smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)c1ccc(-c2cc([C@H]3C[C@H]4CC[C@@H]3[NH2+]4)cnc2F)cc1 ZINC000095552445 185378985 /nfs/dbraw/zinc/37/89/85/185378985.db2.gz QGEMISSKSNIODJ-FMKPAKJESA-N 1 0 311.360 2.595 1 0 DFAFRO COc1ccc(-c2nc(CNCCC[NH+](C)C)c(C)o2)cc1 ZINC000072183427 191072706 /nfs/dbraw/zinc/07/27/06/191072706.db2.gz KSVMBFXLGABJEY-UHFFFAOYSA-N 1 0 303.406 2.700 1 0 DFAFRO c1c2c(cc3c1C[C@@H]1[NH2+]CCc4cc5c(c-3c41)OCO5)OCO2 ZINC000014613039 290912524 /nfs/dbraw/zinc/91/25/24/290912524.db2.gz OMIDMWVBRZAVMK-LBPRGKRZSA-N 1 0 309.321 2.554 1 0 endogenous,in-man DFAFRO Nc1nc2c3cc(Cl)ccc3oc2c(N2CCC[C@H]([NH3+])C2)n1 ZINC000073195896 191290048 /nfs/dbraw/zinc/29/00/48/191290048.db2.gz FYTOGKABZDAWFH-VIFPVBQESA-N 1 0 317.780 2.539 1 0 DFAFRO CC(C)C[N@@H+]1CCCC2(CCN(C(=O)c3cccn3C)CC2)C1 ZINC000003955855 181058612 /nfs/dbraw/zinc/05/86/12/181058612.db2.gz ZIAQAHHBOSOTPA-UHFFFAOYSA-N 1 0 317.477 2.999 1 0 DFAFRO Fc1ccc(Cn2c3ccccc3nc2[C@H]2C[NH2+]CCO2)cc1 ZINC000073225034 191296260 /nfs/dbraw/zinc/29/62/60/191296260.db2.gz XFQZALCRWJDNNK-QGZVFWFLSA-N 1 0 311.360 2.885 1 0 DFAFRO COc1cc2c(c[n+]3c4c2CCC[C@H]4CC3)c(OC)c1OC ZINC000006002273 181305170 /nfs/dbraw/zinc/30/51/70/181305170.db2.gz NSPZQGTYRCZOMX-NSHDSACASA-N 1 0 300.378 2.977 1 0 DFAFRO CN1Cc2ccccc2[C@@H](c2ccccc2)[NH+]=C1N1CCOCC1 ZINC000013600253 181867208 /nfs/dbraw/zinc/86/72/08/181867208.db2.gz BQTSKEHOVDZAAV-LJQANCHMSA-N 1 0 321.424 2.910 1 0 DFAFRO O=C(Cc1ccc(F)cc1)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000019223781 182108448 /nfs/dbraw/zinc/10/84/48/182108448.db2.gz BREMNGKTHCWPFK-MRXNPFEDSA-N 1 0 304.409 2.703 2 0 DFAFRO c1cc(CNCC2([NH+]3CCCCC3)Cc3ccccc3C2)no1 ZINC000019789817 182149386 /nfs/dbraw/zinc/14/93/86/182149386.db2.gz BXIKGFFCLRQFRG-UHFFFAOYSA-N 1 0 311.429 2.788 2 0 DFAFRO COc1cccc(OC[C@H](O)C[NH2+][C@H]2CCCC(C)(C)C2)c1 ZINC000019885004 182160632 /nfs/dbraw/zinc/16/06/32/182160632.db2.gz GLITXYPDGIICMB-LSDHHAIUSA-N 1 0 307.434 2.993 2 0 DFAFRO c1cnn(CCC[N@@H+]2CCC[C@@H](N3CCc4ccccc4C3)C2)c1 ZINC000022925701 182341382 /nfs/dbraw/zinc/34/13/82/182341382.db2.gz YYACDOSVQPOTNC-HXUWFJFHSA-N 1 0 324.472 2.796 2 0 DFAFRO Clc1ccccc1C[C@H](c1cccnc1)N1CC[NH2+]CC1 ZINC000036093256 182797971 /nfs/dbraw/zinc/79/79/71/182797971.db2.gz CCVMCNVDASICFL-QGZVFWFLSA-N 1 0 301.821 2.924 1 0 DFAFRO O=C1NN=C(c2c[nH]c3ccccc32)C[C@H]1[NH2+]Cc1ccccc1 ZINC000038159850 182994656 /nfs/dbraw/zinc/99/46/56/182994656.db2.gz