 287.359 3.046 1 0 CGAFRO CCC(=O)OCC/C=C/C=C\C1=[NH+][C@H](C)C=CC=C1 ZINC000014614595 571715899 /nfs/dbraw/zinc/71/58/99/571715899.db2.gz AWLYBJONQDYQAK-AQJOHZQESA-N 1 0 259.349 3.398 1 0 endogenous,in-man CGAFRO CC(C)CC[N@@H+]1CCC[C@@H](Nc2ccc3n[nH]cc3c2)C1 ZINC000028642361 581097092 /nfs/dbraw/zinc/09/70/92/581097092.db2.gz NSGMJAZKHYZPCN-MRXNPFEDSA-N 1 0 286.423 3.485 1 0 CGAFRO CCC[NH+](CCC)C[C@H]1COc2cccc(OC)c2C1 ZINC000026018234 171470997 /nfs/dbraw/zinc/47/09/97/171470997.db2.gz BMXRASUARGEUDH-AWEZNQCLSA-N 1 0 277.408 3.368 1 0 CGAFRO Cc1ccccc1-c1ccc2ncn(C)c2c1C[NH3+] ZINC000029124936 171586668 /nfs/dbraw/zinc/58/66/68/171586668.db2.gz VDNPJDSQQLDYDK-UHFFFAOYSA-N 1 0 251.333 3.007 1 0 CGAFRO C[NH+](C)[C@H]1CCc2[nH]c3c(ccc4ncccc34)c2C1 ZINC000029230319 171590677 /nfs/dbraw/zinc/59/06/77/171590677.db2.gz MNMJMICCAVKPLF-NSHDSACASA-N 1 0 265.360 3.135 1 0 CGAFRO CC[NH2+][C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000038276933 174138254 /nfs/dbraw/zinc/13/82/54/174138254.db2.gz SHQZJHBOZNBBDB-MRXNPFEDSA-N 1 0 265.360 3.456 1 0 CGAFRO O[C@@H]1CC2=C(CC=CC2)[C@H]1CCC[NH+]1CCCCC1 ZINC000039219929 174166089 /nfs/dbraw/zinc/16/60/89/174166089.db2.gz IPXUZGBNXVITGO-IAGOWNOFSA-N 1 0 261.409 3.280 1 0 CGAFRO c1ccc2c(c1)[nH]c1cc[nH+]c(NC[C@H]3CCCO3)c12 ZINC000040976372 174444460 /nfs/dbraw/zinc/44/44/60/174444460.db2.gz SIACUPBPVYEACQ-LLVKDONJSA-N 1 0 267.332 3.307 1 0 CGAFRO CCCC[NH+]1CCC2(CC1)O[C@H](OC)Cc1ccccc12 ZINC000045299112 175355229 /nfs/dbraw/zinc/35/52/29/175355229.db2.gz GZLZCDCUAKDKPZ-KRWDZBQOSA-N 1 0 289.419 3.323 1 0 CGAFRO COc1ccc(C[NH+]2C3CC4CC(C3)CC2C4)cc1 ZINC000072105064 176316107 /nfs/dbraw/zinc/31/61/07/176316107.db2.gz YIVLJMQGTHAUOK-UHFFFAOYSA-N 1 0 257.377 3.458 1 0 CGAFRO C[N@@H+]1C[C@@H]2CCCC[C@]2(c2ccc(F)c(F)c2)C1 ZINC000072142446 176323763 /nfs/dbraw/zinc/32/37/63/176323763.db2.gz KEIRMFURGIUOGY-SWLSCSKDSA-N 1 0 251.320 3.338 1 0 CGAFRO CC(=O)O[C@@]1(c2ccccc2)CC[N@@H+](C)[C@@H]2CCCC[C@@H]21 ZINC000169303144 278221510 /nfs/dbraw/zinc/22/15/10/278221510.db2.gz TYRBZUUHADCCGQ-RCCFBDPRSA-N 1 0 287.403 3.339 1 0 CGAFRO CCC[NH+](CCC)[C@H]1CCc2nn3ccccc3c2C1 ZINC000013817114 581094192 /nfs/dbraw/zinc/09/41/92/581094192.db2.gz PWWITWFCENNJEP-AWEZNQCLSA-N 1 0 271.408 3.314 1 0 CGAFRO CCCC[N@H+](C)CCCOc1cccc(O)c1C(=O)CC ZINC000095561888 185009195 /nfs/dbraw/zinc/00/91/95/185009195.db2.gz FYLILILMERPXAY-UHFFFAOYSA-N 1 0 293.407 3.486 1 0 CGAFRO COc1ccc(Cl)c2c3c([nH]c21)CC[C@H]([NH+](C)C)C3 ZINC000169327408 188658429 /nfs/dbraw/zinc/65/84/29/188658429.db2.gz IOBDEXIXGZEEIY-VIFPVBQESA-N 1 0 278.783 3.249 1 0 CGAFRO COc1cc2ccc(C)nc2c(N[C@@H](C)CCC[NH3+])c1 ZINC000005931182 170157029 /nfs/dbraw/zinc/15/70/29/170157029.db2.gz RIVBUNKYECBISH-NSHDSACASA-N 1 0 273.380 3.091 1 0 CGAFRO CCC[NH+](CCC)[C@H]1CCc2cccc(C(=O)OC)c2C1 ZINC000013732340 170583977 /nfs/dbraw/zinc/58/39/77/170583977.db2.gz PAAKORCQGYIBPE-HNNXBMFYSA-N 1 0 289.419 3.453 1 0 CGAFRO C[C@H]([NH3+])Cn1ccc2cc(Cl)c3ncccc3c21 ZINC000028568166 171564087 /nfs/dbraw/zinc/56/40/87/171564087.db2.gz GSMBZPFAFVMZKF-VIFPVBQESA-N 1 0 259.740 3.190 1 0 CGAFRO CC[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040864853 174426239 /nfs/dbraw/zinc/42/62/39/174426239.db2.gz FHGGWRRIFBYBAE-RBUKOAKNSA-N 1 0 297.398 3.012 1 0 CGAFRO COc1ccc(C2C(=O)c3ccc(Cl)cc3[N+]2=O)cc1 ZINC000045254369 175336693 /nfs/dbraw/zinc/33/66/93/175336693.db2.gz JADLJVBENCZADA-UHFFFAOYSA-N 1 0 287.702 3.176 1 0 CGAFRO CC(C)CN(C(=O)c1ccccc1C(C)C)[C@H]1CC[NH2+]C1 ZINC000048999191 519707557 /nfs/dbraw/zinc/70/75/57/519707557.db2.gz WUTRVCAUFFQVGX-HNNXBMFYSA-N 1 0 288.435 3.270 1 0 in-vitro CGAFRO C[n+]1cc2c(c3ccccc31)Nc1cccnc1S2 ZINC000064448836 525398263 /nfs/dbraw/zinc/39/82/63/525398263.db2.gz UUVBYGYBTQGNBD-UHFFFAOYSA-O 1 0 266.349 3.268 1 0 CGAFRO C[C@H]1C[C@H]2Cc3ncccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3C ZINC000014583534 560222349 /nfs/dbraw/zinc/22/23/49/560222349.db2.gz ACTWVCSRWJSTOF-SZOQZIPDSA-N 1 0 256.393 3.221 1 0 biogenic,in-vitro CGAFRO COc1cc(C2=C[C@H]3C[C@@H](C2)C[N@H+](C)C3)cnc1Cl ZINC000095575262 185010812 /nfs/dbraw/zinc/01/08/12/185010812.db2.gz DRZJLSBEDUUOBI-MNOVXSKESA-N 1 0 278.783 3.099 1 0 CGAFRO COc1ccc(-c2ccccc2)cc1[C@H]1C[C@@H]1C[NH3+] ZINC000084632502 178906489 /nfs/dbraw/zinc/90/64/89/178906489.db2.gz AOPJQPLNSNEVFH-CABCVRRESA-N 1 0 253.345 3.424 1 0 CGAFRO COc1ccc(Cl)c2c1C[C@H](C[NH+]1CCCCC1)C2=O ZINC000169319319 188657260 /nfs/dbraw/zinc/65/72/60/188657260.db2.gz KOISBYASFBXOFD-LLVKDONJSA-N 1 0 293.794 3.190 1 0 CGAFRO Cc1cc(C)cc(COC[C@@H]([NH3+])Cc2ccccc2)c1 ZINC000026273354 171477768 /nfs/dbraw/zinc/47/77/68/171477768.db2.gz DZQBGZPXSVUSTJ-SFHVURJKSA-N 1 0 269.388 3.390 1 0 CGAFRO CC(C)[NH2+][C@@H](C)[C@@H](O)COc1cccc2sccc21 ZINC000028769154 171574193 /nfs/dbraw/zinc/57/41/93/171574193.db2.gz ZLLLMMUAKRZBAP-AAEUAGOBSA-N 1 0 279.405 3.028 1 0 CGAFRO Oc1ccc([C@H]2C[NH2+]Cc3ccccc32)cc1Cl ZINC000029553099 171603163 /nfs/dbraw/zinc/60/31/63/171603163.db2.gz DZUIZMCWECFQLM-CYBMUJFWSA-N 1 0 259.736 3.281 1 0 CGAFRO Cc1ccc(C2CC[NH+]([C@@H]3CCCC[C@H]3O)CC2)cc1 ZINC000038791904 174155345 /nfs/dbraw/zinc/15/53/45/174155345.db2.gz SISCTCXVVNLDCA-QZTJIDSGSA-N 1 0 273.420 3.478 1 0 CGAFRO CCC(=O)Oc1c(OC)cc2cc[nH+]c3ccn(C)c1c23 ZINC000039155196 174164987 /nfs/dbraw/zinc/16/49/87/174164987.db2.gz ZFVOTIVSTQWXOJ-UHFFFAOYSA-N 1 0 284.315 3.051 1 0 CGAFRO C[NH2+]C[C@@H]1COc2ccccc2[C@H]1Oc1ccccc1C ZINC000040428686 174259208 /nfs/dbraw/zinc/25/92/08/174259208.db2.gz AROKURNCLIVVKP-KDOFPFPSSA-N 1 0 283.371 3.343 1 0 CGAFRO C[C@H]1CC[C@]23CC[N@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]3C1 ZINC000040461411 174270409 /nfs/dbraw/zinc/27/04/09/174270409.db2.gz YYMMTLGSPVPZOZ-BIMQEMHKSA-N 1 0 271.404 3.326 1 0 CGAFRO C[C@H]([NH2+]C1CCCC1)C(=O)c1cccc(Cl)c1 ZINC000045245113 175336373 /nfs/dbraw/zinc/33/63/73/175336373.db2.gz RPHSTODYKZLNFU-JTQLQIEISA-N 1 0 251.757 3.443 1 0 in-vivo CGAFRO CCCC[N@@H+]1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12 ZINC000045300073 175355135 /nfs/dbraw/zinc/35/51/35/175355135.db2.gz RAQDULZLQRNSQF-ZWKOTPCHSA-N 1 0 289.419 3.323 1 0 CGAFRO CC(C)Cc1c[nH+]c(N)n1CCCc1ccccc1 ZINC000072105017 176315814 /nfs/dbraw/zinc/31/58/14/176315814.db2.gz UNTVMAZBUPEMPN-UHFFFAOYSA-N 1 0 257.381 3.297 1 0 CGAFRO Cc1cc(C)c(C[N+]2=CN3CCCC[C@H]3C2)c(C)c1 ZINC000072120483 176319457 /nfs/dbraw/zinc/31/94/57/176319457.db2.gz YTDRMCVOAMJQPR-INIZCTEOSA-N 1 0 257.401 3.021 1 0 CGAFRO CC(C)=CC[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C(C)C ZINC000049125443 519430064 /nfs/dbraw/zinc/43/00/64/519430064.db2.gz VXGOAJJEESHRSD-INIZCTEOSA-N 1 0 299.418 3.136 1 0 CGAFRO O=C1c2cc(Cl)ccc2OCC[C@H]1C[NH+]1CCCCC1 ZINC000062708091 527120838 /nfs/dbraw/zinc/12/08/38/527120838.db2.gz NVEFWFKDNGAUAH-LBPRGKRZSA-N 1 0 293.794 3.407 1 0 CGAFRO C/C=C1/[C@@H]2[N@@H+]3CC[C@]24c2ccccc2N[C@@H]4C[C@@H]1CC3 ZINC000014857211 571726093 /nfs/dbraw/zinc/72/60/93/571726093.db2.gz DSEPQHRHLTVWHD-YHWPGXLRSA-N 1 0 266.388 3.163 1 0 endogenous,in-man CGAFRO NN(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000095568553 185010760 /nfs/dbraw/zinc/01/07/60/185010760.db2.gz UBIYEIRHAJKXNF-UHFFFAOYSA-N 1 0 295.430 3.074 3 0 CGAFRO Cc1c2c(c(C)c(C)c1N)O[C@@](C)(C[NH+]1CCCCC1)C2 ZINC000003776385 169912048 /nfs/dbraw/zinc/91/20/48/169912048.db2.gz DMYYKBFFYIZLGP-GOSISDBHSA-N 1 0 288.435 3.374 1 0 CGAFRO C[NH+](C)C[C@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000005524386 170107996 /nfs/dbraw/zinc/10/79/96/170107996.db2.gz WEFSAWMOULABAO-DCVVVBLRSA-N 1 0 287.403 3.363 3 0 CGAFRO O=C(c1ccc(F)cc1)[C@H]1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000006092744 170175837 /nfs/dbraw/zinc/17/58/37/170175837.db2.gz SNUWKAZFIKLPCA-DZGCQCFKSA-N 1 0 261.340 3.273 1 0 CGAFRO CC(C)=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C ZINC000006495342 170207131 /nfs/dbraw/zinc/20/71/31/170207131.db2.gz LKUFOZJEZBLNMJ-ZDUSSCGKSA-N 1 0 285.391 3.302 1 0 CGAFRO C[C@@H](Oc1ccccc1-c1ccccc1)C1=[NH+]CCN1 ZINC000013471587 170553476 /nfs/dbraw/zinc/55/34/76/170553476.db2.gz OGOLMGZJNRNULQ-CYBMUJFWSA-N 1 0 266.344 3.123 1 0 CGAFRO C[NH+](C)C1(c2cccc(Cl)c2)CCC2(CC1)OCCO2 ZINC000027426863 171517296 /nfs/dbraw/zinc/51/72/96/171517296.db2.gz WSARVFORCPPGKC-UHFFFAOYSA-N 1 0 295.810 3.414 1 0 CGAFRO COc1ccc(F)cc1CCCC[C@@H]1CC[C@@H](CC[NH3+])O1 ZINC000040393579 174252405 /nfs/dbraw/zinc/25/24/05/174252405.db2.gz KJRMGZKFHBXRRA-CVEARBPZSA-N 1 0 295.398 3.444 1 0 CGAFRO C[C@@H]1CCCC[N@@H+]1CCOc1ccc2ccc(=O)oc2c1 ZINC000071295944 176112021 /nfs/dbraw/zinc/11/20/21/176112021.db2.gz VTZZJCPBRFDCIZ-CYBMUJFWSA-N 1 0 287.359 3.046 1 0 CGAFRO Fc1ccc(CC[n+]2ccc3ccc4c(c3c2)OCO4)cc1 ZINC000072105446 176316542 /nfs/dbraw/zinc/31/65/42/176316542.db2.gz WRNZAUFLPDMIRM-UHFFFAOYSA-N 1 0 296.321 3.238 1 0 CGAFRO CC(C)(C)[C@@]1(c2ccccc2)OCC[C@@H](CC[NH3+])O1 ZINC000095552696 185008265 /nfs/dbraw/zinc/00/82/65/185008265.db2.gz HHFKLNKMUCZEAE-ZBFHGGJFSA-N 1 0 263.381 3.040 1 0 CGAFRO Oc1ccc(C[NH2+]C2Cc3ccccc3C2)c2cccnc12 ZINC000095564758 185010390 /nfs/dbraw/zinc/01/03/90/185010390.db2.gz HJHRLMJVQSHPKH-UHFFFAOYSA-N 1 0 290.366 3.197 1 0 CGAFRO c1ccc(C[NH2+]C[C@H]2C[C@@]3(c4ccccc4)CCN2C3)cc1 ZINC000095587399 185012078 /nfs/dbraw/zinc/01/20/78/185012078.db2.gz ICUZBGCXKHNYLJ-UXHICEINSA-N 1 0 292.426 3.192 1 0 CGAFRO COc1cccc(-c2cccc([C@@]3(C)NC(=[NH2+])CCO3)c2)c1 ZINC000096906013 185127637 /nfs/dbraw/zinc/12/76/37/185127637.db2.gz KQMBMKYLPGWKDZ-SFHVURJKSA-N 1 0 296.370 3.312 1 0 CGAFRO CN(C(=O)Oc1ccc2c(c1)[C@@H]([NH3+])CC2)C1CCCCC1 ZINC000013492205 170556592 /nfs/dbraw/zinc/55/65/92/170556592.db2.gz RVNORUCXEIIROU-INIZCTEOSA-N 1 0 288.391 3.396 1 0 CGAFRO [NH2+]=C1Cc2ccccc2[C@H](c2ccc(Cl)cc2)N1 ZINC000026575012 171492919 /nfs/dbraw/zinc/49/29/19/171492919.db2.gz RJSGOPLYUXPPQQ-HNNXBMFYSA-N 1 0 256.736 3.343 1 0 CGAFRO COc1cccc(-c2cncc([C@@H]3C[C@H]4CC[C@@H]3[NH2+]4)c2)c1 ZINC000029123172 171586309 /nfs/dbraw/zinc/58/63/09/171586309.db2.gz UDMWAPPGBBMGCP-NJAFHUGGSA-N 1 0 280.371 3.365 1 0 CGAFRO [NH3+]C[C@@H]1CC[C@@H](CCc2cccc3ccccc32)O1 ZINC000034605357 171845890 /nfs/dbraw/zinc/84/58/90/171845890.db2.gz QLXIMJBRAWACSR-CVEARBPZSA-N 1 0 255.361 3.279 1 0 in-vivo CGAFRO Cc1cc2c(cc1Br)[C@@H](C)[C@@H]1C[NH2+]C[C@H]21 ZINC000036270548 172564873 /nfs/dbraw/zinc/56/48/73/172564873.db2.gz QMAORUZVLVMNEI-JFUSQASVSA-N 1 0 266.182 3.178 1 0 CGAFRO C[n+]1c(/C=C/c2ccc(N)cc2)sc2ccccc21 ZINC000036382705 172627647 /nfs/dbraw/zinc/62/76/47/172627647.db2.gz ULSYQLKDLJZJMG-UHFFFAOYSA-O 1 0 267.377 3.478 1 0 CGAFRO C[NH+](C)[C@H](c1ccc(Cl)cc1Cl)C1COCOC1 ZINC000039215593 174166110 /nfs/dbraw/zinc/16/61/10/174166110.db2.gz CFJHAPMYVXMQHO-ZDUSSCGKSA-N 1 0 290.190 3.217 1 0 CGAFRO C[N@H+](CCc1ccccc1)C12C[C@H]3CC(C[C@H](C3)C1)O2 ZINC000040394496 174252676 /nfs/dbraw/zinc/25/26/76/174252676.db2.gz ABEFXLNBLGBRHY-OQSMONGASA-N 1 0 271.404 3.466 1 0 CGAFRO C[NH+](C)CCCn1c2ccccc2c2ccncc21 ZINC000040935541 174436874 /nfs/dbraw/zinc/43/68/74/174436874.db2.gz QJQMAPJAUXGSPS-UHFFFAOYSA-N 1 0 253.349 3.141 1 0 CGAFRO COc1ccc(C[C@H]2Cc3ccccc3[C@H]2[NH3+])cc1 ZINC000045355831 175361937 /nfs/dbraw/zinc/36/19/37/175361937.db2.gz DNRDNVNRBCTZOW-YOEHRIQHSA-N 1 0 253.345 3.110 1 0 CGAFRO COc1ccc(C[C@@H]2Cc3ccccc3[C@@H]2[NH3+])cc1 ZINC000045355820 175361979 /nfs/dbraw/zinc/36/19/79/175361979.db2.gz DNRDNVNRBCTZOW-RHSMWYFYSA-N 1 0 253.345 3.110 1 0 CGAFRO Oc1ccc2cc[n+](CCc3ccccc3F)cc2c1 ZINC000071295986 176111991 /nfs/dbraw/zinc/11/19/91/176111991.db2.gz