XRBKJTOJCKAIQN-GOSISDBHSA-N 1 0 318.380 2.550 1 0 DFAFRO COc1cc2cc3[n+](cc2cc1O)CCc1cc2c(cc1-3)OCO2 ZINC000040379402 183058100 /nfs/dbraw/zinc/05/81/00/183058100.db2.gz SORAPALRGLZEFI-UHFFFAOYSA-O 1 0 322.340 2.793 1 0 DFAFRO C[C@H]1[C@@H]2Cc3ccc4c(=O)[nH]cnc4c3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040404169 183062307 /nfs/dbraw/zinc/06/23/07/183062307.db2.gz TUTNDJCURTYMCS-APXLUKDGSA-N 1 0 323.440 2.857 1 0 DFAFRO C[C@H]([NH3+])Cc1c2c(c(Br)c3c1CCCO3)CCO2 ZINC000040421106 183064660 /nfs/dbraw/zinc/06/46/60/183064660.db2.gz WYFSZAHECAHNFL-QMMMGPOBSA-N 1 0 312.207 2.599 1 0 DFAFRO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CCc2ccc(F)cc2)C1 ZINC000040428841 183065479 /nfs/dbraw/zinc/06/54/79/183065479.db2.gz YHUHIHBDSCJIJB-JKSUJKDBSA-N 1 0 312.388 2.649 1 0 DFAFRO C[C@]([NH3+])(CO)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000040893832 183147437 /nfs/dbraw/zinc/14/74/37/183147437.db2.gz UQKBGOPMXTZJPU-INIZCTEOSA-N 1 0 320.776 2.781 1 0 DFAFRO CCC[N@@H+]1CCCC[C@@]1(C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040980912 183154396 /nfs/dbraw/zinc/15/43/96/183154396.db2.gz TUJCKTUZCVMCML-KRWDZBQOSA-N 1 0 300.406 2.773 1 0 DFAFRO COc1ccc(C(=O)[C@@H]2C[NH+]=C3C=C(C)C=CN3C2)cc1F ZINC000043013122 183327732 /nfs/dbraw/zinc/32/77/32/183327732.db2.gz BKYXZLVDVRWMQZ-CYBMUJFWSA-N 1 0 300.333 2.821 1 0 DFAFRO Nc1[nH]c(CCCNC(=O)Nc2ccc(F)c(Cl)c2)c[nH+]1 ZINC000043022747 183330435 /nfs/dbraw/zinc/33/04/35/183330435.db2.gz VVDZNOUFZZJKHP-UHFFFAOYSA-N 1 0 311.748 2.539 1 0 DFAFRO CCc1cn2c(n1)c1c(nc2Cc2ccccc2)CC[NH2+]CC1 ZINC000045290988 183495843 /nfs/dbraw/zinc/49/58/43/183495843.db2.gz PRMJFRGMHJTGSX-UHFFFAOYSA-N 1 0 306.413 2.571 1 0 DFAFRO COCCNC(=O)[C@]1(C)CCC[N@H+](Cc2cc(C)ccc2C)C1 ZINC000061897838 184193781 /nfs/dbraw/zinc/19/37/81/184193781.db2.gz ORDZWPWAMFPTOA-LJQANCHMSA-N 1 0 318.461 2.668 3 0 DFAFRO CC(C)[N@@H+]1CCC[C@@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 ZINC000061906815 184194584 /nfs/dbraw/zinc/19/45/84/184194584.db2.gz KWLTZWDXVDJMPP-QGZVFWFLSA-N 1 0 304.390 2.864 3 0 DFAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1CCCc2ccccc21 ZINC000068314605 134841029 /nfs/dbraw/zinc/84/10/29/134841029.db2.gz KRHADFQFXOESJZ-SFHVURJKSA-N 1 0 324.424 2.858 1 0 DFAFRO O=C1CS[C@@H](c2cccc(F)c2)N1CC[NH+]1CCCCC1 ZINC000096928632 185392205 /nfs/dbraw/zinc/39/22/05/185392205.db2.gz NKHUSNNOPDBRIE-INIZCTEOSA-N 1 0 308.422 2.886 1 0 DFAFRO CC(C)[NH2+]C[C@@H](O)COc1cc(Cl)nc(-c2ccccc2)n1 