WXNNZSFCVPUBKY-UHFFFAOYSA-O 1 0 268.311 3.215 1 0 CGAFRO C[n+]1cc2c(c3ccccc31)Nc1ccc(N)cc1S2 ZINC000064454256 525397790 /nfs/dbraw/zinc/39/77/90/525397790.db2.gz IKLSDDJELCJJIE-UHFFFAOYSA-O 1 0 280.376 3.455 1 0 CGAFRO C/C=C1/[C@@H]2[N@@H+]3CC[C@]24c2ccccc2N(C)[C@@H]4C[C@@H]1CC3 ZINC000014857215 574048813 /nfs/dbraw/zinc/04/88/13/574048813.db2.gz VYHOVEWQRGHTOX-UKUCJNOYSA-N 1 0 280.415 3.187 1 0 endogenous,in-man CGAFRO OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCC[NH2+]C1 ZINC000095585073 185012323 /nfs/dbraw/zinc/01/23/23/185012323.db2.gz XXTLAOZBJDRYIU-CQSZACIVSA-N 1 0 288.218 3.387 1 0 CGAFRO Fc1ccc2[nH]cc(C[C@@H]3C[NH+]4CCC3CC4)c2c1 ZINC000095607655 185016683 /nfs/dbraw/zinc/01/66/83/185016683.db2.gz ARDBCTUWVKDCPI-CYBMUJFWSA-N 1 0 258.340 3.191 1 0 CGAFRO C[NH+](C)CCCNc1[nH]ccc2c3ccccc3nc1-2 ZINC000101018773 185732386 /nfs/dbraw/zinc/73/23/86/185732386.db2.gz HUUXQQGOVLVWOQ-UHFFFAOYSA-N 1 0 268.364 3.031 1 0 CGAFRO CC(C)=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C ZINC000006488714 170205679 /nfs/dbraw/zinc/20/56/79/170205679.db2.gz LKUFOZJEZBLNMJ-CYBMUJFWSA-N 1 0 285.391 3.302 1 0 CGAFRO CC[NH2+]CCN1C(=O)Nc2ccccc2[C@H]1c1ccccc1 ZINC000013553562 170561102 /nfs/dbraw/zinc/56/11/02/170561102.db2.gz DJPZLMWKZXDXMS-QGZVFWFLSA-N 1 0 295.386 3.233 1 0 CGAFRO c1cc(Cc2ccc(OCC[NH+]3CCCC3)cc2)ccn1 ZINC000013805435 170596298 /nfs/dbraw/zinc/59/62/98/170596298.db2.gz BDTDMHZPVSUFQE-UHFFFAOYSA-N 1 0 282.387 3.147 1 0 CGAFRO C/C=C1\[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2(C)C ZINC000014441834 170634466 /nfs/dbraw/zinc/63/44/66/170634466.db2.gz GOFZQPREDCMUON-KERBNWMQSA-N 1 0 270.376 3.145 1 0 CGAFRO COc1cc2cc(C)cnc2c(N[C@H](C)CCC[NH3+])c1 ZINC000028221244 171550536 /nfs/dbraw/zinc/55/05/36/171550536.db2.gz JIEKYUTYAJNMQU-GFCCVEGCSA-N 1 0 273.380 3.091 1 0 CGAFRO NC(=[NH2+])c1ccc(-c2cc(-c3ccccc3)no2)cc1 ZINC000028643550 171568761 /nfs/dbraw/zinc/56/87/61/171568761.db2.gz YVZKJNMWBMWNRQ-UHFFFAOYSA-N 1 0 263.300 3.293 1 0 CGAFRO Clc1ccc(Cl)c(NC2=[NH+]CCN2)c1Cl ZINC000031425151 171637812 /nfs/dbraw/zinc/63/78/12/171637812.db2.gz XDKHXZXWXFUESW-UHFFFAOYSA-N 1 0 264.543 3.018 1 0 CGAFRO Cc1cc2c(s1)C[N@H+](C)C[C@@H]2c1ccc(O)cc1 ZINC000038157554 174134667 /nfs/dbraw/zinc/13/46/67/174134667.db2.gz WYVRMOFIAKWKNH-CQSZACIVSA-N 1 0 259.374 3.339 1 0 CGAFRO COc1ccc(F)cc1CCCC[C@@H]1CC[C@H](CC[NH3+])O1 ZINC000040393577 174252331 /nfs/dbraw/zinc/25/23/31/174252331.db2.gz KJRMGZKFHBXRRA-HZPDHXFCSA-N 1 0 295.398 3.444 1 0 CGAFRO c1cc2cc([C@@]3(Cc4ccccn4)CC[NH2+]C3)ccc2[nH]1 ZINC000040848404 174419675 /nfs/dbraw/zinc/41/96/75/174419675.db2.gz ABAOWFCFAADMKA-GOSISDBHSA-N 1 0 277.371 3.037 1 0 CGAFRO CC[NH+](CC)CCNc1ccc(O)c2ccccc12 ZINC000045298583 175354534 /nfs/dbraw/zinc/35/45/34/175354534.db2.gz LVUBFHBEMVTCJQ-UHFFFAOYSA-N 1 0 258.365 3.299 1 0 in-vivo CGAFRO C[NH2+]Cc1ccc(-c2ccc3ccnc(N)c3c2)cc1 ZINC000045322366 175359534 /nfs/dbraw/zinc/35/95/34/175359534.db2.gz DEBUZGWWQQHBCC-UHFFFAOYSA-N 1 0 263.344 3.203 1 0 CGAFRO [NH3+]CC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1 ZINC000071295486 176112269 /nfs/dbraw/zinc/11/22/69/176112269.db2.gz CQKOQFUYMKVUOD-QGZVFWFLSA-N 1 0 283.371 3.042 1 0 CGAFRO c1cc(C[N@@H+]2CCC[C@@H](Nc3ccc4n[nH]cc4c3)C2)co1 ZINC000028640654 581092318 /nfs/dbraw/zinc/09/23/18/581092318.db2.gz BHBLZTDQIBBULS-MRXNPFEDSA-N 1 0 296.374 3.232 1 0 CGAFRO CCC[NH+](CCC)[C@H]1CCn2c(ccc2C(C)=O)C1 ZINC000013642136 170571830 /nfs/dbraw/zinc/57/18/30/170571830.db2.gz PWCVSHXTKFEXBF-AWEZNQCLSA-N 1 0 262.397 3.128 1 0 CGAFRO CC[NH+](CC)CCNc1nnc(-c2ccccc2)cc1C ZINC000027625075 171524836 /nfs/dbraw/zinc/52/48/36/171524836.db2.gz AGADJCRPQYMCDF-UHFFFAOYSA-N 1 0 284.407 3.206 1 0 CGAFRO C[NH+](C)CCC[C@](C)(O)c1ccc2ccccc2c1 ZINC000028642110 171568644 /nfs/dbraw/zinc/56/86/44/171568644.db2.gz XQPSGEUAMVIMLF-KRWDZBQOSA-N 1 0 257.377 3.389 1 0 CGAFRO CC[C@H]1CC(=O)NN=C1c1ccc(Nc2cc[nH+]cc2)cc1 ZINC000040467019 174275648 /nfs/dbraw/zinc/27/56/48/174275648.db2.gz RJWWBVBWBWLVFY-LBPRGKRZSA-N 1 0 294.358 3.075 1 0 CGAFRO COC(=O)[C@H](c1ccc(C(C)(C)C)cc1)[C@H]1CCCC[NH2+]1 ZINC000042964534 174928304 /nfs/dbraw/zinc/92/83/04/174928304.db2.gz RSOXCXUATQTTPO-HZPDHXFCSA-N 1 0 289.419 3.383 1 0 CGAFRO [NH3+]Cc1c[nH]c(-c2ccc(F)cc2)c1-c1ccncc1 ZINC000043120985 174975913 /nfs/dbraw/zinc/97/59/13/174975913.db2.gz JPWRXSCBZWKPGJ-UHFFFAOYSA-N 1 0 267.307 3.342 1 0 CGAFRO COc1cccc2c1CCC[C@@H]2CCC[NH+]1CCOCC1 ZINC000045315259 175358056 /nfs/dbraw/zinc/35/80/56/175358056.db2.gz VLLKWRAEZLDJEF-OAHLLOKOSA-N 1 0 289.419 3.228 1 0 CGAFRO CC1CC[NH+](Cc2coc(-c3ccc(O)cc3)n2)CC1 ZINC000072101361 176315802 /nfs/dbraw/zinc/31/58/02/176315802.db2.gz LZKYWNIXFTZOOS-UHFFFAOYSA-N 1 0 272.348 3.279 1 0 CGAFRO COc1cccc(-c2nc(C[NH2+][C@H](C)C(C)C)co2)c1 ZINC000072182169 176335254 /nfs/dbraw/zinc/33/52/54/176335254.db2.gz SPGZNGCZHUIXGB-GFCCVEGCSA-N 1 0 274.364 3.484 1 0 CGAFRO CC(=O)O[C@H]1C[C@H]2CC[C@@H]1[C@@H]([NH+](C)C)[C@@H]2c1ccccc1 ZINC000058513317 519758239 /nfs/dbraw/zinc/75/82/39/519758239.db2.gz XFWUBTOVNIICAF-DISONHOPSA-N 1 0 287.403 3.062 1 0 CGAFRO c1cn(-c2cncc(OC[C@@H]3CCC[NH2+]3)c2)c2ccccc12 ZINC000064539798 526528155 /nfs/dbraw/zinc/52/81/55/526528155.db2.gz OHBUTCGNMVYVRF-HNNXBMFYSA-N 1 0 293.370 3.156 1 0 CGAFRO O=C1c2cc(Cl)ccc2OCC[C@@H]1C[NH+]1CCCCC1 ZINC000062708093 527121391 /nfs/dbraw/zinc/12/13/91/527121391.db2.gz NVEFWFKDNGAUAH-GFCCVEGCSA-N 1 0 293.794 3.407 1 0 CGAFRO CC(C)CC[N@@H+]1CCC[C@H](Nc2ccc3n[nH]cc3c2)C1 ZINC000028642363 581097102 /nfs/dbraw/zinc/09/71/02/581097102.db2.gz NSGMJAZKHYZPCN-INIZCTEOSA-N 1 0 286.423 3.485 1 0 CGAFRO Oc1cc2c(cc1Cl)CC[NH2+][C@@H]2Cc1ccccc1 ZINC000045288332 175353879 /nfs/dbraw/zinc/35/38/79/175353879.db2.gz SQICKVBXLWYACA-OAHLLOKOSA-N 1 0 273.763 3.475 1 0 CGAFRO CC[NH+](CC)CCNc1ccnc2c3ccccc3n(C)c21 ZINC000045302583 175355702 /nfs/dbraw/zinc/35/57/02/175355702.db2.gz TVJYEWDMQNSAHJ-UHFFFAOYSA-N 1 0 296.418 3.480 1 0 CGAFRO COc1ccc(CC[n+]2ccc3ccc(O)cc3c2)cc1 ZINC000071294574 176112073 /nfs/dbraw/zinc/11/20/73/176112073.db2.gz YMHJQJPGRDAGGD-UHFFFAOYSA-O 1 0 280.347 3.084 1 0 CGAFRO c1ccc(-c2cccnc2)c(O[C@H]2C[C@H]3C[C@@H]2C[NH2+]C3)c1 ZINC000058538037 526452338 /nfs/dbraw/zinc/45/23/38/526452338.db2.gz HXZFPBBYBMMKAQ-SIIHOXLZSA-N 1 0 280.371 3.125 1 0 CGAFRO CC[NH+](CC)CCCNc1cnnc2c(Cl)cccc12 ZINC000006998280 170261487 /nfs/dbraw/zinc/26/14/87/170261487.db2.gz BMTKCRRCUKEDFQ-UHFFFAOYSA-N 1 0 292.814 3.427 1 0 CGAFRO Clc1cc2c(c3c[nH]nc31)[C@@H](c1ccccc1)C[NH2+]CC2 ZINC000012356009 170478533 /nfs/dbraw/zinc/47/85/33/170478533.db2.gz RHJUYJLPADRJNQ-CYBMUJFWSA-N 1 0 297.789 3.494 1 0 CGAFRO CCC[NH+](CCC)[C@@H]1CCn2c(ccc2C(C)=O)C1 ZINC000013642133 170571918 /nfs/dbraw/zinc/57/19/18/170571918.db2.gz PWCVSHXTKFEXBF-CQSZACIVSA-N 1 0 262.397 3.128 1 0 CGAFRO CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@@H+]2C ZINC000028257324 171554822 /nfs/dbraw/zinc/55/48/22/171554822.db2.gz MZQKUSFOVTYSMR-KLZNWCGWSA-N 1 0 275.367 3.371 1 0 CGAFRO Nc1ccc(-c2cc([C@@H]3C[C@H]4CC[C@@H]3[NH2+]4)cnc2F)cc1 ZINC000028375405 171557295 /nfs/dbraw/zinc/55/72/95/171557295.db2.gz CGYVRHMWFDMEPW-YCPHGPKFSA-N 1 0 283.350 3.078 1 0 CGAFRO COc1ccccc1-c1cccc(CC[NH+](C)C)c1 ZINC000028821760 171576551 /nfs/dbraw/zinc/57/65/51/171576551.db2.gz JVXAQBSXVBJSMO-UHFFFAOYSA-N 1 0 255.361 3.466 1 0 CGAFRO C[NH+](C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1 ZINC000038277461 174139056 /nfs/dbraw/zinc/13/90/56/174139056.db2.gz UHPLDFSEISHDBD-UHFFFAOYSA-N 1 0 297.377 3.120 1 0 CGAFRO C[NH+](C)CCOc1ccc(/C=C/c2ccccc2)nc1 ZINC000040567038 174337920 /nfs/dbraw/zinc/33/79/20/174337920.db2.gz LZUSKESRULUBKF-CMDGGOBGSA-N 1 0 268.360 3.192 1 0 CGAFRO COc1ccc2c(c1)C(=O)C(c1cccc(Cl)c1)[N+]2=O ZINC000045257697 175336665 /nfs/dbraw/zinc/33/66/65/175336665.db2.gz KTDFSYCAHNNRAI-UHFFFAOYSA-N 1 0 287.702 3.176 1 0 CGAFRO COc1ccc2cc[n+](CCc3ccccc3)cc2c1OC ZINC000071295781 176112017 /nfs/dbraw/zinc/11/20/17/176112017.db2.gz QYTOUJSYJZAYSN-UHFFFAOYSA-N 1 0 294.374 3.387 1 0 CGAFRO c1cc(C[N@@H+]2CCC[C@H](Nc3ccc4n[nH]cc4c3)C2)co1 ZINC000028640657 581092448 /nfs/dbraw/zinc/09/24/48/581092448.db2.gz BHBLZTDQIBBULS-INIZCTEOSA-N 1 0 296.374 3.232 1 0 CGAFRO C[C@@H](OC[C@H](O)C[NH+]1[C@@H](C)CCC[C@@H]1C)c1ccccc1 ZINC000169301447 188656298 /nfs/dbraw/zinc/65/62/98/188656298.db2.gz LYLBVTSSXZGXOJ-LISAXSMJSA-N 1 0 291.435 3.388 1 0 CGAFRO Clc1ncc(OC[C@@H]2CC[NH2+]2)cc1-c1ccccc1 ZINC000003952139 169926457 /nfs/dbraw/zinc/92/64/57/169926457.db2.gz MIFUJSMJGQPPSC-LBPRGKRZSA-N 1 0 274.751 3.143 1 0 CGAFRO COc1cc(N[C@H](C)CCC[NH3+])c2nccc(C)c2c1F ZINC000005161413 170072278 /nfs/dbraw/zinc/07/22/78/170072278.db2.gz XXEBORQFMDQJST-LLVKDONJSA-N 1 0 291.370 3.230 1 0 CGAFRO Cc1cccc(C)c1O[C@@H](C)C1=[NH+][C@@H]2CCCC[C@@H]2N1 ZINC000027719575 171529981 /nfs/dbraw/zinc/52/99/81/171529981.db2.gz AUSNNENKDIZPPX-SOUVJXGZSA-N 1 0 272.392 3.384 1 0 CGAFRO C[NH2+]CCCCOc1ccccc1[C@@H](O)c1ccccc1 ZINC000029241308 171591775 /nfs/dbraw/zinc/59/17/75/171591775.db2.gz ANVYBQIDFPKGRG-SFHVURJKSA-N 1 0 285.387 3.147 1 0 CGAFRO C[NH+](C)[C@@H](c1ccc(Cl)cc1Cl)C1COCOC1 ZINC000039215592 174166027 /nfs/dbraw/zinc/16/60/27/174166027.db2.gz CFJHAPMYVXMQHO-CYBMUJFWSA-N 1 0 290.190 3.217 1 0 CGAFRO CCCC[NH+]1CCC2(CC1)O[C@@H](OC)Cc1ccccc12 ZINC000045299109 175354847 /nfs/dbraw/zinc/35/48/47/175354847.db2.gz GZLZCDCUAKDKPZ-QGZVFWFLSA-N 1 0 289.419 3.323 1 0 CGAFRO COc1ccccc1Oc1ncccc1C1CC[NH2+]CC1 ZINC000045358253 175362079 /nfs/dbraw/zinc/36/20/79/175362079.db2.gz GZJLFOYGSNAXDK-UHFFFAOYSA-N 1 0 284.359 3.350 1 0 in-vivo CGAFRO CC(C)(C)c1ccc(C[N+]2=CN3CCCC[C@@H]3C2)cc1 ZINC000072121446 176320058 /nfs/dbraw/zinc/32/00/58/176320058.db2.gz DYNJFFBOGNNTNU-QGZVFWFLSA-N 1 0 271.428 3.393 1 0 CGAFRO CCCC[C@@H](CC)[C@H]1OC[C@@H](C[NH+]2CCCCC2)O1 ZINC000013142070 276239808 /nfs/dbraw/zinc/23/98/08/276239808.db2.gz ZPDBNCKBKRZZEB-OAGGEKHMSA-N 1 0 269.429 3.430 1 0 CGAFRO C[NH2+]C1CCC(Nc2cccc3cnccc32)CC1 ZINC000053295210 521948610 /nfs/dbraw/zinc/94/86/10/521948610.db2.gz BHZBIHLMAIPQDE-UHFFFAOYSA-N 1 0 255.365 3.177 1 0 CGAFRO [NH3+][C@H](c1csc(Nc2ccccn2)n1)c1ccccc1 ZINC000061926755 527392867 /nfs/dbraw/zinc/39/28/67/527392867.db2.gz UYOMILLLIPZVSL-AWEZNQCLSA-N 1 0 282.372 3.330 3 0 CGAFRO Cc1c[n+](CCc2ccc(O)cc2)cc2c1CC[C@H]2C ZINC000000899682 571679294 /nfs/dbraw/zinc/67/92/94/571679294.db2.gz CKHCFVWFFIHGMT-CYBMUJFWSA-O 1 0 268.380 3.281 1 0 endogenous,in-man CGAFRO CCO[C@@H]1[N+](=O)C(=CCc2ccccc2)CC1(C)C ZINC000095585805 185011918 /nfs/dbraw/zinc/01/19/18/185011918.db2.gz UHTFYSDUTPSIRH-NKSUMMKUSA-N 1 0 259.349 3.444 1 0 CGAFRO C[NH2+][C@@H](Cc1ccc2c(c1)OCO2)c1cccc(C)c1 ZINC000169326682 188658345 /nfs/dbraw/zinc/65/83/45/188658345.db2.gz ZXWSKCJQMASBQQ-HNNXBMFYSA-N 1 0 269.344 3.227 1 0 CGAFRO c1cc2c(OC[C@H]3CCCC[NH2+]3)nc3ccsc3n2c1 ZINC000040827965 184550327 /nfs/dbraw/zinc/55/03/27/184550327.db2.gz HEHSOOJSXFUNCY-LLVKDONJSA-N 1 0 287.388 3.070 1 0 CGAFRO Nc1cccc([C@@H]2c3ccccc3[C@H]3[NH2+]CCC[C@@H]23)c1 ZINC000002017664 169768125 /nfs/dbraw/zinc/76/81/25/169768125.db2.gz WGOPNFQXUSGBOU-RCCFBDPRSA-N 1 0 264.372 3.455 1 0 CGAFRO CCC[N@@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C ZINC000013765108 170590637 /nfs/dbraw/zinc/59/06/37/170590637.db2.gz ZEAPGLAZVMAAGJ-CSMYWGQOSA-N 1 0 259.393 3.326 1 0 CGAFRO Cc1n[nH]c(CCC[N@@H+]2CCC[C@H]2c2nccs2)c1C ZINC000020167448 171041004 /nfs/dbraw/zinc/04/10/04/171041004.db2.gz FZLAUUIEPQQJEU-AWEZNQCLSA-N 1 0 290.436 3.253 1 0 CGAFRO CN(C)C[C@H]1[NH2+]C[C@H](c2ccccc2)c2ccccc21 ZINC000025964915 171468393 /nfs/dbraw/zinc/46/83/93/171468393.db2.gz KEUSBNOLUMCSQJ-QZTJIDSGSA-N 1 0 266.388 3.024 1 0 CGAFRO Nc1ccc(-c2cc([C@H]3C[C@H]4CC[C@@H]3[NH2+]4)cnc2F)cc1 ZINC000028375412 171557129 /nfs/dbraw/zinc/55/71/29/171557129.db2.gz CGYVRHMWFDMEPW-FMKPAKJESA-N 1 0 283.350 3.078 1 0 CGAFRO COc1ccc([C@@H]2C[N@H+](C)Cc3sccc32)cc1OC ZINC000038157576 174135228 /nfs/dbraw/zinc/13/52/28/174135228.db2.gz ATXNYGFVEXTBIG-ZDUSSCGKSA-N 1 0 289.400 3.343 1 0 CGAFRO CC[N@@H+]1CCc2ccccc2Cc2ccc(O)cc2CC1 ZINC000040380176 174250148 /nfs/dbraw/zinc/25/01/48/174250148.db2.gz JRBGFUMWOKMSLK-UHFFFAOYSA-N 1 0 281.399 3.404 1 0 CGAFRO COc1ccc2c(c1)[C@@H]1C[N@@H+](Cc3ccccc3)C[C@@H]1CO2 ZINC000040655944 174365566 /nfs/dbraw/zinc/36/55/66/174365566.db2.gz YEFAFNGWRUUUQI-CRAIPNDOSA-N 1 0 295.382 3.303 1 0 CGAFRO C[NH2+]Cc1cccc(-c2ccc3ccnc(N)c3c2)c1 ZINC000045191022 175326171 /nfs/dbraw/zinc/32/61/71/175326171.db2.gz FLWDHUWRZIAUNM-UHFFFAOYSA-N 1 0 263.344 3.203 1 0 CGAFRO COc1ccc2c(c1)Nc1ccc(Cl)cc1[C@@H]2[NH3+] ZINC000045190001 175326382 /nfs/dbraw/zinc/32/63/82/175326382.db2.gz VFBKSTUCJXRIKQ-CQSZACIVSA-N 1 0 260.724 3.454 1 0 CGAFRO CCCC[NH+]1CCC2(CC1)O[C@@H](CCO)c1ccccc12 ZINC000066258319 520576368 /nfs/dbraw/zinc/57/63/68/520576368.db2.gz CTNKZIPRPHMVLZ-KRWDZBQOSA-N 1 0 289.419 3.232 1 0 CGAFRO COc1ccnc(CNc2ccc3[nH]c(C)[nH+]c3c2)c1C ZINC000095586382 185012984 /nfs/dbraw/zinc/01/29/84/185012984.db2.gz VVFRXKNUWMELOY-UHFFFAOYSA-N 1 0 282.347 3.195 1 0 CGAFRO Nc1nc2[nH]c3ccccc3c2c(Nc2ccccc2)[nH+]1 ZINC000095589462 185013875 /nfs/dbraw/zinc/01/38/75/185013875.db2.gz QQJZIMVTIBWSMO-UHFFFAOYSA-N 1 0 275.315 3.437 1 0 CGAFRO Clc1ccc(COC2(c3ccccc3)C[NH2+]C2)cc1 ZINC000096924137 185131265 /nfs/dbraw/zinc/13/12/65/185131265.db2.gz VZYJREYBWULEQT-UHFFFAOYSA-N 1 0 273.763 3.355 1 0 CGAFRO C[NH+](C)C[C@@H]1CCCC[C@H]1OC(=O)/C=C/c1ccccc1 ZINC000005524389 170107942 /nfs/dbraw/zinc/10/79/42/170107942.db2.gz WEFSAWMOULABAO-AONBVXOQSA-N 1 0 287.403 3.363 3 0 CGAFRO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C)[C@@H]1C ZINC000006495382 170207414 /nfs/dbraw/zinc/20/74/14/170207414.db2.gz DTGOWMMXWSNHHT-STQMWFEESA-N 1 0 285.391 3.473 1 0 CGAFRO CC(=O)O[C@H]1C[C@@H]2CC[C@H]1[C@H]([NH+](C)C)[C@H]2c1ccccc1 ZINC000013802288 170595463 /nfs/dbraw/zinc/59/54/63/170595463.db2.gz XFWUBTOVNIICAF-ADHGMGHFSA-N 1 0 287.403 3.062 1 0 CGAFRO FC(F)(F)c1ccc2c(c1)C=C(C[C@H]1C[NH+]=CN1)CC2 ZINC000013862064 170605076 /nfs/dbraw/zinc/60/50/76/170605076.db2.gz AOUDPIOKGFFNEQ-AWEZNQCLSA-N 1 0 280.293 3.425 1 0 CGAFRO COC(=O)[C@H](c1ccc2cc(C)ccc2c1)[C@@H]1CCC[NH2+]1 ZINC000029479847 171599826 /nfs/dbraw/zinc/59/98/26/171599826.db2.gz JBZOHLKRXAGLNI-DLBZAZTESA-N 1 0 283.371 3.157 1 0 CGAFRO CN(C)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](C)CC3 ZINC000038601927 174149234 /nfs/dbraw/zinc/14/92/34/174149234.db2.gz YVDZNYZIFGWCEP-QXAKKESOSA-N 1 0 284.447 3.441 1 0 CGAFRO c1cc(-c2ccccc2CCC2=[NH+]CCN2)cs1 ZINC000040424318 174258455 /nfs/dbraw/zinc/25/84/55/174258455.db2.gz RIQDHWHYIBBKAO-UHFFFAOYSA-N 1 0 256.374 3.349 1 0 CGAFRO [NH3+]CCc1ncn(Cc2ccccc2)c1Cc1ccccc1 ZINC000040503908 174300776 /nfs/dbraw/zinc/30/07/76/174300776.db2.gz VOAFIHASOVKGPH-UHFFFAOYSA-N 1 0 291.398 3.023 1 0 CGAFRO NC(=[NH2+])c1ccc2[nH]c(SCc3ccccc3)nc2c1 ZINC000045193327 175326662 /nfs/dbraw/zinc/32/66/62/175326662.db2.gz LZICKAJWHOPAIR-UHFFFAOYSA-N 1 0 282.372 3.139 1 0 CGAFRO COc1ccc(C[C@H]2Cc3ccccc3[C@H]2[NH3+])c(OC)c1 ZINC000045335489 175360907 /nfs/dbraw/zinc/36/09/07/175360907.db2.gz HBQQZAWCHCOPEA-KDOFPFPSSA-N 1 0 283.371 3.119 1 0 CGAFRO Cc1cc2cc(-c3ccc(C[NH3+])cc3)ccc2nc1N ZINC000045357982 175362024 /nfs/dbraw/zinc/36/20/24/175362024.db2.gz ULRMZZGLIBELBI-UHFFFAOYSA-N 1 0 263.344 3.251 1 0 CGAFRO CC(C)(C)[C@@H]([NH3+])C(=O)NCc1ccc(-c2ccccc2)cc1 ZINC000072116256 176318706 /nfs/dbraw/zinc/31/87/06/176318706.db2.gz JZRLHDVLYKUCKG-KRWDZBQOSA-N 1 0 296.414 3.343 1 0 CGAFRO CC(C)[C@@H](C)[NH2+]Cc1coc(-c2ccc(O)cc2)n1 ZINC000072186160 176335896 /nfs/dbraw/zinc/33/58/96/176335896.db2.gz KIPZGIWSSHSPLU-LLVKDONJSA-N 1 0 260.337 3.181 1 0 CGAFRO Oc1ccc2c(c1)CCC1(CC[NH+](C3CCC3)CC1)O2 ZINC000084602600 178902105 /nfs/dbraw/zinc/90/21/05/178902105.db2.gz YDCBXYAESLCOPJ-UHFFFAOYSA-N 1 0 273.376 3.104 1 0 CGAFRO C[NH2+][C@H](Cc1ccc2c(c1)OCO2)c1ccc(C)cc1 ZINC000169326685 188658774 /nfs/dbraw/zinc/65/87/74/188658774.db2.gz QVIWJAFJJOIYTP-OAHLLOKOSA-N 1 0 269.344 3.227 1 0 CGAFRO Nc1ccc([C@@H]2c3cc(O)ccc3[C@H]3[NH2+]CCC[C@@H]23)cc1 ZINC000002017660 169768060 /nfs/dbraw/zinc/76/80/60/169768060.db2.gz JXGVJGULDBBMPP-RYQLBKOJSA-N 1 0 280.371 3.161 1 0 CGAFRO C(=C/c1cccnc1)\C1=[NH+]CCN1Cc1ccccc1 ZINC000013491701 170556393 /nfs/dbraw/zinc/55/63/93/170556393.db2.gz WIKCSTXSMQLPMR-CMDGGOBGSA-N 1 0 263.344 3.009 1 0 CGAFRO CC[NH+](CC)C[C@H]1Cc2c(c3ccccc3n2C)C(=O)C1 ZINC000027107206 171507501 /nfs/dbraw/zinc/50/75/01/171507501.db2.gz QFCOCPQCMWDBNO-ZDUSSCGKSA-N 1 0 284.403 3.265 1 0 CGAFRO C[NH2+]CCCCOc1ccccc1C(=O)Nc1ccccc1 ZINC000029248526 171592456 /nfs/dbraw/zinc/59/24/56/171592456.db2.gz CQHVOZKJHNMLRC-UHFFFAOYSA-N 1 0 298.386 3.317 1 0 CGAFRO Cc1cc(C)c(O)c(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 ZINC000029481364 171600628 /nfs/dbraw/zinc/60/06/28/171600628.db2.gz WCFOIHYQDZQELL-UHFFFAOYSA-N 1 0 279.343 3.441 1 0 CGAFRO c1cc2c(O[C@@H]3C[NH+]4CCC3CC4)nc3ccsc3n2c1 ZINC000040401681 174253383 /nfs/dbraw/zinc/25/33/83/174253383.db2.gz RPLQGXRQUSJZQY-CQSZACIVSA-N 1 0 299.399 3.022 1 0 CGAFRO C[N@H+]1C[C@H]2CN(c3ccc(-c4ccccc4)cc3)C[C@H]2C1 ZINC000040424806 174258843 /nfs/dbraw/zinc/25/88/43/174258843.db2.gz RFUWGQBFONIXFA-HDICACEKSA-N 1 0 278.399 3.351 1 0 CGAFRO COc1ccc2c(c1)Nc1ccc(Cl)cc1[C@H]2[NH3+] ZINC000045190004 175326358 /nfs/dbraw/zinc/32/63/58/175326358.db2.gz VFBKSTUCJXRIKQ-AWEZNQCLSA-N 1 0 260.724 3.454 1 0 CGAFRO CCCC[N@@H+]1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12 ZINC000045255794 175336586 /nfs/dbraw/zinc/33/65/86/175336586.db2.gz RAQDULZLQRNSQF-QZTJIDSGSA-N 1 0 289.419 3.323 1 0 CGAFRO Cc1ccccc1Sc1ccc2c(c1)N1CC[NH2+]C[C@H]1C2 ZINC000071294527 176112098 /nfs/dbraw/zinc/11/20/98/176112098.db2.gz BWJVVDXMXAHTNJ-OAHLLOKOSA-N 1 0 296.439 3.481 1 0 CGAFRO C=COCCC[NH2+]Cc1coc(-c2ccc(C)cc2)n1 ZINC000072185849 176335635 /nfs/dbraw/zinc/33/56/35/176335635.db2.gz COBQKURSGVMWCG-UHFFFAOYSA-N 1 0 272.348 3.290 1 0 CGAFRO CO[C@H]1CC[N@H+](Cc2ccoc2)[C@@H]1Cc1ccccc1 ZINC000299842465 333187752 /nfs/dbraw/zinc/18/77/52/333187752.db2.gz GSDHSKMHFDOCJZ-SJORKVTESA-N 1 0 271.360 3.112 1 0 CGAFRO COc1ccc(C[C@@H]2c3ccc(OC)cc3CC[N@H+]2C)cc1 ZINC000033832734 560088253 /nfs/dbraw/zinc/08/82/53/560088253.db2.gz HHYXHNSYWAYIPS-LJQANCHMSA-N 1 0 297.398 3.476 1 0 biogenic,in-vitro CGAFRO C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000001699599 560184055 /nfs/dbraw/zinc/18/40/55/560184055.db2.gz YQYVFVRQLZMJKJ-IGNZVWTISA-N 1 0 271.404 3.326 1 0 in-vitro CGAFRO c1ncc(Cc2ccc(OCC[NH+]3CCCC3)cc2)s1 ZINC000013805447 581092005 /nfs/dbraw/zinc/09/20/05/581092005.db2.gz CUOVSRHGTNJBTE-UHFFFAOYSA-N 1 0 288.416 3.209 1 0 CGAFRO C[C@@H](O)C[N@H+]1C[C@H]2c3ccccc3Nc3ccccc3[C@H]2C1 ZINC000095585271 185012951 /nfs/dbraw/zinc/01/29/51/185012951.db2.gz YYQAYXMWMPNPOG-XYPHTWIQSA-N 1 0 294.398 3.307 1 0 CGAFRO COC[C@H](c1ccc(F)c(Cl)c1)C1CC[NH2+]CC1 ZINC000096914813 185128950 /nfs/dbraw/zinc/12/89/50/185128950.db2.gz CLUSUWZTCMHKGO-LBPRGKRZSA-N 1 0 271.763 3.209 1 0 CGAFRO CC[NH2+][C@@H](C)[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013453604 170551356 /nfs/dbraw/zinc/55/13/56/170551356.db2.gz SFZYWXSZPTUECO-MAUKXSAKSA-N 1 0 297.398 3.301 1 0 CGAFRO CN(C)CC[NH2+][C@@H]1CC2c3ccccc3C1c1ccccc12 ZINC000022042711 171349968 /nfs/dbraw/zinc/34/99/68/171349968.db2.gz ZPTCJEGLQRQVPK-IOJLRTSASA-N 1 0 292.426 3.187 1 0 CGAFRO CC(C)[NH2+]C[C@H](O)[C@H](C)Oc1ccc(Cl)c(Cl)c1 ZINC000028226855 171552171 /nfs/dbraw/zinc/55/21/71/171552171.db2.gz SIGOCSKFCWYAGY-ZANVPECISA-N 1 0 292.206 3.120 1 0 CGAFRO CCCC(=O)N(c1ccccc1)[C@@H]1CCC[C@@H]1[NH+](C)C ZINC000028242517 171553171 /nfs/dbraw/zinc/55/31/71/171553171.db2.gz WXUYDVKXRRSZAF-JKSUJKDBSA-N 1 0 274.408 3.302 1 0 CGAFRO Cc1cc2ccc(-c3cccc(C[NH3+])c3)cc2nc1N ZINC000045229350 175334273 /nfs/dbraw/zinc/33/42/73/175334273.db2.gz MMYLNAFOYBHJNB-UHFFFAOYSA-N 1 0 263.344 3.251 1 0 CGAFRO CC(=O)Nc1ccc(C[C@H]2Cc3ccccc3[C@@H]2[NH3+])cc1 ZINC000045355840 175361942 /nfs/dbraw/zinc/36/19/42/175361942.db2.gz DABDOSUSRIKRCF-MAUKXSAKSA-N 1 0 280.371 3.060 1 0 CGAFRO COc1cccc(-c2nc(C[NH2+][C@@H](C)C(C)C)co2)c1 ZINC000072182170 176335007 /nfs/dbraw/zinc/33/50/07/176335007.db2.gz SPGZNGCZHUIXGB-LBPRGKRZSA-N 1 0 274.364 3.484 1 0 CGAFRO C[NH+](C)CCn1c(=O)cc(-c2ccccc2)c2ccccc21 ZINC000095590019 185014182 /nfs/dbraw/zinc/01/41/82/185014182.db2.gz NMSFCMGAVJTZIR-UHFFFAOYSA-N 1 0 292.382 3.230 1 0 CGAFRO COc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CC[NH2+]C1 ZINC000095590131 185014568 /nfs/dbraw/zinc/01/45/68/185014568.db2.gz WDFMVSDPRALOJK-QAPCUYQASA-N 1 0 283.371 3.425 1 0 CGAFRO C(=C/c1ccccc1)\Cn1cc(C2CC[NH2+]CC2)cn1 ZINC000585142860 346725352 /nfs/dbraw/zinc/72/53/52/346725352.db2.gz JJROMQBOMCETDQ-QPJJXVBHSA-N 1 0 267.376 3.064 2 0 CGAFRO OCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 ZINC000006118638 170176964 /nfs/dbraw/zinc/17/69/64/170176964.db2.gz WNTAGROULYXPJU-CMDGGOBGSA-N 1 0 276.359 3.290 1 0 CGAFRO [NH3+]CCCNc1nc(-c2ccccc2)cc2ncccc21 ZINC000013489154 170555517 /nfs/dbraw/zinc/55/55/17/170555517.db2.gz RXBLOPKSKORQAR-UHFFFAOYSA-N 1 0 278.359 3.058 1 0 CGAFRO CN(C)CC[NH2+][C@H]1CC2c3ccccc3C1c1ccccc12 ZINC000022042707 171350356 /nfs/dbraw/zinc/35/03/56/171350356.db2.gz ZPTCJEGLQRQVPK-GPJFCIFZSA-N 1 0 292.426 3.187 1 0 CGAFRO CN(C)C1=[NH+][C@H](c2ccccc2)c2ccccc2C1 ZINC000026572815 171492878 /nfs/dbraw/zinc/49/28/78/171492878.db2.gz OKEUUDCSIZVSEN-QGZVFWFLSA-N 1 0 250.345 3.292 1 0 CGAFRO Cc1cccc(NC(=O)CC23CCC[NH+]2CCC3)c1C ZINC000027843272 171533210 /nfs/dbraw/zinc/53/32/10/171533210.db2.gz HXTMCYPLGPKCJD-UHFFFAOYSA-N 1 0 272.392 3.260 1 0 CGAFRO c1cc2c(OCC[NH+]3CCCC3)nc3ccsc3n2c1 ZINC000040395525 174252780 /nfs/dbraw/zinc/25/27/80/174252780.db2.gz ZYRRVDCNWAYYOY-UHFFFAOYSA-N 1 0 287.388 3.024 1 0 CGAFRO C[N@@H+]1CCc2cc(O)ccc2CCc2ccccc2C1 ZINC000045351223 175361491 /nfs/dbraw/zinc/36/14/91/175361491.db2.gz MVWVAUAORDNVHV-UHFFFAOYSA-N 1 0 267.372 3.165 1 0 CGAFRO CC(=O)Nc1ccc(C[C@H]2Cc3ccccc3[C@H]2[NH3+])cc1 ZINC000045355847 175362202 /nfs/dbraw/zinc/36/22/02/175362202.db2.gz DABDOSUSRIKRCF-YJBOKZPZSA-N 1 0 280.371 3.060 1 0 CGAFRO Nc1cc(Cc2ccccn2)[nH+]c(-c2ccccc2)c1 ZINC000071416554 176160555 /nfs/dbraw/zinc/16/05/55/176160555.db2.gz WZEQSJJCKDZYHS-UHFFFAOYSA-N 1 0 261.328 3.317 1 0 CGAFRO CCc1ccc(N)cc1Nc1[nH]cc(-c2cccnc2)[nH+]1 ZINC000045505932 523960593 /nfs/dbraw/zinc/96/05/93/523960593.db2.gz MZVLYPPXFOUHLM-UHFFFAOYSA-N 1 0 279.347 3.360 1 0 CGAFRO Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CC[NH2+]C1 ZINC000048999048 525752102 /nfs/dbraw/zinc/75/21/02/525752102.db2.gz VJADHLVJCCCGKY-ZDUSSCGKSA-N 1 0 294.826 3.109 1 0 in-vitro CGAFRO [NH3+]Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 ZINC000066078974 527250164 /nfs/dbraw/zinc/25/01/64/527250164.db2.gz DGOJCFUIEZCQIB-UHFFFAOYSA-N 1 0 283.400 3.400 1 0 CGAFRO CC[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004521569 574412306 /nfs/dbraw/zinc/41/23/06/574412306.db2.gz WFJNHVWTKZUUTR-RAKLQZGLSA-N 1 0 296.414 3.389 1 0 endogenous,in-man CGAFRO C[NH2+]C1CN(C2c3ccccc3C3(CC3)c3ccccc32)C1 ZINC000169335421 188659544 /nfs/dbraw/zinc/65/95/44/188659544.db2.gz OGXHBAODTGQLFS-UHFFFAOYSA-N 1 0 290.410 3.073 1 0 CGAFRO O[C@]12c3ccccc3[C@H]1CCCC[C@H]2[NH+]1CCCC1 ZINC000005847263 170146739 /nfs/dbraw/zinc/14/67/39/170146739.db2.gz WTENQFRPWYJQHG-BRWVUGGUSA-N 1 0 257.377 3.010 1 0 CGAFRO COc1ccc([C@H](C[NH+](C)C)c2ccccc2)cc1OC ZINC000026012751 171470656 /nfs/dbraw/zinc/47/06/56/171470656.db2.gz BTBLVFGEOKGQTG-MRXNPFEDSA-N 1 0 285.387 3.397 1 0 CGAFRO CC(C)[NH2+][C@@H](C)[C@H](O)c1cccc(C(F)(F)F)c1 ZINC000027656111 171527658 /nfs/dbraw/zinc/52/76/58/171527658.db2.gz OAKULTSQRQVERI-CABZTGNLSA-N 1 0 261.287 3.125 1 0 CGAFRO c1cc2c(cccc2OCCC[NH2+]C2CCCC2)[nH]1 ZINC000028823872 171576479 /nfs/dbraw/zinc/57/64/79/171576479.db2.gz IYOLOIDWTZSJFT-UHFFFAOYSA-N 1 0 258.365 3.469 1 0 in-vivo CGAFRO [NH3+]Cc1csc(Nc2cccc3ccccc32)n1 ZINC000040556616 174330812 /nfs/dbraw/zinc/33/08/12/174330812.db2.gz CZMREIBAMCZGIT-UHFFFAOYSA-N 1 0 255.346 3.499 1 0 CGAFRO CSC[C@H]1[C@@H]2C[NH2+]C[C@]12c1ccc(Cl)c(Cl)c1 ZINC000045356673 175361992 /nfs/dbraw/zinc/36/19/92/175361992.db2.gz UJQCJTWDIZLQBH-OUJBWJOFSA-N 1 0 288.243 3.443 1 0 CGAFRO C[N@@H+]1CCCc2cc(O)ccc2Cc2ccccc2C1 ZINC000045358425 175362008 /nfs/dbraw/zinc/36/20/08/175362008.db2.gz CYPJQZCDRFFIJS-UHFFFAOYSA-N 1 0 267.372 3.361 1 0 CGAFRO FC(F)(F)c1ccc(C[N+]2=CN3CCCC[C@@H]3C2)cc1 ZINC000072105106 176315827 /nfs/dbraw/zinc/31/58/27/176315827.db2.gz JMTFAARUCUSVSU-CQSZACIVSA-N 1 0 283.317 3.114 1 0 CGAFRO NC(=[NH2+])N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000072170810 176333284 /nfs/dbraw/zinc/33/32/84/176333284.db2.gz IYKXXWDIZKGVQR-OAHLLOKOSA-N 1 0 298.777 3.385 1 0 CGAFRO C[C@@H]1CCC[N@@H+]1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072185384 176335620 /nfs/dbraw/zinc/33/56/20/176335620.db2.gz DGABMOOTCFCBKC-LLVKDONJSA-N 1 0 258.321 3.032 1 0 CGAFRO [NH3+][C@H]1CCc2ccccc2[C@@H](CCc2ccccc2)C1=O ZINC000095566035 185010019 /nfs/dbraw/zinc/01/00/19/185010019.db2.gz QZHQEXZNDVMZBY-MSOLQXFVSA-N 1 0 279.383 3.246 1 0 CGAFRO O=c1oc2ccc(C(F)(F)F)cc2cc1C[NH+]1CCCC1 ZINC000103269035 185823756 /nfs/dbraw/zinc/82/37/56/185823756.db2.gz LUDBNRIKUAJOOY-UHFFFAOYSA-N 1 0 297.276 3.408 1 0 CGAFRO C[NH2+]CCN(C)c1nc(-c2cccs2)nc2ccccc21 ZINC000036382080 397606453 /nfs/dbraw/zinc/60/64/53/397606453.db2.gz XKMQGXUGGQEXNF-UHFFFAOYSA-N 1 0 298.415 3.014 1 0 CGAFRO CCC(=O)O[C@]1(c2ccccc2)CC[N@H+](C)CC1(C)C ZINC000005768353 170138806 /nfs/dbraw/zinc/13/88/06/170138806.db2.gz PFZSYLCEKSFNST-KRWDZBQOSA-N 1 0 275.392 3.197 1 0 CGAFRO CCCC[C@@H]1Cc2cc3c(cc2[C@H]1[NH+](C)C)OCO3 ZINC000005821931 170144214 /nfs/dbraw/zinc/14/42/14/170144214.db2.gz FMKSZNRPQIUWSG-BZNIZROVSA-N 1 0 261.365 3.381 1 0 CGAFRO COc1cc2c(cc1OC)[C@@H]1CCC[N@@H+]1C(C)(C)C2 ZINC000020807634 171273068 /nfs/dbraw/zinc/27/30/68/171273068.db2.gz IZVBCHIGADVWGP-ZDUSSCGKSA-N 1 0 261.365 3.175 1 0 CGAFRO Cc1ccc(C2([NH+](C)C)CCC3(CC2)OCCO3)cc1 ZINC000027433353 171517308 /nfs/dbraw/zinc/51/73/08/171517308.db2.gz VULFZIXTFAMXFT-UHFFFAOYSA-N 1 0 275.392 3.069 1 0 CGAFRO c1ccc(CC[C@H](Cc2ccccc2)N2CC[NH2+]CC2)cc1 ZINC000036093258 172437255 /nfs/dbraw/zinc/43/72/55/172437255.db2.gz OGFNNMZMCOBWPR-HXUWFJFHSA-N 1 0 294.442 3.136 1 0 in-vivo CGAFRO CCOc1cc2c(cc1Cl)[C@H](C)[C@@H]1C[NH2+]C[C@H]21 ZINC000036270534 172565056 /nfs/dbraw/zinc/56/50/56/172565056.db2.gz HLNCOTOWVOPTNR-KPXOXKRLSA-N 1 0 251.757 3.159 1 0 CGAFRO Cc1ccc(CCCC[NH+]2CCC(CO)CC2)cc1 ZINC000045257554 175336796 /nfs/dbraw/zinc/33/67/96/175336796.db2.gz VTDHRHRPPVJGSU-UHFFFAOYSA-N 1 0 261.409 3.022 1 0 in-vivo CGAFRO COc1ccc(C[C@H]2Cc3ccccc3[C@@H]2[NH3+])c(OC)c1 ZINC000045335483 175360681 /nfs/dbraw/zinc/36/06/81/175360681.db2.gz HBQQZAWCHCOPEA-RDTXWAMCSA-N 1 0 283.371 3.119 1 0 CGAFRO CN1OC[C@@H]2C[NH2+][C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21 ZINC000061942327 524031304 /nfs/dbraw/zinc/03/13/04/524031304.db2.gz WSMIMWIUYXTITR-FHWLQOOXSA-N 1 0 294.398 3.250 3 0 CGAFRO CCCC[NH+]1CCC2(CC1)Cc1ccccc1C(=O)O2 ZINC000026146001 171473173 /nfs/dbraw/zinc/47/31/73/171473173.db2.gz ONRODLIQCXGZGD-UHFFFAOYSA-N 1 0 273.376 3.034 1 0 CGAFRO COc1cccc(C2=C[C@@H]3CC[C@@H](C3)[C@@H]2[NH+](C)C)c1 ZINC000027656264 171527687 /nfs/dbraw/zinc/52/76/87/171527687.db2.gz FTDCKLXWWPNZFR-IFIJOSMWSA-N 1 0 257.377 3.439 1 0 CGAFRO [NH3+]C[C@H]1C[C@@H]1c1cccc(NC(=O)c2ccccc2)c1 ZINC000034893522 171891399 /nfs/dbraw/zinc/89/13/99/171891399.db2.gz MTHPVODUNVGFJI-GDBMZVCRSA-N 1 0 266.344 3.001 1 0 CGAFRO Cc1oc2ccc3c(C)cc(=O)n(CC[NH+](C)C)c3c2c1C ZINC000040422335 174257910 /nfs/dbraw/zinc/25/79/10/174257910.db2.gz GNIUPCBELMXVQV-UHFFFAOYSA-N 1 0 298.386 3.235 1 0 CGAFRO Oc1cc2c(cc1Cl)CC[NH+]=C(NC1CCCCC1)N2 ZINC000045320389 175359011 /nfs/dbraw/zinc/35/90/11/175359011.db2.gz FENXAMQVYPFMJJ-UHFFFAOYSA-N 1 0 293.798 3.292 1 0 CGAFRO Cc1ccc(Sc2ccc3c(c2)N2CC[NH2+]C[C@H]2C3)cc1 ZINC000071296079 176112216 /nfs/dbraw/zinc/11/22/16/176112216.db2.gz YBTSCTHXWDQAOS-OAHLLOKOSA-N 1 0 296.439 3.481 1 0 CGAFRO CC(C)(C)c1ccc(C[N+]2=CN3CCCC[C@H]3C2)cc1 ZINC000072121447 176320289 /nfs/dbraw/zinc/32/02/89/176320289.db2.gz DYNJFFBOGNNTNU-KRWDZBQOSA-N 1 0 271.428 3.393 1 0 CGAFRO C[C@H]1C[N@@H+]2CCCC[C@@H]2CN1C(=O)c1ccc(Cl)cc1 ZINC000084670021 416496209 /nfs/dbraw/zinc/49/62/09/416496209.db2.gz WNHSWMVMVBAABO-SWLSCSKDSA-N 1 0 292.810 3.039 1 0 CGAFRO C[NH+](C)CCCNC1c2ccccc2CCc2ccccc21 ZINC000299860122 572538283 /nfs/dbraw/zinc/53/82/83/572538283.db2.gz ZZQIUKYXFDLEMN-UHFFFAOYSA-N 1 0 294.442 3.416 1 0 CGAFRO NC(=[NH2+])c1ccc(-c2ccc(-c3ccco3)o2)cc1 ZINC000098083016 185684377 /nfs/dbraw/zinc/68/43/77/185684377.db2.gz QVXIOHAOIPVCMZ-UHFFFAOYSA-N 1 0 252.273 3.491 1 0 CGAFRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)CC[NH+]1CCCCC1)C2 ZINC000005903127 170152764 /nfs/dbraw/zinc/15/27/64/170152764.db2.gz WUNJCWGRLXZQTB-VKJFTORMSA-N 1 0 292.467 3.193 1 0 CGAFRO O[C@@]1(c2ccc(Cl)cc2)CC[N@@H+]2CCCC[C@H]2C1 ZINC000006093239 170175868 /nfs/dbraw/zinc/17/58/68/170175868.db2.gz LVBVOBFVWHLTBG-GJZGRUSLSA-N 1 0 265.784 3.176 1 0 CGAFRO Cn1cccc1[C@@H](O)[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000028460800 171559287 /nfs/dbraw/zinc/55/92/87/171559287.db2.gz DQAVBXMQWRMXOR-QZTJIDSGSA-N 1 0 284.403 3.286 1 0 CGAFRO CC[n+]1ccc2c(c1)[nH]c1c2cccc1Br ZINC000045357305 175362106 /nfs/dbraw/zinc/36/21/06/175362106.db2.gz LGGCQVKUIWFSII-UHFFFAOYSA-O 1 0 276.157 3.391 1 0 CGAFRO COc1cc(F)ccc1-c1cncc([C@@H]2CCC[NH2+]2)c1 ZINC000071331134 176124726 /nfs/dbraw/zinc/12/47/26/176124726.db2.gz VZBXSRQRMPXTGG-HNNXBMFYSA-N 1 0 272.323 3.321 1 0 CGAFRO O[C@H]1CC[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C1 ZINC000014886965 560227435 /nfs/dbraw/zinc/22/74/35/560227435.db2.gz YZHQOLWNBFSHQZ-NUXNZHGMSA-N 1 0 296.414 3.248 1 0 in-vitro CGAFRO C[NH2+][C@@H](Cc1ccc2c(c1)OCO2)c1ccccc1C ZINC000169326680 188658715 /nfs/dbraw/zinc/65/87/15/188658715.db2.gz HDUUPXLTIMKBCN-HNNXBMFYSA-N 1 0 269.344 3.227 1 0 CGAFRO c1cc(-c2nc3ccccc3c(NC3CC[NH2+]CC3)n2)co1 ZINC000004267066 169950664 /nfs/dbraw/zinc/95/06/64/169950664.db2.gz PXTXEFCBBWDADP-UHFFFAOYSA-N 1 0 294.358 3.054 1 0 CGAFRO CC(=O)O[C@@]1(c2ccccc2)CC[N@@H+](C)[C@H]2CCCC[C@H]21 ZINC000006493002 170206540 /nfs/dbraw/zinc/20/65/40/170206540.db2.gz TYRBZUUHADCCGQ-FGTMMUONSA-N 1 0 287.403 3.339 1 0 CGAFRO C[C@H]1CCC[C@H](C)[NH+]1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000006576755 170215461 /nfs/dbraw/zinc/21/54/61/170215461.db2.gz VBRPHTQWMPRTIL-KCQAQPDRSA-N 1 0 297.826 3.343 1 0 CGAFRO CCC[NH+](CCC)[C@H]1Cc2cccc3ccc(=O)n(c32)C1 ZINC000013452291 170551522 /nfs/dbraw/zinc/55/15/22/170551522.db2.gz TZJYXVGLMBIOAB-INIZCTEOSA-N 1 0 284.403 3.048 1 0 CGAFRO CCC[NH2+][C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21 ZINC000013492218 170556459 /nfs/dbraw/zinc/55/64/59/170556459.db2.gz QHTSCZJBKOYQDW-OAHLLOKOSA-N 1 0 276.380 3.124 1 0 CGAFRO Fc1cccc(-c2cncc([C@H]3C[C@H]4CC[C@@H]3[NH2+]4)c2)c1 ZINC000029123209 171586079 /nfs/dbraw/zinc/58/60/79/171586079.db2.gz YJVJBTZMBTXMHX-ZACQAIPSSA-N 1 0 268.335 3.496 1 0 CGAFRO Cc1n(Cc2ccccc2)cc[n+]1Cc1ccccc1 ZINC000034120469 171831713 /nfs/dbraw/zinc/83/17/13/171831713.db2.gz PNKYGBKHVLUBHD-UHFFFAOYSA-N 1 0 263.364 3.181 1 0 CGAFRO Cc1cccc2c1Oc1ccccc1[C@@]1(O)CC[NH2+]C[C@@H]21 ZINC000040135817 174193796 /nfs/dbraw/zinc/19/37/96/174193796.db2.gz BKXBVNZUQILPOP-YJBOKZPZSA-N 1 0 281.355 3.065 1 0 CGAFRO Cc1ccccc1C[C@H]1c2ccc(O)cc2CC[N@H+]1C ZINC000045350004 175361609 /nfs/dbraw/zinc/36/16/09/175361609.db2.gz HKYVEEPQWZMBJJ-SFHVURJKSA-N 1 0 267.372 3.472 1 0 CGAFRO COc1ccc(C[C@H]2Cc3ccccc3[C@H]2[NH3+])cc1C ZINC000045393588 175376433 /nfs/dbraw/zinc/37/64/33/175376433.db2.gz UITJTUOHZXCXOK-YJBOKZPZSA-N 1 0 267.372 3.418 1 0 CGAFRO COC[C@]12C[C@@]1(c1ccc3ccccc3c1)CC[NH2+]C2 ZINC000070672996 176000397 /nfs/dbraw/zinc/00/03/97/176000397.db2.gz KTJHVHZJTXJNIH-QZTJIDSGSA-N 1 0 267.372 3.107 1 0 in-vivo CGAFRO Cc1ccccc1CC[n+]1ccc2ccc(O)cc2c1 ZINC000072105897 176316417 /nfs/dbraw/zinc/31/64/17/176316417.db2.gz GUFMIQUIJJBRJX-UHFFFAOYSA-O 1 0 264.348 3.384 1 0 CGAFRO COc1cccc(C[NH2+]CCC2=C3C=CC=C[C@@H]3N=C2)c1 ZINC000072136133 176322125 /nfs/dbraw/zinc/32/21/25/176322125.db2.gz UCEZGGGVCLUKSR-SFHVURJKSA-N 1 0 280.371 3.051 1 0 CGAFRO c1n[nH]cc1CCC[NH+]1CCC(OC2CCCCC2)CC1 ZINC000072584804 176415160 /nfs/dbraw/zinc/41/51/60/176415160.db2.gz ZZEXKDLQFZFNSM-UHFFFAOYSA-N 1 0 291.439 3.156 1 0 CGAFRO CC(C)(C)c1ccc(-c2ccnc(CNC(N)=[NH2+])c2)cc1 ZINC000095573827 185010289 /nfs/dbraw/zinc/01/02/89/185010289.db2.gz VLROEEVBKZERJJ-UHFFFAOYSA-N 1 0 282.391 3.029 1 0 CGAFRO O=C1C[C@H](n2ccnc2)c2c(Cl)sc(Cl)c21 ZINC000005544392 170111244 /nfs/dbraw/zinc/11/12/44/170111244.db2.gz DIFJNXNEBVTNKA-YFKPBYRVSA-N 1 0 273.144 3.427 1 0 CGAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)cc1)[N@@H+]2C ZINC000005996007 170165757 /nfs/dbraw/zinc/16/57/57/170165757.db2.gz ZEOHVQFWFVMPGM-BYNSBNAKSA-N 1 0 293.794 3.079 1 0 CGAFRO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C)[C@H]1C ZINC000006488829 170205696 /nfs/dbraw/zinc/20/56/96/170205696.db2.gz DTGOWMMXWSNHHT-CHWSQXEVSA-N 1 0 285.391 3.473 1 0 CGAFRO [NH3+][C@@H](CSCc1ccccc1)Cc1ccccc1 ZINC000028257752 171554782 /nfs/dbraw/zinc/55/47/82/171554782.db2.gz RGMLBDDJOQIWAS-MRXNPFEDSA-N 1 0 257.402 3.490 1 0 CGAFRO c1ccc(NC2=[NH+]CCN2CC2CCCCC2)cc1 ZINC000036386647 172628868 /nfs/dbraw/zinc/62/88/68/172628868.db2.gz WZKWLAWMQBQGDU-UHFFFAOYSA-N 1 0 257.381 3.350 3 0 CGAFRO COc1ccc(F)cc1CCCC[C@H]1CC[C@@H](CC[NH3+])O1 ZINC000040393580 174252312 /nfs/dbraw/zinc/25/23/12/174252312.db2.gz KJRMGZKFHBXRRA-HOTGVXAUSA-N 1 0 295.398 3.444 1 0 CGAFRO C[C@H]1CCC[N@@H+]1Cc1coc(-c2ccc(O)cc2)n1 ZINC000072185385 176335988 /nfs/dbraw/zinc/33/59/88/176335988.db2.gz DGABMOOTCFCBKC-NSHDSACASA-N 1 0 258.321 3.032 1 0 CGAFRO CC1CC[NH+](C[C@@H](O)CO[C@H]2C[C@@H](C)CC(C)(C)C2)CC1 ZINC000013154172 276198270 /nfs/dbraw/zinc/19/82/70/276198270.db2.gz FJHWBIQXBLWHIE-ZACQAIPSSA-N 1 0 297.483 3.311 1 0 CGAFRO OCC[N@@H+]1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000095585352 185013292 /nfs/dbraw/zinc/01/32/92/185013292.db2.gz ODFLDWCDMOARBM-LBPRGKRZSA-N 1 0 286.202 3.331 1 0 CGAFRO NC(=[NH2+])N1c2ccccc2CC[C@@H]1c1ccccc1 ZINC000013780658 134690148 /nfs/dbraw/zinc/69/01/48/134690148.db2.gz GJQQHJQAYDCZEJ-OAHLLOKOSA-N 1 0 251.333 3.074 1 0 CGAFRO Cc1cccnc1NC(=O)c1ccc([C@@H]2CCC[NH2+]2)s1 ZINC000023145778 171414757 /nfs/dbraw/zinc/41/47/57/171414757.db2.gz MBQKNWBTOGRCDI-NSHDSACASA-N 1 0 287.388 3.128 1 0 CGAFRO COc1ccc2ccc(C(N)=[NH2+])cc2c1-c1ccoc1 ZINC000026829212 171500576 /nfs/dbraw/zinc/50/05/76/171500576.db2.gz KUHZANJYTBINPR-UHFFFAOYSA-N 1 0 266.300 3.392 1 0 CGAFRO C/C=C\c1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)[N@H+]3C)cc1 ZINC000027329808 171513662 /nfs/dbraw/zinc/51/36/62/171513662.db2.gz DCMSQGZJUOFZNO-OATKMPGLSA-N 1 0 299.414 3.459 1 0 CGAFRO c1nn(C2CC[NH2+]CC2)cc1-c1cc(-c2ccccc2)no1 ZINC000040428726 174258757 /nfs/dbraw/zinc/25/87/57/174258757.db2.gz QOQQEIHTIBVBCO-UHFFFAOYSA-N 1 0 294.358 3.130 1 0 CGAFRO Oc1ccccc1CC[NH2+]C[C@H]1CCc2ccccc2C1 ZINC000045190919 175326061 /nfs/dbraw/zinc/32/60/61/175326061.db2.gz SBXIEDGOLLGUKH-HNNXBMFYSA-N 1 0 281.399 3.329 1 0 CGAFRO COc1ccc2c(c1)C(=O)C(c1ccc(Cl)cc1)[N+]2=O ZINC000045253469 175336916 /nfs/dbraw/zinc/33/69/16/175336916.db2.gz FALQSTQQLBYJAU-UHFFFAOYSA-N 1 0 287.702 3.176 1 0 CGAFRO NC(=[NH2+])c1cc2ccc(OCc3cccnc3)cc2s1 ZINC000045366644 175363335 /nfs/dbraw/zinc/36/33/35/175363335.db2.gz CEPDRGRLWXECQC-UHFFFAOYSA-N 1 0 283.356 3.159 1 0 CGAFRO Cc1ccc(Sc2ccc3c(c2)N2CC[NH2+]C[C@@H]2C3)cc1 ZINC000071296078 176112051 /nfs/dbraw/zinc/11/20/51/176112051.db2.gz YBTSCTHXWDQAOS-HNNXBMFYSA-N 1 0 296.439 3.481 1 0 CGAFRO Oc1ccc2cc[n+](CCc3ccccc3)cc2c1 ZINC000071317788 176122166 /nfs/dbraw/zinc/12/21/66/176122166.db2.gz HTOWGUKERRMQSB-UHFFFAOYSA-O 1 0 250.321 3.076 1 0 CGAFRO COc1ccccc1CC[n+]1ccc2ccc(O)cc2c1 ZINC000072105445 176316595 /nfs/dbraw/zinc/31/65/95/176316595.db2.gz YWXGRSRXGUQWCG-UHFFFAOYSA-O 1 0 280.347 3.084 1 0 CGAFRO CC(C)=CCC/C(C)=C/C(=O)NCCC[NH+]1CCCC1 ZINC000095585211 185012419 /nfs/dbraw/zinc/01/24/19/185012419.db2.gz ADNBYVWWLRCDGZ-JQIJEIRASA-N 1 0 278.440 3.281 1 0 CGAFRO O=c1sc2ccccc2n1CC[NH+]1CCCCCCC1 ZINC000096916497 185130327 /nfs/dbraw/zinc/13/03/27/185130327.db2.gz CGQUKBHVBXEPRB-UHFFFAOYSA-N 1 0 290.432 3.329 1 0 CGAFRO Cc1ccc(CN2CC[NH+](C[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1 ZINC000169294967 372627941 /nfs/dbraw/zinc/62/79/41/372627941.db2.gz UHGCEAWGKVKSQP-XUVXKRRUSA-N 1 0 296.458 3.325 1 0 CGAFRO C[C@@H]1Cn2c(=O)[nH]c3cccc(c32)C[N@@H+]1CC1=CCCCC1 ZINC000006488726 170205378 /nfs/dbraw/zinc/20/53/78/170205378.db2.gz NTTISRXMLYQVIC-CYBMUJFWSA-N 1 0 297.402 3.446 1 0 CGAFRO COc1cccc(OC)c1-c1cccc(CC[NH+](C)C)c1 ZINC000028821758 171576450 /nfs/dbraw/zinc/57/64/50/171576450.db2.gz KEZANYAKTRIHDI-UHFFFAOYSA-N 1 0 285.387 3.475 1 0 CGAFRO C[C@@H]1CC[C@]23CC[N@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]3C1 ZINC000040461410 174270462 /nfs/dbraw/zinc/27/04/62/174270462.db2.gz YYMMTLGSPVPZOZ-IUHNQTRMSA-N 1 0 271.404 3.326 1 0 CGAFRO CC(C)N(C(=O)c1ccc2ccccc2c1)[C@@H]1CC[NH2+]C1 ZINC000045253456 175336717 /nfs/dbraw/zinc/33/67/17/175336717.db2.gz ZQHFQDYTXXQENI-QGZVFWFLSA-N 1 0 282.387 3.052 1 0 in-vivo CGAFRO O=C(NCc1ccc(C2CCCCC2)cc1)[C@@H]1CCC[NH2+]1 ZINC000049070846 526656721 /nfs/dbraw/zinc/65/67/21/526656721.db2.gz UGKWLNNFKQWNLO-KRWDZBQOSA-N 1 0 286.419 3.103 1 0 CGAFRO CCCC[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1C ZINC000096923187 185130676 /nfs/dbraw/zinc/13/06/76/185130676.db2.gz NPULCXWRRAUQLC-AWEZNQCLSA-N 1 0 263.381 3.423 1 0 CGAFRO Clc1ccc(C2(OCc3ccccc3)C[NH2+]C2)cc1 ZINC000096924139 185130969 /nfs/dbraw/zinc/13/09/69/185130969.db2.gz MLQZECCOZKEPOW-UHFFFAOYSA-N 1 0 273.763 3.355 1 0 CGAFRO CC(C)=C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C(C)C ZINC000101649749 185752984 /nfs/dbraw/zinc/75/29/84/185752984.db2.gz JNZGJEFHKJIDMP-OAHLLOKOSA-N 1 0 285.391 3.094 1 0 CGAFRO Cc1ccc(CN2CC[NH+](C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)cc1 ZINC000169294966 372627475 /nfs/dbraw/zinc/62/74/75/372627475.db2.gz UHGCEAWGKVKSQP-ZCNNSNEGSA-N 1 0 296.458 3.325 1 0 CGAFRO Cc1cc(-c2cccs2)nc(SCC[NH+](C)C)n1 ZINC000006070199 170173727 /nfs/dbraw/zinc/17/37/27/170173727.db2.gz DUUQLRLDHNNRDX-UHFFFAOYSA-N 1 0 279.434 3.167 1 0 CGAFRO CCCCSc1cc(OC)c(C[C@H](C)[NH3+])cc1OC ZINC000013641742 170572019 /nfs/dbraw/zinc/57/20/19/170572019.db2.gz GHEFZUSLOGYDQM-NSHDSACASA-N 1 0 283.437 3.486 1 0 CGAFRO NC(=O)c1ccc([C@H]2C[N@@H+]3CCC[C@@H]3c3ccccc32)cc1 ZINC000026669126 171495265 /nfs/dbraw/zinc/49/52/65/171495265.db2.gz PNBYGRIYUJBWBP-QZTJIDSGSA-N 1 0 292.382 3.068 1 0 CGAFRO Clc1ncc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)cc1Br ZINC000029554735 171603246 /nfs/dbraw/zinc/60/32/46/171603246.db2.gz SWSZAZYKMMORJZ-WEDXCCLWSA-N 1 0 287.588 3.105 1 0 CGAFRO CCCc1noc(-c2cc3c(cccc3CC[NH+](C)C)[nH]2)n1 ZINC000040566730 174337792 /nfs/dbraw/zinc/33/77/92/174337792.db2.gz ZAVZBIPECTVAJE-UHFFFAOYSA-N 1 0 298.390 3.275 1 0 CGAFRO COc1ccc(SC)c2c1C[C@H]1[C@@H](CCC[N@@H+]1C)C2 ZINC000040719813 174385465 /nfs/dbraw/zinc/38/54/65/174385465.db2.gz ZWRNUMXSOYNFFQ-FZMZJTMJSA-N 1 0 277.433 3.226 1 0 CGAFRO CC(C)[NH+](CCOc1ccc2ccc(=O)oc2c1)C(C)C ZINC000071280470 176108600 /nfs/dbraw/zinc/10/86/00/176108600.db2.gz SWKGYAODMVBUDQ-UHFFFAOYSA-N 1 0 289.375 3.291 1 0 CGAFRO C[NH2+]CC[C@H]1Cc2ccccc2N(c2ccccc2)C1=O ZINC000028526267 134514467 /nfs/dbraw/zinc/51/44/67/134514467.db2.gz VROMWSWPRNOJJN-HNNXBMFYSA-N 1 0 280.371 3.133 1 0 CGAFRO COc1ccc2c(c1)[C@@H](c1ccc(N)cc1)[C@@H]1CCC[NH2+][C@H]21 ZINC000002017634 169767820 /nfs/dbraw/zinc/76/78/20/169767820.db2.gz KNVPOZMDXCHACQ-YTQUADARSA-N 1 0 294.398 3.464 1 0 CGAFRO C[C@H]1Cn2c(=O)[nH]c3cccc(c32)C[N@@H+]1CC1=CCCCC1 ZINC000006495353 170207349 /nfs/dbraw/zinc/20/73/49/170207349.db2.gz NTTISRXMLYQVIC-ZDUSSCGKSA-N 1 0 297.402 3.446 1 0 CGAFRO C[C@H](Oc1ccc(-c2ccccc2)cc1)C1=[NH+]CCN1 ZINC000013471596 170553161 /nfs/dbraw/zinc/55/31/61/170553161.db2.gz BMADMFMZLCOPBY-ZDUSSCGKSA-N 1 0 266.344 3.123 1 0 CGAFRO CCCCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 ZINC000026718181 171496449 /nfs/dbraw/zinc/49/64/49/171496449.db2.gz OOAZQBSCEOCQRM-UHFFFAOYSA-O 1 0 283.351 3.103 1 0 CGAFRO O[C@@H]1[C@@H]2CC[C@H]1C[C@@H]2[NH+]1CCC(c2ccccc2)CC1 ZINC000028237005 171552881 /nfs/dbraw/zinc/55/28/81/171552881.db2.gz KWMJNDJFOCZIBT-MHORFTMASA-N 1 0 271.404 3.025 1 0 CGAFRO CC(C)[NH2+][C@H](C)[C@@H](O)COc1cccc2sccc21 ZINC000028769156 171574354 /nfs/dbraw/zinc/57/43/54/171574354.db2.gz ZLLLMMUAKRZBAP-YPMHNXCESA-N 1 0 279.405 3.028 1 0 CGAFRO C[NH2+]CCCN1Cc2cccc3c2N(CC3)c2ccccc21 ZINC000028771234 171574556 /nfs/dbraw/zinc/57/45/56/171574556.db2.gz DZLNCIZNGRUVQF-UHFFFAOYSA-N 1 0 293.414 3.310 1 0 CGAFRO c1cc([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)cs1 ZINC000029333357 171593911 /nfs/dbraw/zinc/59/39/11/171593911.db2.gz XZSHCZMEDNBMLU-AWEZNQCLSA-N 1 0 254.358 3.465 1 0 CGAFRO [NH3+]C[C@@H]1CC[C@H](CCc2cccc3ccccc32)O1 ZINC000034605359 171845691 /nfs/dbraw/zinc/84/56/91/171845691.db2.gz QLXIMJBRAWACSR-HOTGVXAUSA-N 1 0 255.361 3.279 1 0 in-vivo CGAFRO Fc1ccc(CCN2CC[NH+]=C2Nc2ccccc2)cc1 ZINC000036386657 172628898 /nfs/dbraw/zinc/62/88/98/172628898.db2.gz PMYOKFFHPKINLA-UHFFFAOYSA-N 1 0 283.350 3.152 3 0 CGAFRO CC1(C)C=C(C(=O)NCc2ccc(Cl)cc2)C(C)(C)[NH2+]1 ZINC000040639363 174363577 /nfs/dbraw/zinc/36/35/77/174363577.db2.gz IKZURMYWWVKFFL-UHFFFAOYSA-N 1 0 292.810 3.043 1 0 CGAFRO Oc1ccccc1CC[NH2+][C@@H]1CCc2ccccc2C1 ZINC000045231412 175334811 /nfs/dbraw/zinc/33/48/11/175334811.db2.gz LVZGHVNKVPUEQR-QGZVFWFLSA-N 1 0 267.372 3.082 1 0 CGAFRO COc1ccc(C[C@H]2Cc3ccccc3[C@@H]2[NH3+])cc1 ZINC000045355823 175362088 /nfs/dbraw/zinc/36/20/88/175362088.db2.gz DNRDNVNRBCTZOW-WMLDXEAASA-N 1 0 253.345 3.110 1 0 CGAFRO CCC[NH+](CCC)[C@H]1Cc2ccc3nc(N)sc3c2C1 ZINC000013813263 581094246 /nfs/dbraw/zinc/09/42/46/581094246.db2.gz BAJOTSCRNKRKED-LBPRGKRZSA-N 1 0 289.448 3.468 1 0 CGAFRO C[C@@H]1CCCC[N@@H+]1Cc1ccc(N2CCCC2=O)cc1 ZINC000095590550 185013691 /nfs/dbraw/zinc/01/36/91/185013691.db2.gz KQGXGHHNRQQELD-CQSZACIVSA-N 1 0 272.392 3.188 1 0 CGAFRO O=C(Nc1ccccc1Cl)OCC[NH+]1CCCCC1 ZINC000005847483 170146543 /nfs/dbraw/zinc/14/65/43/170146543.db2.gz OUHJQURVTSMAKY-UHFFFAOYSA-N 1 0 282.771 3.374 1 0 CGAFRO COc1ccc([C@H]2C[N@H+](C)Cc3sccc32)cc1OC ZINC000038157577 174135161 /nfs/dbraw/zinc/13/51/61/174135161.db2.gz ATXNYGFVEXTBIG-CYBMUJFWSA-N 1 0 289.400 3.343 1 0 CGAFRO Clc1ccc(C[N+]2=CN3CCCC[C@H]3C2)c(Cl)c1 ZINC000072105235 176316239 /nfs/dbraw/zinc/31/62/39/176316239.db2.gz KRVFOZRFNQGUKU-ZDUSSCGKSA-N 1 0 284.210 3.402 1 0 CGAFRO CCCC[N@@H+]1CCC[C@H]1C(=O)Nc1ccccc1CC ZINC000096927321 185130892 /nfs/dbraw/zinc/13/08/92/185130892.db2.gz OUHXNGGSADPDMH-INIZCTEOSA-N 1 0 274.408 3.452 1 0 CGAFRO CCCC[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1C ZINC000096923186 185131495 /nfs/dbraw/zinc/13/14/95/185131495.db2.gz NPULCXWRRAUQLC-CQSZACIVSA-N 1 0 263.381 3.423 1 0 CGAFRO CC[C@@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004521568 529409073 /nfs/dbraw/zinc/40/90/73/529409073.db2.gz WFJNHVWTKZUUTR-OHHBCXFOSA-N 1 0 296.414 3.389 1 0 endogenous,in-man CGAFRO C[NH2+][C@H](Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000169326695 188658459 /nfs/dbraw/zinc/65/84/59/188658459.db2.gz ANBHVUVIIAWGBE-CQSZACIVSA-N 1 0 273.307 3.058 1 0 CGAFRO C[NH2+][C@@H](Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 ZINC000169326694 188658562 /nfs/dbraw/zinc/65/85/62/188658562.db2.gz ANBHVUVIIAWGBE-AWEZNQCLSA-N 1 0 273.307 3.058 1 0 CGAFRO CC1=C[C@@H](C)[C@H]2CO[C@@H](c3ccc[n+](C)c3)[C@@H]1[C@@H]2C ZINC000000519513 391910833 /nfs/dbraw/zinc/91/08/33/391910833.db2.gz JHAJBRWIERGXKC-BCJPGKFFSA-N 1 0 258.385 3.047 1 0 CGAFRO CCC[NH+](CCC)C1Cc2c(c(OC)ccc2OC)C1 ZINC000005832833 170144981 /nfs/dbraw/zinc/14/49/81/170144981.db2.gz FPAHQTSJKYIURQ-UHFFFAOYSA-N 1 0 277.408 3.293 1 0 CGAFRO O[C@@]12c3ccccc3[C@H]1CCCC[C@H]2[NH+]1CCCC1 ZINC000005847251 170146610 /nfs/dbraw/zinc/14/66/10/170146610.db2.gz WTENQFRPWYJQHG-ZACQAIPSSA-N 1 0 257.377 3.010 1 0 CGAFRO O[C@@]1(c2cccc(Cl)c2)CC[N@@H+]2CCCC[C@@H]2C1 ZINC000006092393 170175762 /nfs/dbraw/zinc/17/57/62/170175762.db2.gz NSYPKASBYLRUNW-CABCVRRESA-N 1 0 265.784 3.176 1 0 CGAFRO C[C@H](Oc1cccc(-c2ccccc2)c1)C1=[NH+]CCN1 ZINC000013471591 170553459 /nfs/dbraw/zinc/55/34/59/170553459.db2.gz XAVXPMOXUGYYNI-ZDUSSCGKSA-N 1 0 266.344 3.123 1 0 CGAFRO CCCCSc1nccnc1[C@H]1C[NH+]2CCC1CC2 ZINC000013605365 170568530 /nfs/dbraw/zinc/56/85/30/170568530.db2.gz XUTVZEFLAKJGLE-ZDUSSCGKSA-N 1 0 277.437 3.178 1 0 CGAFRO [NH2+]=C1N[C@H](c2ccc(F)cc2)Cc2cccc(Cl)c21 ZINC000025979612 171469365 /nfs/dbraw/zinc/46/93/65/171469365.db2.gz MIUMJBLHBWQZPJ-ZDUSSCGKSA-N 1 0 274.726 3.482 1 0 CGAFRO C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@@H](N2CCCCC2)C1 ZINC000038344810 174140943 /nfs/dbraw/zinc/14/09/43/174140943.db2.gz KMGQNUYJWJFJQG-HNNXBMFYSA-N 1 0 294.826 3.061 1 0 CGAFRO CC(=O)Nc1ccc2nc([C@@H](C)CC[NH+](C)C)ccc2c1 ZINC000043021269 174944750 /nfs/dbraw/zinc/94/47/50/174944750.db2.gz ZELSIHBGHYKVRU-LBPRGKRZSA-N 1 0 285.391 3.248 1 0 CGAFRO COc1cc(F)ccc1-c1cncc([C@H]2CCC[NH2+]2)c1 ZINC000071331136 176124720 /nfs/dbraw/zinc/12/47/20/176124720.db2.gz VZBXSRQRMPXTGG-OAHLLOKOSA-N 1 0 272.323 3.321 1 0 CGAFRO Fc1cccc(-c2cncc(C[NH2+]C3CCC3)n2)c1F ZINC000071332393 176125541 /nfs/dbraw/zinc/12/55/41/176125541.db2.gz NYDKCLYBYBHYAW-UHFFFAOYSA-N 1 0 275.302 3.064 1 0 CGAFRO CCC[NH+](CCC)[C@H]1Cc2cc3nc(N)sc3cc2C1 ZINC000003979507 581094205 /nfs/dbraw/zinc/09/42/05/581094205.db2.gz REAPOTFJKWYQFW-ZDUSSCGKSA-N 1 0 289.448 3.468 1 0 CGAFRO COc1ccc2c(c1)C[N@@H+](C)C[C@H]2c1ccccc1 ZINC000095558491 185009770 /nfs/dbraw/zinc/00/97/70/185009770.db2.gz DBOZEPCLJKANCL-KRWDZBQOSA-N 1 0 253.345 3.273 1 0 CGAFRO FC(F)(F)c1cncc(C2=C[C@H]3C[NH2+]C[C@@H](C2)C3)c1 ZINC000095576452 185010988 /nfs/dbraw/zinc/01/09/88/185010988.db2.gz DNTSAGFCYYBUKZ-VHSXEESVSA-N 1 0 268.282 3.113 1 0 CGAFRO CCC[N@@H+]1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1 ZINC000095613096 185016466 /nfs/dbraw/zinc/01/64/66/185016466.db2.gz BGOUDELNHREMBL-IRXDYDNUSA-N 1 0 275.392 3.220 1 0 CGAFRO C[N@@H+]1CC[C@]23CCCC[C@@H]2[C@H]1Cc1ccc(O)cc13 ZINC000000001616 368269953 /nfs/dbraw/zinc/26/99/53/368269953.db2.gz JAQUASYNZVUNQP-DJIMGWMZSA-N 1 0 257.377 3.080 1 0 in-vivo CGAFRO CN(C)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@@H+](C)CC3 ZINC000003801205 169913460 /nfs/dbraw/zinc/91/34/60/169913460.db2.gz YVDZNYZIFGWCEP-NEWSRXKRSA-N 1 0 284.447 3.441 1 0 CGAFRO CCC[NH+](CCC)CCc1cc(OC)ccc1OC ZINC000026506028 171489522 /nfs/dbraw/zinc/48/95/22/171489522.db2.gz RFSYRRRKRUSKHF-UHFFFAOYSA-N 1 0 265.397 3.368 1 0 CGAFRO c1ccc(Cc2sc3ncccc3c2C2=[NH+]CCN2)cc1 ZINC000028871838 171579194 /nfs/dbraw/zinc/57/91/94/171579194.db2.gz KXHCXYYWXWLRNL-UHFFFAOYSA-N 1 0 293.395 3.237 1 0 CGAFRO CCc1ccccc1O[C@H]1c2ccccc2CO[C@H]1C[NH2+]C ZINC000040424384 174258277 /nfs/dbraw/zinc/25/82/77/174258277.db2.gz OBPAJKUDOWNRDR-OALUTQOASA-N 1 0 297.398 3.487 1 0 CGAFRO CC[C@@H]1CC(=O)NN=C1c1ccc(Nc2cc[nH+]cc2)cc1 ZINC000040467018 174275336 /nfs/dbraw/zinc/27/53/36/174275336.db2.gz RJWWBVBWBWLVFY-GFCCVEGCSA-N 1 0 294.358 3.075 1 0 CGAFRO COc1ccc2c(c1)CC[N@@H+](C)Cc1ccccc1CC2 ZINC000045349304 175361755 /nfs/dbraw/zinc/36/17/55/175361755.db2.gz SXNYQFGWYSVRLE-UHFFFAOYSA-N 1 0 281.399 3.468 1 0 CGAFRO COc1ccc(C[C@H]2Cc3ccccc3[C@@H]2[NH3+])cc1C ZINC000045393580 175376158 /nfs/dbraw/zinc/37/61/58/175376158.db2.gz UITJTUOHZXCXOK-MAUKXSAKSA-N 1 0 267.372 3.418 1 0 CGAFRO Cc1cccc(Sc2ccc3c(c2)N2CC[NH2+]C[C@@H]2C3)c1 ZINC000071281736 176108918 /nfs/dbraw/zinc/10/89/18/176108918.db2.gz DDQVUJBVMCTIEI-HNNXBMFYSA-N 1 0 296.439 3.481 1 0 CGAFRO COc1ccc2cc[n+](CCc3ccccc3)cc2c1 ZINC000071295988 176112076 /nfs/dbraw/zinc/11/20/76/176112076.db2.gz QCYRSYFQDNQOLJ-UHFFFAOYSA-N 1 0 264.348 3.379 1 0 CGAFRO CC(C)N(C(=O)O[C@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000071341585 176130695 /nfs/dbraw/zinc/13/06/95/176130695.db2.gz QCTSRLYZXNHQPV-INIZCTEOSA-N 1 0 288.391 3.132 1 0 CGAFRO Cc1cccc(Cn2c3ccccc3nc2[C@H](C)[NH3+])c1 ZINC000072142419 176323333 /nfs/dbraw/zinc/32/33/33/176323333.db2.gz FBHBZYRKERXZKQ-ZDUSSCGKSA-N 1 0 265.360 3.413 1 0 CGAFRO COc1ccc2c(c1)C[N@@H+](C)C[C@@H]2c1ccccc1 ZINC000095558492 185008869 /nfs/dbraw/zinc/00/88/69/185008869.db2.gz DBOZEPCLJKANCL-QGZVFWFLSA-N 1 0 253.345 3.273 1 0 CGAFRO CCC[NH+]1CCC(n2c3ccc(Cl)cc3[nH]c2=O)CC1 ZINC000095563219 185010098 /nfs/dbraw/zinc/01/00/98/185010098.db2.gz BTJHDQFIFDTGOW-UHFFFAOYSA-N 1 0 293.798 3.030 1 0 CGAFRO CC[NH+](CC)C[C@H]1CCc2c(OC)ccc(Cl)c2C1=O ZINC000169319218 188657220 /nfs/dbraw/zinc/65/72/20/188657220.db2.gz VZBWCWBCDKOTMS-LLVKDONJSA-N 1 0 295.810 3.436 1 0 CGAFRO Cc1cccc(CCN2C(N(C)C)=[NH+]C[C@@H]2CC(C)C)c1 ZINC000036386699 172628484 /nfs/dbraw/zinc/62/84/84/172628484.db2.gz PNMGWKUTSZIXNN-KRWDZBQOSA-N 1 0 287.451 3.185 3 0 CGAFRO Cc1cccc(C)c1OC[C@H]([NH3+])Cc1ccccc1 ZINC000038437313 174141168 /nfs/dbraw/zinc/14/11/68/174141168.db2.gz ZAEMMWJTFWLIMU-MRXNPFEDSA-N 1 0 255.361 3.252 1 0 CGAFRO CCc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1C[NH2+]C ZINC000040424489 174258415 /nfs/dbraw/zinc/25/84/15/174258415.db2.gz OBPAJKUDOWNRDR-MOPGFXCFSA-N 1 0 297.398 3.487 1 0 CGAFRO COc1ccc2c(c1)[N+](=O)C(c1ccc(Cl)cc1)C2=O ZINC000045245287 175336422 /nfs/dbraw/zinc/33/64/22/175336422.db2.gz VSDIJEHTIPVEHO-UHFFFAOYSA-N 1 0 287.702 3.176 1 0 CGAFRO COc1ccc(C[C@@H]2Cc3ccccc3[C@H]2[NH3+])cc1C ZINC000045393584 175376117 /nfs/dbraw/zinc/37/61/17/175376117.db2.gz UITJTUOHZXCXOK-QAPCUYQASA-N 1 0 267.372 3.418 1 0 CGAFRO Clc1ccc(C[N+]2=CN3CCCC[C@@H]3C2)c(Cl)c1 ZINC000072105234 176316266 /nfs/dbraw/zinc/31/62/66/176316266.db2.gz KRVFOZRFNQGUKU-CYBMUJFWSA-N 1 0 284.210 3.402 1 0 CGAFRO C[NH2+]CCC[C@@]1(c2ccccc2)OCc2ccccc21 ZINC000005996322 170165761 /nfs/dbraw/zinc/16/57/61/170165761.db2.gz IODDIRNVZLCLED-SFHVURJKSA-N 1 0 267.372 3.460 1 0 CGAFRO CN(C(=O)c1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1[NH+](C)C ZINC000027561705 171521857 /nfs/dbraw/zinc/52/18/57/171521857.db2.gz VATXTTIUXCECJO-GJZGRUSLSA-N 1 0 294.826 3.285 1 0 CGAFRO CCC[NH+](CCC)CCc1cccc2[nH]c(=O)sc21 ZINC000034161191 171833109 /nfs/dbraw/zinc/83/31/09/171833109.db2.gz ZAHKGALZXMOXJH-UHFFFAOYSA-N 1 0 278.421 3.254 1 0 in-vivo CGAFRO CCCN(C(=O)O[C@H]1C[NH+]2CCC1CC2)c1ccccc1 ZINC000071340243 176129809 /nfs/dbraw/zinc/12/98/09/176129809.db2.gz OJZRLJIPACRTSA-INIZCTEOSA-N 1 0 288.391 3.134 1 0 CGAFRO C[C@H]([NH3+])c1nc2ccccc2n1Cc1cccc(F)c1 ZINC000072116622 176318634 /nfs/dbraw/zinc/31/86/34/176318634.db2.gz JOUGWVNMDMWUJS-NSHDSACASA-N 1 0 269.323 3.243 1 0 CGAFRO Cc1cc(C)c(C)c(C[N+]2=CN3CCCC[C@H]3C2)c1C ZINC000072121445 176320264 /nfs/dbraw/zinc/32/02/64/176320264.db2.gz FXBHZADZSQRBHC-KRWDZBQOSA-N 1 0 271.428 3.329 1 0 CGAFRO CCC(=O)c1c(O)cccc1OCCC[NH+]1CCCCC1 ZINC000095560246 185009032 /nfs/dbraw/zinc/00/90/32/185009032.db2.gz KDWFDLYNKKWHBW-UHFFFAOYSA-N 1 0 291.391 3.240 1 0 CGAFRO O=c1sc2ccccc2n1CCC[NH+]1CCCCCC1 ZINC000096916100 185130361 /nfs/dbraw/zinc/13/03/61/185130361.db2.gz UWTZJGJBIRFIML-UHFFFAOYSA-N 1 0 290.432 3.329 1 0 CGAFRO C[NH2+]C[C@@H](O)[C@@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000169322458 188658188 /nfs/dbraw/zinc/65/81/88/188658188.db2.gz XAHPFAUPRBDGPG-CVEARBPZSA-N 1 0 275.779 3.052 1 0 CGAFRO CCCCNc1ccc2c(c1)N1CC[N@H+](CC3CC3)[C@@H](C2)C1 ZINC000027852144 134751029 /nfs/dbraw/zinc/75/10/29/134751029.db2.gz OTCIBQJJETYTIY-SFHVURJKSA-N 1 0 299.462 3.355 1 0 CGAFRO CC(C)=CC[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](C)[C@@H]1C ZINC000006488767 170205594 /nfs/dbraw/zinc/20/55/94/170205594.db2.gz DTGOWMMXWSNHHT-QWHCGFSZSA-N 1 0 285.391 3.473 1 0 CGAFRO C[NH2+]C1CN(C2c3ccccc3C=Cc3ccccc32)C1 ZINC000019368469 170777963 /nfs/dbraw/zinc/77/79/63/170777963.db2.gz QXEKDUPWUCYSFM-UHFFFAOYSA-N 1 0 276.383 3.163 1 0 CGAFRO O[C@@H](c1ccnc2c(Cl)cccc12)[C@H]1CCCC[NH2+]1 ZINC000027525390 171519404 /nfs/dbraw/zinc/51/94/04/171519404.db2.gz HCQBIDHITBJYIX-HIFRSBDPSA-N 1 0 276.767 3.064 1 0 CGAFRO O[C@@H]1/C(=C/c2ccccc2)CC[C@H]1C[NH+]1CCCCC1 ZINC000040423619 174258559 /nfs/dbraw/zinc/25/85/59/174258559.db2.gz KFJXQMSIGIXMGN-SHJQCXLZSA-N 1 0 271.404 3.327 1 0 CGAFRO Cc1cccc(-c2nc(C)cc(Nc3cc[nH+]cc3)n2)n1 ZINC000042921278 174916811 /nfs/dbraw/zinc/91/68/11/174916811.db2.gz QQWPUZDBNNDUNZ-UHFFFAOYSA-N 1 0 277.331 3.294 1 0 CGAFRO Oc1ccccc1CC[NH2+]C[C@@H]1CCc2ccccc2C1 ZINC000045190922 175326443 /nfs/dbraw/zinc/32/64/43/175326443.db2.gz SBXIEDGOLLGUKH-OAHLLOKOSA-N 1 0 281.399 3.329 1 0 CGAFRO Nc1nccc2cc(C[NH2+]CCc3ccccc3)ccc21 ZINC000066100857 527567340 /nfs/dbraw/zinc/56/73/40/527567340.db2.gz ACQAMOITEMIUTC-UHFFFAOYSA-N 1 0 277.371 3.149 1 0 CGAFRO CCC[NH+](CCC)[C@@H]1Cc2ccc3nc(N)sc3c2C1 ZINC000013813260 581094254 /nfs/dbraw/zinc/09/42/54/581094254.db2.gz BAJOTSCRNKRKED-GFCCVEGCSA-N 1 0 289.448 3.468 1 0 CGAFRO CN(C)c1nc(=[N+]2CCc3ccccc3C2)ss1 ZINC000005811587 170142467 /nfs/dbraw/zinc/14/24/67/170142467.db2.gz IVSFEQFIVBBLCO-UHFFFAOYSA-N 1 0 278.426 3.114 1 0 CGAFRO CCC[C@]12CC[N@H+](C)[C@H](Cc3ccc(O)cc31)[C@@H]2C ZINC000005840767 170145688 /nfs/dbraw/zinc/14/56/88/170145688.db2.gz PHYSVAGMEKNYFE-JCURWCKSSA-N 1 0 259.393 3.326 1 0 CGAFRO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CC[NH+](C)C)O2 ZINC000006068893 170173608 /nfs/dbraw/zinc/17/36/08/170173608.db2.gz DYNIOWJSSKCSFL-KRWDZBQOSA-N 1 0 277.408 3.353 1 0 CGAFRO Nc1cccc([C@H]2c3ccccc3[C@H]3[NH2+]CCC[C@H]32)c1 ZINC000027443684 171517683 /nfs/dbraw/zinc/51/76/83/171517683.db2.gz WGOPNFQXUSGBOU-OKZBNKHCSA-N 1 0 264.372 3.455 1 0 CGAFRO CC(C)[NH2+]C[C@H](O)[C@@H](C)Oc1ccc(Cl)c(Cl)c1 ZINC000028226847 171551885 /nfs/dbraw/zinc/55/18/85/171551885.db2.gz SIGOCSKFCWYAGY-RNCFNFMXSA-N 1 0 292.206 3.120 1 0 CGAFRO COc1ccc2cc([C@@](C)(O)CC[NH+](C)C)ccc2c1 ZINC000038241893 174137286 /nfs/dbraw/zinc/13/72/86/174137286.db2.gz POONFQAWROMMSW-KRWDZBQOSA-N 1 0 273.376 3.008 1 0 CGAFRO C[NH2+]C[C@H](O)[C@H](c1ccccc1)n1c(C)cc2ccccc21 ZINC000038247807 174138253 /nfs/dbraw/zinc/13/82/53/174138253.db2.gz YNZNOMFLFOSBEA-OALUTQOASA-N 1 0 294.398 3.119 1 0 CGAFRO Clc1ccc([C@H](C2COCOC2)[NH+]2CCCCC2)cc1 ZINC000039215603 174166363 /nfs/dbraw/zinc/16/63/63/174166363.db2.gz WUPDMEULJDOPJW-MRXNPFEDSA-N 1 0 295.810 3.488 1 0 CGAFRO CCC[NH2+][C@@H](c1ccccc1)[C@H](CO)Oc1ccccc1 ZINC000040430755 174259960 /nfs/dbraw/zinc/25/99/60/174259960.db2.gz MIDQNUVUXUKYOF-ROUUACIJSA-N 1 0 285.387 3.167 1 0 CGAFRO Cc1cc(=O)[nH]nc1-c1ccc(Nc2cc[nH+]cc2)cc1 ZINC000040466905 174274749 /nfs/dbraw/zinc/27/47/49/174274749.db2.gz KIILPDPUHDWIOI-UHFFFAOYSA-N 1 0 278.315 3.296 1 0 CGAFRO COc1ccc(F)cc1CCCC[C@H]1CC[C@H](C[NH3+])O1 ZINC000040849154 174420121 /nfs/dbraw/zinc/42/01/21/174420121.db2.gz XPMTXFPUXPYNCB-LSDHHAIUSA-N 1 0 281.371 3.053 1 0 CGAFRO Cc1cc(C)c(C[n+]2cn(C)c3ccccc32)c(C)c1 ZINC000072105215 176316617 /nfs/dbraw/zinc/31/66/17/176316617.db2.gz NQVZHJFKHGQJDB-UHFFFAOYSA-N 1 0 265.380 3.439 1 0 CGAFRO [NH3+][C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1/C=C/c1ccccc1 ZINC000072141001 176323336 /nfs/dbraw/zinc/32/33/36/176323336.db2.gz ORGBMGHMYGGRCQ-SNOKEQIZSA-N 1 0 298.773 3.096 1 0 CGAFRO CCO[C@@H](c1ccc(Cl)c(Cl)c1)C1C[NH2+]C1 ZINC000095555170 185008628 /nfs/dbraw/zinc/00/86/28/185008628.db2.gz BTTOTVJMLUUAJV-LBPRGKRZSA-N 1 0 260.164 3.290 1 0 CGAFRO CC(C)Oc1cncc(C2=C[C@@H]3C[C@H](C2)C[N@H+](C)C3)c1 ZINC000095573391 185010103 /nfs/dbraw/zinc/01/01/03/185010103.db2.gz XKGJHXYHHLQEGC-UONOGXRCSA-N 1 0 272.392 3.224 1 0 CGAFRO Cc1cc(C)c2c(C[NH+]3CCCC3)cc(=O)oc2c1 ZINC000095567556 185010110 /nfs/dbraw/zinc/01/01/10/185010110.db2.gz KWNAEZFTQAQAMS-UHFFFAOYSA-N 1 0 257.333 3.006 3 0 CGAFRO O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cscc21 ZINC000095603176 185015078 /nfs/dbraw/zinc/01/50/78/185015078.db2.gz MELWOGYBHRQDIQ-UHFFFAOYSA-N 1 0 299.395 3.410 1 0 CGAFRO OC[C@H](c1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1 ZINC000096914818 185129187 /nfs/dbraw/zinc/12/91/87/185129187.db2.gz DFTUMNXENRXPEC-NSHDSACASA-N 1 0 274.191 3.069 1 0 CGAFRO Fc1ccccc1N1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000004333458 368543331 /nfs/dbraw/zinc/54/33/31/368543331.db2.gz FIMZBUXFQJJCLW-PMPSAXMXSA-N 1 0 286.394 3.160 1 0 CGAFRO CCC[NH+](CCC)[C@@H]1CCc2c(O)ccc(O)c2C1 ZINC000029571355 171604687 /nfs/dbraw/zinc/60/46/87/171604687.db2.gz HNUHBOIRIFFCFN-GFCCVEGCSA-N 1 0 263.381 3.077 1 0 CGAFRO CC[NH2+][C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000038276932 174138000 /nfs/dbraw/zinc/13/80/00/174138000.db2.gz SHQZJHBOZNBBDB-INIZCTEOSA-N 1 0 265.360 3.456 1 0 CGAFRO COc1ccc([C@@]23C[N@H+](C)C[C@@H]2CCCC3)cc1OC ZINC000072112081 176317805 /nfs/dbraw/zinc/31/78/05/176317805.db2.gz ANLYZSJGJNCZJB-WMLDXEAASA-N 1 0 275.392 3.077 1 0 CGAFRO COC[C@H](c1cccc(Cl)c1)C1CC[NH2+]CC1 ZINC000096914809 185129533 /nfs/dbraw/zinc/12/95/33/185129533.db2.gz CVZSPCRLZUDYPH-AWEZNQCLSA-N 1 0 253.773 3.070 1 0 CGAFRO C[NH2+]CCC[C@]1(c2ccccc2)OCc2ccccc21 ZINC000005996327 170165974 /nfs/dbraw/zinc/16/59/74/170165974.db2.gz IODDIRNVZLCLED-GOSISDBHSA-N 1 0 267.372 3.460 1 0 CGAFRO COc1cc2c(cc1F)[C@@H](c1ccccc1)[C@H]([NH+](C)C)C2 ZINC000013642439 170572221 /nfs/dbraw/zinc/57/22/21/170572221.db2.gz TZMGWTPIONNBMP-SJLPKXTDSA-N 1 0 285.362 3.453 1 0 CGAFRO Cn1c2c(c3cnc4cc(Cl)ccc4c31)C[NH2+]CC2 ZINC000013831138 170601985 /nfs/dbraw/zinc/60/19/85/170601985.db2.gz GWFSAMNLAUTECD-UHFFFAOYSA-N 1 0 271.751 3.026 1 0 CGAFRO C[NH+](C)C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CO ZINC000026956733 171504293 /nfs/dbraw/zinc/50/42/93/171504293.db2.gz FOEHAAUAFQEKHL-VCAKUFKGSA-N 1 0 293.410 3.064 1 0 CGAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc21 ZINC000035905573 172425034 /nfs/dbraw/zinc/42/50/34/172425034.db2.gz OGJYXTXOUOYPDQ-MOPGFXCFSA-N 1 0 294.398 3.119 1 0 CGAFRO Cc1cccc(C)c1OC[C@@H]([NH3+])Cc1ccccc1 ZINC000038437314 174141523 /nfs/dbraw/zinc/14/15/23/174141523.db2.gz ZAEMMWJTFWLIMU-INIZCTEOSA-N 1 0 255.361 3.252 1 0 CGAFRO CN(C)c1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)[N@@H+](C)CC3 ZINC000038601926 174149293 /nfs/dbraw/zinc/14/92/93/174149293.db2.gz YVDZNYZIFGWCEP-BHIYHBOVSA-N 1 0 284.447 3.441 1 0 CGAFRO C[NH2+]C[C@]1(OC)Cc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040379382 174250173 /nfs/dbraw/zinc/25/01/73/174250173.db2.gz IFOBTLHRUXGTFC-RBUKOAKNSA-N 1 0 297.398 3.276 1 0 CGAFRO C[NH+](C)C[C@H](O)[C@H](c1ccccc1)n1ccc2ccccc21 ZINC000045317514 175358159 /nfs/dbraw/zinc/35/81/59/175358159.db2.gz HOYMQTQKCIHRHI-OALUTQOASA-N 1 0 294.398 3.153 1 0 CGAFRO Cc1cc(N)nc2ccc(-c3cccc(C[NH3+])c3)cc12 ZINC000045322579 175359923 /nfs/dbraw/zinc/35/99/23/175359923.db2.gz SQJIWIRHUXHHPI-UHFFFAOYSA-N 1 0 263.344 3.251 1 0 CGAFRO COc1ccc(C[C@@H]2Cc3ccccc3[C@@H]2[NH3+])cc1C ZINC000045393576 175376206 /nfs/dbraw/zinc/37/62/06/175376206.db2.gz UITJTUOHZXCXOK-CRAIPNDOSA-N 1 0 267.372 3.418 1 0 CGAFRO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000011617112 277796019 /nfs/dbraw/zinc/79/60/19/277796019.db2.gz URMJPEDTGXJUMD-UGUYLWEFSA-N 1 0 285.472 3.213 1 0 CGAFRO [NH3+]CCCNc1nc(-c2cccs2)cc2ncccc21 ZINC000013489148 170555372 /nfs/dbraw/zinc/55/53/72/170555372.db2.gz KNJVMUQIMMIFRX-UHFFFAOYSA-N 1 0 284.388 3.119 1 0 CGAFRO O=c1cc(C[N@@H+]2CCc3ccccc3C2)c2ccccc2[nH]1 ZINC000020177964 171043616 /nfs/dbraw/zinc/04/36/16/171043616.db2.gz JOMYJXCMUQEYBI-UHFFFAOYSA-N 1 0 290.366 3.086 1 0 CGAFRO CC(C)[NH2+][C@H](C)[C@@H](O)c1cccc(C(F)(F)F)c1 ZINC000027656109 171527844 /nfs/dbraw/zinc/52/78/44/171527844.db2.gz OAKULTSQRQVERI-BXKDBHETSA-N 1 0 261.287 3.125 1 0 CGAFRO CC(C)[NH2+][C@@H](C)[C@H](O)COc1ccc(Cl)c(Cl)c1 ZINC000028767509 171573820 /nfs/dbraw/zinc/57/38/20/171573820.db2.gz SNSQZHLHDOUPRV-TVQRCGJNSA-N 1 0 292.206 3.120 1 0 CGAFRO CCc1cc2c(ccc3c(C)nn(C[C@H](C)[NH3+])c23)o1 ZINC000029125317 171586681 /nfs/dbraw/zinc/58/66/81/171586681.db2.gz FGCNHKJSCKKGSX-VIFPVBQESA-N 1 0 257.337 3.001 1 0 CGAFRO C[NH2+]C[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C ZINC000040379319 174250316 /nfs/dbraw/zinc/25/03/16/174250316.db2.gz FHNHVNKWEHYJDJ-ROUUACIJSA-N 1 0 283.371 3.233 1 0 CGAFRO Oc1ccc(C2=CC3(CC[NH2+]CC3)Oc3ccccc32)cc1 ZINC000040429215 174258852 /nfs/dbraw/zinc/25/88/52/174258852.db2.gz OZOVJRMTVPPLSS-UHFFFAOYSA-N 1 0 293.366 3.339 1 0 in-vivo CGAFRO Cc1c2ccccc2n2c1[C@H]1[NH2+]CCN(C(C)C)[C@@H]1CC2 ZINC000040488804 174290168 /nfs/dbraw/zinc/29/01/68/174290168.db2.gz QCZANTLREKLBPK-SJORKVTESA-N 1 0 283.419 3.077 1 0 CGAFRO c1[nH]nc2ccc([C@]3(Cc4ccccc4)CC[NH2+]C3)cc12 ZINC000042887535 174902040 /nfs/dbraw/zinc/90/20/40/174902040.db2.gz CGANQTTYLGBMNA-SFHVURJKSA-N 1 0 277.371 3.037 1 0 CGAFRO COc1ccc(C[C@@H]2Cc3ccccc3[C@@H]2[NH3+])c(OC)c1 ZINC000045335480 175360651 /nfs/dbraw/zinc/36/06/51/175360651.db2.gz HBQQZAWCHCOPEA-KBXCAEBGSA-N 1 0 283.371 3.119 1 0 CGAFRO Cc1cc(C)c(C[N+]2=CN3CCCC[C@@H]3C2)c(C)c1 ZINC000072120482 176319664 /nfs/dbraw/zinc/31/96/64/176319664.db2.gz YTDRMCVOAMJQPR-MRXNPFEDSA-N 1 0 257.401 3.021 1 0 CGAFRO COC[C@H]1CCC[N@@H+]1Cc1coc(-c2ccccc2C)n1 ZINC000072180111 176334457 /nfs/dbraw/zinc/33/44/57/176334457.db2.gz OKKLJQGQHJCHKM-OAHLLOKOSA-N 1 0 286.375 3.261 1 0 CGAFRO Fc1ccc2[nH]cc(C[C@H]3C[NH+]4CCC3CC4)c2c1 ZINC000095607656 185016182 /nfs/dbraw/zinc/01/61/82/185016182.db2.gz ARDBCTUWVKDCPI-ZDUSSCGKSA-N 1 0 258.340 3.191 1 0 CGAFRO OC1(c2ccc(OCCC[NH+]3CCCCC3)cc2)CCC1 ZINC000096904668 185127442 /nfs/dbraw/zinc/12/74/42/185127442.db2.gz BAKVWBWMIZFNAP-UHFFFAOYSA-N 1 0 289.419 3.313 1 0 CGAFRO Cc1cc(C)c2ncc([C@@H](O)C[C@@H]3CCCC[NH2+]3)cc2c1 ZINC000169338152 188659197 /nfs/dbraw/zinc/65/91/97/188659197.db2.gz VNABFSVFFDMXSK-IRXDYDNUSA-N 1 0 284.403 3.417 1 0 CGAFRO C[NH+](C)C[C@@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC000005524384 170108151 /nfs/dbraw/zinc/10/81/51/170108151.db2.gz WEFSAWMOULABAO-CPQFKCLQSA-N 1 0 287.403 3.363 3 0 CGAFRO COc1cc2ccc(C)nc2c(N[C@H](C)CCC[NH3+])c1 ZINC000005931184 170157299 /nfs/dbraw/zinc/15/72/99/170157299.db2.gz RIVBUNKYECBISH-LLVKDONJSA-N 1 0 273.380 3.091 1 0 CGAFRO CC(C)=CC[N@H+]1Cc2c3c(ccc2C)[nH]c(=O)n3C[C@@H]1C ZINC000006523031 170209307 /nfs/dbraw/zinc/20/93/07/170209307.db2.gz SRXHAHDKMWLWJV-ZDUSSCGKSA-N 1 0 285.391 3.221 1 0 CGAFRO Cc1cc(C)cc(COC[C@H]([NH3+])Cc2ccccc2)c1 ZINC000026273361 171477519 /nfs/dbraw/zinc/47/75/19/171477519.db2.gz DZQBGZPXSVUSTJ-GOSISDBHSA-N 1 0 269.388 3.390 1 0 CGAFRO C(\c1cc(-c2ccccc2)no1)=C1/C[NH+]2CCC1CC2 ZINC000026671750 171495959 /nfs/dbraw/zinc/49/59/59/171495959.db2.gz YEWKXOVRQPTZSH-GDNBJRDFSA-N 1 0 266.344 3.451 1 0 CGAFRO COC(=O)/C=C/[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000028225583 171551752 /nfs/dbraw/zinc/55/17/52/171551752.db2.gz SPDGRJFNAKCDPM-INLHYVGYSA-N 1 0 299.414 3.291 1 0 CGAFRO Cc1cc2c(s1)C[N@H+](C)C[C@H]2c1ccc(O)cc1 ZINC000038157555 174134465 /nfs/dbraw/zinc/13/44/65/174134465.db2.gz WYVRMOFIAKWKNH-AWEZNQCLSA-N 1 0 259.374 3.339 1 0 CGAFRO CCCCc1ccc(-c2c(N)nc(N)[nH+]c2CC)cc1 ZINC000045321120 175358778 /nfs/dbraw/zinc/35/87/78/175358778.db2.gz IIYIXDYTFYKMFZ-UHFFFAOYSA-N 1 0 270.380 3.213 1 0 CGAFRO COc1ccc(C[C@@H]2Cc3ccccc3[C@H]2[NH3+])c(OC)c1 ZINC000045335486 175360811 /nfs/dbraw/zinc/36/08/11/175360811.db2.gz HBQQZAWCHCOPEA-KSSFIOAISA-N 1 0 283.371 3.119 1 0 CGAFRO Cc1nc[nH]c1[C@@H]1C[C@H]1C[NH2+]Cc1ccc(Cl)cc1 ZINC000045394337 175376364 /nfs/dbraw/zinc/37/63/64/175376364.db2.gz HEAXBETWXPYFMF-GXTWGEPZSA-N 1 0 275.783 3.265 1 0 CGAFRO Cc1cccc(Sc2ccc3c(c2)N2CC[NH2+]C[C@H]2C3)c1 ZINC000071281738 176108842 /nfs/dbraw/zinc/10/88/42/176108842.db2.gz DDQVUJBVMCTIEI-OAHLLOKOSA-N 1 0 296.439 3.481 1 0 CGAFRO FC(F)(F)c1ccc(C[N+]2=CN3CCCC[C@H]3C2)cc1 ZINC000072105107 176316076 /nfs/dbraw/zinc/31/60/76/176316076.db2.gz JMTFAARUCUSVSU-AWEZNQCLSA-N 1 0 283.317 3.114 1 0 CGAFRO COc1ccccc1O[C@@H](c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000095587769 185012932 /nfs/dbraw/zinc/01/29/32/185012932.db2.gz WDFMVSDPRALOJK-YJBOKZPZSA-N 1 0 283.371 3.425 1 0 CGAFRO [NH3+]CC1CCN(c2nc3ccccc3c3c2CCCC3)CC1 ZINC000001658452 134637083 /nfs/dbraw/zinc/63/70/83/134637083.db2.gz UUAKCBNXSFFFOQ-UHFFFAOYSA-N 1 0 295.430 3.289 3 0 CGAFRO Nc1ccc([C@@H]2c3ccccc3[C@H]3[NH2+]CCC[C@@H]23)cc1 ZINC000005162729 170072772 /nfs/dbraw/zinc/07/27/72/170072772.db2.gz WRODVCIVODHZFB-RCCFBDPRSA-N 1 0 264.372 3.455 1 0 CGAFRO COc1cccc(-c2cccc(NC3=[NH+]CCN3)c2C)c1 ZINC000013487082 170555555 /nfs/dbraw/zinc/55/55/55/170555555.db2.gz TXGBOXITEIMPJU-UHFFFAOYSA-N 1 0 281.359 3.042 1 0 CGAFRO C[C@H](Oc1ccccc1-c1ccsc1)C1=[NH+]CCN1 ZINC000013585567 170566194 /nfs/dbraw/zinc/56/61/94/170566194.db2.gz IAIZHDGEGFGNMO-NSHDSACASA-N 1 0 272.373 3.184 1 0 CGAFRO CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccccc1)[N@@H+]2C ZINC000028260317 171554400 /nfs/dbraw/zinc/55/44/00/171554400.db2.gz DIUKYLDNTDXXKT-KLZNWCGWSA-N 1 0 257.377 3.232 1 0 CGAFRO CC[C@H]([NH3+])Cc1cc(OC)c(C(C)C)cc1OC ZINC000029397849 171597011 /nfs/dbraw/zinc/59/70/11/171597011.db2.gz VKDJBDSWDPWPQW-LBPRGKRZSA-N 1 0 251.370 3.107 1 0 CGAFRO FC(F)(F)c1cccc([C@H]2CC[C@H]3C[NH2+]C[C@H]32)c1 ZINC000038157683 174135043 /nfs/dbraw/zinc/13/50/43/174135043.db2.gz SFVFRPBFBCBTST-CYZMBNFOSA-N 1 0 255.283 3.418 1 0 CGAFRO O[C@H]1CC2=C(CC=CC2)[C@H]1CCC[NH+]1CCCCC1 ZINC000039219931 174166071 /nfs/dbraw/zinc/16/60/71/174166071.db2.gz IPXUZGBNXVITGO-SJORKVTESA-N 1 0 261.409 3.280 1 0 CGAFRO Oc1ccccc1CC[NH2+][C@H]1CCc2ccccc2C1 ZINC000045231408 175334944 /nfs/dbraw/zinc/33/49/44/175334944.db2.gz LVZGHVNKVPUEQR-KRWDZBQOSA-N 1 0 267.372 3.082 1 0 CGAFRO COc1cc2cc[n+](CCc3ccccc3)cc2cc1OC ZINC000071282066 176108554 /nfs/dbraw/zinc/10/85/54/176108554.db2.gz WARFHSIYHYUCKO-UHFFFAOYSA-N 1 0 294.374 3.387 1 0 CGAFRO CCC[C@@]1(C(=O)c2ccc3[nH]ccc3c2)CCC[NH2+]1 ZINC000062225333 520946705 /nfs/dbraw/zinc/94/67/05/520946705.db2.gz PMWJXJVDUJHXHT-INIZCTEOSA-N 1 0 256.349 3.273 1 0 CGAFRO OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[NH2+]C1 ZINC000095580711 185011247 /nfs/dbraw/zinc/01/12/47/185011247.db2.gz XXTLAOZBJDRYIU-AWEZNQCLSA-N 1 0 288.218 3.387 1 0 CGAFRO COC[C@@H](c1ccc(F)c(Cl)c1)C1CC[NH2+]CC1 ZINC000096914812 185129089 /nfs/dbraw/zinc/12/90/89/185129089.db2.gz CLUSUWZTCMHKGO-GFCCVEGCSA-N 1 0 271.763 3.209 1 0 CGAFRO C[N@@H+]1CCc2cccc3c2[C@H]1Cc1c(O)cccc1-3 ZINC000005966970 170163682 /nfs/dbraw/zinc/16/36/82/170163682.db2.gz DHEGCVSPEQBWJL-OAHLLOKOSA-N 1 0 251.329 3.144 1 0 CGAFRO CC1(C)CCc2c(c3cccc4c3n2CC[NH2+]C4)C1 ZINC000026579167 171494066 /nfs/dbraw/zinc/49/40/66/171494066.db2.gz FTWYMFOXSVUTAO-UHFFFAOYSA-N 1 0 254.377 3.259 1 0 CGAFRO Oc1ccc2c(c1)C[C@H]([NH2+]Cc1ccccc1)CC2 ZINC000028865419 171578551 /nfs/dbraw/zinc/57/85/51/171578551.db2.gz MLXBRVYRFLILJN-MRXNPFEDSA-N 1 0 253.345 3.039 1 0 CGAFRO CCC[N@@H+]1CCC[C@H](c2ccc(OC)c(OC)c2)C1 ZINC000029250328 171592029 /nfs/dbraw/zinc/59/20/29/171592029.db2.gz CMNFYRABBDCGJH-AWEZNQCLSA-N 1 0 263.381 3.293 1 0 CGAFRO COc1ccc(F)cc1CCC[C@H]1CC[C@H](CC[NH3+])O1 ZINC000038277146 174138083 /nfs/dbraw/zinc/13/80/83/174138083.db2.gz KFFYQORCJDVDTB-LSDHHAIUSA-N 1 0 281.371 3.053 1 0 in-vitro CGAFRO C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@H](N2CCCCC2)C1 ZINC000038344809 174140813 /nfs/dbraw/zinc/14/08/13/174140813.db2.gz KMGQNUYJWJFJQG-OAHLLOKOSA-N 1 0 294.826 3.061 1 0 CGAFRO Oc1ccc2c(c1)[C@H]1CC[N@@H+](CCc3ccccc3)C[C@H]1O2 ZINC000045350228 175361506 /nfs/dbraw/zinc/36/15/06/175361506.db2.gz MYMCFTDVKHXXAW-VQIMIIECSA-N 1 0 295.382 3.185 1 0 CGAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(C)c1)[NH2+]2 ZINC000072139636 176322845 /nfs/dbraw/zinc/32/28/45/176322845.db2.gz YBVYVIFNGYOFSX-MXYBEHONSA-N 1 0 293.794 3.046 1 0 CGAFRO Cc1ccc(-c2nc(CN(C)C3CC[NH+](C)CC3)co2)cc1 ZINC000072182975 176335391 /nfs/dbraw/zinc/33/53/91/176335391.db2.gz YQMJSQZOEAMHNK-UHFFFAOYSA-N 1 0 299.418 3.176 1 0 CGAFRO CC(=O)[C@]12C[C@@]1(c1ccc(Cl)c(Cl)c1)CC[NH2+]C2 ZINC000068247508 518222509 /nfs/dbraw/zinc/22/25/09/518222509.db2.gz RYHCLMRIRKKHKV-ZIAGYGMSSA-N 1 0 284.186 3.204 1 0 CGAFRO FC(F)(F)c1cccc(C(F)(F)F)c1CC1=[NH+]CCN1 ZINC000095564134 185010432 /nfs/dbraw/zinc/01/04/32/185010432.db2.gz JBRMZMKFGQYZBS-UHFFFAOYSA-N 1 0 296.214 3.268 1 0 CGAFRO [NH3+][C@H]1CCc2ccccc2[C@H](CCc2ccccc2)C1=O ZINC000095564692 185010770 /nfs/dbraw/zinc/01/07/70/185010770.db2.gz QZHQEXZNDVMZBY-ROUUACIJSA-N 1 0 279.383 3.246 1 0 CGAFRO COc1cc2c(cc1OC)C(C)[N+](=O)[C@@H](c1ccccc1)N2 ZINC000000014171 169506588 /nfs/dbraw/zinc/50/65/88/169506588.db2.gz LVBMLBWIIAURAX-KRWDZBQOSA-N 1 0 298.342 3.147 1 0 CGAFRO Brc1ccc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)cc1 ZINC000027421293 171516803 /nfs/dbraw/zinc/51/68/03/171516803.db2.gz WMIXHXVCKLOTNW-WOPDTQHZSA-N 1 0 252.155 3.057 1 0 CGAFRO CCCc1[nH+]c(C)c2c(CCC)cnc(Nc3cc[nH]n3)n12 ZINC000029411947 171597798 /nfs/dbraw/zinc/59/77/98/171597798.db2.gz QUHURMILFNKUDF-UHFFFAOYSA-N 1 0 298.394 3.409 1 0 CGAFRO c1cc2c(O[C@H]3C[NH+]4CCC3CC4)nc3ccsc3n2c1 ZINC000040401684 174253261 /nfs/dbraw/zinc/25/32/61/174253261.db2.gz RPLQGXRQUSJZQY-AWEZNQCLSA-N 1 0 299.399 3.022 1 0 CGAFRO Cc1ccc(N(CCC(N)=[NH2+])Cc2ccccc2)cc1 ZINC000045167375 175319407 /nfs/dbraw/zinc/31/94/07/175319407.db2.gz KVQFZAMATCIOLM-UHFFFAOYSA-N 1 0 267.376 3.328 1 0 CGAFRO Nc1ccc(-c2cc(O)cc(CC[C@H]3CCCC[NH2+]3)c2)cn1 ZINC000071416325 176160293 /nfs/dbraw/zinc/16/02/93/176160293.db2.gz CGZUNDRSSBKACX-MRXNPFEDSA-N 1 0 297.402 3.111 1 0 CGAFRO COc1cccc(Cn2c3ccccc3nc2[C@H](C)[NH3+])c1 ZINC000072119738 176319590 /nfs/dbraw/zinc/31/95/90/176319590.db2.gz FRMKYIKDGPLFEF-LBPRGKRZSA-N 1 0 281.359 3.113 1 0 CGAFRO Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C(N)=[NH2+])cc1 ZINC000072175533 176334077 /nfs/dbraw/zinc/33/40/77/176334077.db2.gz ZZBZBISQLKMVIP-INIZCTEOSA-N 1 0 278.359 3.040 1 0 CGAFRO CC[C@H]1[N@H+](Cc2ccsc2)CCC[C@]12CCC(=O)N2C ZINC000299843056 333187836 /nfs/dbraw/zinc/18/78/36/333187836.db2.gz LPTAPQCLFWZXIB-ZBFHGGJFSA-N 1 0 292.448 3.114 1 0 CGAFRO CCO[C@H](c1ccc(Cl)c(Cl)c1)C1C[NH2+]C1 ZINC000095555171 185008191 /nfs/dbraw/zinc/00/81/91/185008191.db2.gz BTTOTVJMLUUAJV-GFCCVEGCSA-N 1 0 260.164 3.290 1 0 CGAFRO Cc1ccc2c(c1)-c1c(ccn1C[C@H](C)[NH3+])C2(C)C ZINC000000006387 169504874 /nfs/dbraw/zinc/50/48/74/169504874.db2.gz IPIHGDDHIVDPOJ-LBPRGKRZSA-N 1 0 254.377 3.450 1 0 investigational CGAFRO CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1[NH+](C)C ZINC000027561708 171521702 /nfs/dbraw/zinc/52/17/02/171521702.db2.gz VATXTTIUXCECJO-LSDHHAIUSA-N 1 0 294.826 3.285 1 0 CGAFRO Nc1ccccc1N1CC2(CC[NH2+]CC2)c2ccccc21 ZINC000028100001 171547397 /nfs/dbraw/zinc/54/73/97/171547397.db2.gz XFOKEIXKSMALHU-UHFFFAOYSA-N 1 0 279.387 3.042 1 0 CGAFRO COc1ccc(F)cc1CN(CC(C)C)C1CC[NH2+]CC1 ZINC000036093156 172437300 /nfs/dbraw/zinc/43/73/00/172437300.db2.gz OBYWTTLIKLJWKI-UHFFFAOYSA-N 1 0 294.414 3.044 1 0 CGAFRO Nc1[nH+]cc(Cc2ccccc2)n1Cc1ccccc1 ZINC000072105306 176316351 /nfs/dbraw/zinc/31/63/51/176316351.db2.gz IVWFWROVQMHSGM-UHFFFAOYSA-N 1 0 263.344 3.104 1 0 CGAFRO CC(=O)O[C@@H]1C[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCC[N@H+]3CCC[C@H]14 ZINC000095909257 560059962 /nfs/dbraw/zinc/05/99/62/560059962.db2.gz SZELUKCBWALJTL-PCCLBNHKSA-N 1 0 291.435 3.229 1 0 biogenic,in-vitro CGAFRO COc1ccccc1O[C@H](c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000095587499 185012622 /nfs/dbraw/zinc/01/26/22/185012622.db2.gz WDFMVSDPRALOJK-MAUKXSAKSA-N 1 0 283.371 3.425 1 0 CGAFRO CCCC[N@@H+]1CCC[C@@H]1C(=O)Nc1ccccc1C ZINC000096927498 185130814 /nfs/dbraw/zinc/13/08/14/185130814.db2.gz NWSIBAAZTRKSQG-OAHLLOKOSA-N 1 0 260.381 3.198 1 0 CGAFRO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000011617114 368593320 /nfs/dbraw/zinc/59/33/20/368593320.db2.gz URMJPEDTGXJUMD-JONQDZQNSA-N 1 0 285.472 3.213 1 0 CGAFRO CCCC[C@@H]1Cc2cc3c(cc2[C@@H]1[NH+](C)C)OCO3 ZINC000005821930 170144022 /nfs/dbraw/zinc/14/40/22/170144022.db2.gz FMKSZNRPQIUWSG-BDJLRTHQSA-N 1 0 261.365 3.381 1 0 CGAFRO OCCNc1cc(-c2ccccc2)[nH+]c2ccccc12 ZINC000006665967 170224222 /nfs/dbraw/zinc/22/42/22/170224222.db2.gz DOCVMGGTPRYWDB-UHFFFAOYSA-N 1 0 264.328 3.306 1 0 CGAFRO COc1cc(C[C@H](C)[NH3+])c(OC)cc1CCc1ccccc1 ZINC000013809597 170596559 /nfs/dbraw/zinc/59/65/59/170596559.db2.gz WZUGJMKNNAADLQ-AWEZNQCLSA-N 1 0 299.414 3.379 1 0 CGAFRO CC[NH2+][C@H]1[C@H]2[C@@H]3[C@@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@]21c1ccccc1 ZINC000027900466 171537034 /nfs/dbraw/zinc/53/70/34/171537034.db2.gz HFULMCTXLXUIOC-SCZORETFSA-N 1 0 265.400 3.064 1 0 CGAFRO [NH3+]Cc1ccncc1N(C1CCCC1)C1CCCC1 ZINC000028118123 171548034 /nfs/dbraw/zinc/54/80/34/171548034.db2.gz FDNWPXFRHLBMSY-UHFFFAOYSA-N 1 0 259.397 3.232 1 0 CGAFRO COc1ccc(SC)c2c1C[C@H]1[C@H](CCC[N@@H+]1C)C2 ZINC000040719815 174385273 /nfs/dbraw/zinc/38/52/73/174385273.db2.gz ZWRNUMXSOYNFFQ-RISCZKNCSA-N 1 0 277.433 3.226 1 0 CGAFRO NC(=[NH2+])c1ccc2cc(-c3ccc(N)cc3)ccc2c1 ZINC000043119106 174976297 /nfs/dbraw/zinc/97/62/97/174976297.db2.gz VJSLHRRTDIFZAH-UHFFFAOYSA-N 1 0 261.328 3.373 1 0 CGAFRO C[C@@H]([NH2+]C1CCCC1)C(=O)c1cccc(Cl)c1 ZINC000045245114 175336418 /nfs/dbraw/zinc/33/64/18/175336418.db2.gz RPHSTODYKZLNFU-SNVBAGLBSA-N 1 0 251.757 3.443 1 0 in-vivo CGAFRO CC(=O)Nc1ccc(C[C@@H]2Cc3ccccc3[C@@H]2[NH3+])cc1 ZINC000045355836 175362193 /nfs/dbraw/zinc/36/21/93/175362193.db2.gz DABDOSUSRIKRCF-CRAIPNDOSA-N 1 0 280.371 3.060 1 0 CGAFRO Nc1ccc(-c2cc(O)cc(CC[C@@H]3CCCC[NH2+]3)c2)cn1 ZINC000071416324 176160313 /nfs/dbraw/zinc/16/03/13/176160313.db2.gz CGZUNDRSSBKACX-INIZCTEOSA-N 1 0 297.402 3.111 1 0 CGAFRO CCC[C@]1(C(=O)c2ccc(N)c(Cl)c2)CCC[NH2+]1 ZINC000058583803 521306686 /nfs/dbraw/zinc/30/66/86/521306686.db2.gz WVZMHYCNWMCWBJ-CQSZACIVSA-N 1 0 266.772 3.027 1 0 CGAFRO C[N@H+]1Cc2cc(O)ccc2[C@@H](c2ccc(F)c(F)c2)C1 ZINC000095559820 185009418 /nfs/dbraw/zinc/00/94/18/185009418.db2.gz WBMAKFNAAWXWBA-CQSZACIVSA-N 1 0 275.298 3.248 1 0 CGAFRO CC(C)Oc1cncc(C2=C[C@H]3C[C@@H](C2)C[N@H+](C)C3)c1 ZINC000095573390 185010529 /nfs/dbraw/zinc/01/05/29/185010529.db2.gz XKGJHXYHHLQEGC-KGLIPLIRSA-N 1 0 272.392 3.224 1 0 CGAFRO C=Cc1ccnc2c(N[C@H](C)CCC[NH3+])cc(OC)cc12 ZINC000084739036 178923154 /nfs/dbraw/zinc/92/31/54/178923154.db2.gz BBYBDTPKVYHAHX-GFCCVEGCSA-N 1 0 285.391 3.426 1 0 CGAFRO CNc1cc(C)[nH+]c(N2CCC(Cc3ccccc3)CC2)n1 ZINC000074934145 369891736 /nfs/dbraw/zinc/89/17/36/369891736.db2.gz QJYGIRPYPPZXNH-UHFFFAOYSA-N 1 0 296.418 3.286 2 0 CGAFRO c1[nH]c2ccccc2c1-c1noc([C@@H]2C[NH+]3CCC2CC3)n1 ZINC000003780333 169912243 /nfs/dbraw/zinc/91/22/43/169912243.db2.gz OOLMZOZIHGDVNF-CQSZACIVSA-N 1 0 294.358 3.027 1 0 CGAFRO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CC[NH+](C)C)O2 ZINC000006068900 170173434 /nfs/dbraw/zinc/17/34/34/170173434.db2.gz DYNIOWJSSKCSFL-QGZVFWFLSA-N 1 0 277.408 3.353 1 0 CGAFRO CCCCNc1ccc(C(=O)OCCC[NH+](C)C)cc1 ZINC000029037920 171583672 /nfs/dbraw/zinc/58/36/72/171583672.db2.gz WGKKIHGKWDUPCF-UHFFFAOYSA-N 1 0 278.396 3.007 1 0 CGAFRO Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@@H]3[NH2+]4)c2)cc1 ZINC000029123249 171586910 /nfs/dbraw/zinc/58/69/10/171586910.db2.gz DQRUGLBIIAFVGG-ZACQAIPSSA-N 1 0 268.335 3.496 1 0 CGAFRO CC(=O)Nc1c(-c2ccccc2)sc2cccc[n+]21 ZINC000029411086 171597995 /nfs/dbraw/zinc/59/79/95/171597995.db2.gz VZHWBBUNGQAAPI-UHFFFAOYSA-O 1 0 269.349 3.112 1 0 CGAFRO CCc1ccccc1C[C@@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000036093219 172436828 /nfs/dbraw/zinc/43/68/28/172436828.db2.gz USQDYFAONFKQLW-FQEVSTJZSA-N 1 0 294.442 3.438 1 0 in-vivo CGAFRO COc1ccc2cc([C@](C)(O)CC[NH+](C)C)ccc2c1 ZINC000038438713 174141548 /nfs/dbraw/zinc/14/15/48/174141548.db2.gz POONFQAWROMMSW-QGZVFWFLSA-N 1 0 273.376 3.008 1 0 CGAFRO C[NH2+]Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12 ZINC000045286355 175353767 /nfs/dbraw/zinc/35/37/67/175353767.db2.gz ULGCVCJWEFBDKS-UHFFFAOYSA-N 1 0 295.338 3.091 1 0 CGAFRO CCc1ccc(C2C(=O)c3ccccc3[N+]2=O)cc1 ZINC000045291799 175354404 /nfs/dbraw/zinc/35/44/04/175354404.db2.gz RYMVALDDVZBMDF-UHFFFAOYSA-N 1 0 251.285 3.076 1 0 CGAFRO C[NH+]1CCC(=Cc2nc3cc(Cl)ccc3[nH]2)CC1 ZINC000072178923 176334846 /nfs/dbraw/zinc/33/48/46/176334846.db2.gz LZFIKFXIHTZOJR-UHFFFAOYSA-N 1 0 261.756 3.325 1 0 CGAFRO CC1(C)O[C@@]2(C3CCCCC3)CC[C@@H]1[C@]([NH3+])(CCCO)C2 ZINC000085543340 560071000 /nfs/dbraw/zinc/07/10/00/560071000.db2.gz REBGEWSLWYYXAI-SZMVWBNQSA-N 1 0 295.467 3.384 1 0 biogenic,in-vitro CGAFRO COC[C@H](c1ccc(Cl)cc1)C1CC[NH2+]CC1 ZINC000096914811 185128880 /nfs/dbraw/zinc/12/88/80/185128880.db2.gz QDGNXKUDWVSTPT-CQSZACIVSA-N 1 0 253.773 3.070 1 0 CGAFRO CCO[C@H]1[N+](=O)C(=CCc2ccccc2)CC1(C)C ZINC000103084294 185806803 /nfs/dbraw/zinc/80/68/03/185806803.db2.gz UHTFYSDUTPSIRH-AUECHBEKSA-N 1 0 259.349 3.444 1 0 CGAFRO COc1ccc2c(c1)c(CC[NH+](C)C)cn2C(C)C ZINC000013805814 170596175 /nfs/dbraw/zinc/59/61/75/170596175.db2.gz PMDDBWBKMVXDHH-UHFFFAOYSA-N 1 0 260.381 3.335 1 0 CGAFRO CCC(=O)N(c1ccccc1C)[C@H]1CCC[C@H]1[NH+](C)C ZINC000028241636 171553099 /nfs/dbraw/zinc/55/30/99/171553099.db2.gz HDRVFTYZXLLTJV-CVEARBPZSA-N 1 0 274.408 3.221 1 0 CGAFRO CCC[C@H](C)n1c2ccccc2nc1N1CC[NH+](C)CC1 ZINC000038142564 174134653 /nfs/dbraw/zinc/13/46/53/174134653.db2.gz WNSXGRMEORHQJQ-AWEZNQCLSA-N 1 0 286.423 3.149 1 0 CGAFRO CC(C)OC(=O)c1ccc(C2=C[NH+]3CCC2CC3)cc1 ZINC000040412072 174254529 /nfs/dbraw/zinc/25/45/29/174254529.db2.gz CZOPPYRFYUBYDM-UHFFFAOYSA-N 1 0 271.360 3.318 1 0 CGAFRO C[C@H](OC[C@@H](O)C[NH+]1[C@@H](C)CCC[C@@H]1C)c1ccccc1 ZINC000040506090 174302367 /nfs/dbraw/zinc/30/23/67/174302367.db2.gz LYLBVTSSXZGXOJ-OVWQWFNUSA-N 1 0 291.435 3.388 1 0 CGAFRO COc1cc(F)cc(-c2cc3cc(C(N)=[NH2+])ccc3[nH]2)c1 ZINC000043072621 174961774 /nfs/dbraw/zinc/96/17/74/174961774.db2.gz QXDWQLHURFILJF-UHFFFAOYSA-N 1 0 283.306 3.267 1 0 CGAFRO CC1(C)C(C(=O)c2cn(CC[NH3+])c3ccccc23)C1(C)C ZINC000045298951 175354676 /nfs/dbraw/zinc/35/46/76/175354676.db2.gz QKJAICLUPJKFRV-UHFFFAOYSA-N 1 0 284.403 3.465 1 0 CGAFRO CC[C@@]1(c2ccccc2)OCC[C@@H](CC[NH+](C)C)O1 ZINC000071296133 176112302 /nfs/dbraw/zinc/11/23/02/176112302.db2.gz OUCHKVDZABORQN-HZPDHXFCSA-N 1 0 263.381 3.007 1 0 CGAFRO NC(=[NH2+])N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 ZINC000072170809 176332929 /nfs/dbraw/zinc/33/29/29/176332929.db2.gz IYKXXWDIZKGVQR-HNNXBMFYSA-N 1 0 298.777 3.385 1 0 CGAFRO CC(C)[C@H](C)[NH2+]Cc1coc(-c2ccc(O)cc2)n1 ZINC000072186161 176335656 /nfs/dbraw/zinc/33/56/56/176335656.db2.gz KIPZGIWSSHSPLU-NSHDSACASA-N 1 0 260.337 3.181 1 0 CGAFRO Cn1cc2c(c1)c(OCC1CC[NH2+]CC1)nc1ccccc21 ZINC000095575663 185011117 /nfs/dbraw/zinc/01/11/17/185011117.db2.gz APGXDDLEPWRJKL-UHFFFAOYSA-N 1 0 295.386 3.105 1 0 CGAFRO CCCCC[C@@]12CC[N@H+](C)C[C@@H]1Oc1ccc(O)cc12 ZINC000096927512 185131405 /nfs/dbraw/zinc/13/14/05/185131405.db2.gz JPLQSWFYNNAWRS-IRXDYDNUSA-N 1 0 275.392 3.307 1 0 CGAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(CC)C1C(=O)OCC ZINC000100018972 185701856 /nfs/dbraw/zinc/70/18/56/185701856.db2.gz OFHUOSHHIJUHOO-DLGQCPFBSA-N 1 0 281.352 3.130 1 0 CGAFRO CC(=O)Oc1cccc([C@]23C[C@H](CCC2)[N@@H+](C)[C@@H]3C)c1 ZINC000005736081 170135326 /nfs/dbraw/zinc/13/53/26/170135326.db2.gz QBMWZOFSEMVRNE-PVUWLOKVSA-N 1 0 273.376 3.126 1 0 CGAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)[N@@H+]2C ZINC000006482442 170204967 /nfs/dbraw/zinc/20/49/67/170204967.db2.gz ZEOHVQFWFVMPGM-KBXIAJHMSA-N 1 0 293.794 3.079 1 0 CGAFRO Cc1ccc2c(c1)-c1c(ccn1C[C@@H](C)[NH3+])C2(C)C ZINC000014952461 170649693 /nfs/dbraw/zinc/64/96/93/170649693.db2.gz IPIHGDDHIVDPOJ-GFCCVEGCSA-N 1 0 254.377 3.450 1 0 in-vitro CGAFRO [NH2+]=C(c1ccc2nc(-c3ccccc3)cn2c1)N1CCCC1 ZINC000027438344 171517822 /nfs/dbraw/zinc/51/78/22/171517822.db2.gz POVJBJYXWVGALU-UHFFFAOYSA-N 1 0 290.370 3.422 1 0 CGAFRO Cn1cccc1[C@H](O)[C@@H](c1ccccc1)[NH+]1CCCCC1 ZINC000028460803 171559019 /nfs/dbraw/zinc/55/90/19/171559019.db2.gz DQAVBXMQWRMXOR-MSOLQXFVSA-N 1 0 284.403 3.286 1 0 CGAFRO Cc1ccc([C@@H]2C[C@H](C[NH+]3CCCCC3)C(=O)N2C)cc1 ZINC000040875375 174427468 /nfs/dbraw/zinc/42/74/68/174427468.db2.gz UWQFDJGKAXTYLN-SJORKVTESA-N 1 0 286.419 3.000 1 0 CGAFRO CCCCOc1ccc([C@@H]2C[NH2+]CCS2)cc1 ZINC000045357820 175362034 /nfs/dbraw/zinc/36/20/34/175362034.db2.gz SHHIIRIFRIVAFS-AWEZNQCLSA-N 1 0 251.395 3.243 1 0 in-vivo CGAFRO Cc1cc(C)c(C)c(C[N+]2=CN3CCCC[C@@H]3C2)c1C ZINC000072121444 176319819 /nfs/dbraw/zinc/31/98/19/176319819.db2.gz FXBHZADZSQRBHC-QGZVFWFLSA-N 1 0 271.428 3.329 1 0 CGAFRO COc1cccc(C[NH2+]CCC2=C3C=CC=C[C@H]3N=C2)c1 ZINC000072136134 176322127 /nfs/dbraw/zinc/32/21/27/176322127.db2.gz UCEZGGGVCLUKSR-GOSISDBHSA-N 1 0 280.371 3.051 1 0 CGAFRO