ZINC000169342376 197744268 /nfs/dbraw/zinc/74/42/68/197744268.db2.gz KIAJYWBLPKGOLX-CYBMUJFWSA-N 1 0 321.808 2.535 1 0 DFAFRO C[NH+](C)CCn1c2ccc(OC(F)(F)F)cc2sc1=N ZINC000003778510 181045192 /nfs/dbraw/zinc/04/51/92/181045192.db2.gz WMBAMRUWUZBXAH-UHFFFAOYSA-N 1 0 305.325 2.642 1 0 DFAFRO COc1ccc2c3c1O[C@@H]1C(OC)=CC[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000144132653 398904749 /nfs/dbraw/zinc/90/47/49/398904749.db2.gz XJZOLKDBHJPTAT-YJZQOORCSA-N 1 0 313.397 2.504 2 0 DFAFRO Nc1nc(-[n+]2ccc(-c3ccncc3)cc2)nc(Cl)c1Cl ZINC000012946899 181815082 /nfs/dbraw/zinc/81/50/82/181815082.db2.gz VZYICIRPQJCKHW-UHFFFAOYSA-N 1 0 319.175 2.704 1 0 DFAFRO O=C1CCc2cc3c(c4c5cc6c(cc5n1c42)OCO6)CC[NH2+]C3 ZINC000013558722 181862038 /nfs/dbraw/zinc/86/20/38/181862038.db2.gz SYYNGVQCTYOERQ-UHFFFAOYSA-N 1 0 320.348 2.755 1 0 DFAFRO CCNC(=O)Nc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2n1 ZINC000013523778 181857837 /nfs/dbraw/zinc/85/78/37/181857837.db2.gz KDSSRYODOUSZPU-UHFFFAOYSA-N 1 0 301.394 2.514 1 0 DFAFRO c1cn(C[C@@H]2CC[NH2+]C2)nc1-c1cccc(-c2cncnc2)c1 ZINC000019840477 182155576 /nfs/dbraw/zinc/15/55/76/182155576.db2.gz UTUYZKHJWZCMQI-CQSZACIVSA-N 1 0 305.385 2.617 1 0 DFAFRO CC(=O)N1CCc2cc([C@H](O)C[N@@H+](C)Cc3ccccc3)ccc21 ZINC000020287281 182203440 /nfs/dbraw/zinc/20/34/40/182203440.db2.gz MTTPYKQHSMFVID-HXUWFJFHSA-N 1 0 324.424 2.761 1 0 DFAFRO Cc1cccn2c(CN3CC[NH2+]CC3)c(-c3ccc(F)cc3)nc12 ZINC000022465062 182323086 /nfs/dbraw/zinc/32/30/86/182323086.db2.gz VRXUCYBIDDVTBS-UHFFFAOYSA-N 1 0 324.403 2.854 2 0 DFAFRO c1ccc2c(c1)OCc1ncccc1[C@H]2[NH2+][C@@H]1CN2CCC1CC2 ZINC000027864864 182494037 /nfs/dbraw/zinc/49/40/37/182494037.db2.gz RJMNODQBBOUNLZ-YLJYHZDGSA-N 1 0 321.424 2.747 1 0 DFAFRO Clc1ccccc1C[C@H](c1cncs1)N1CC[NH2+]CC1 ZINC000036093236 182798602 /nfs/dbraw/zinc/79/86/02/182798602.db2.gz XEWUKTSZOJWBEW-CQSZACIVSA-N 1 0 307.850 2.986 1 0 DFAFRO C[NH2+]C[C@H](O)[C@H](c1ccccc1)n1ccc2cc(OC)ccc21 ZINC000038207673 182995513 /nfs/dbraw/zinc/99/55/13/182995513.db2.gz CIJDFRPQIGEUOQ-OALUTQOASA-N 1 0 310.397 2.820 1 0 DFAFRO [NH3+][C@H](CO)CCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040916704 183147746 /nfs/dbraw/zinc/14/77/46/183147746.db2.gz BNYNWXPQAOLJCE-ZDUSSCGKSA-N 1 0 300.358 2.517 1 0 DFAFRO O=C(COc1ccccc1)N(C[C@H]1CCC[NH2+]1)c1ccccc1 ZINC000040950601 183150981 /nfs/dbraw/zinc/15/09/81/183150981.db2.gz JZIHWJPMYSSWHE-MRXNPFEDSA-N 1 0 310.397 2.851 1 0 DFAFRO CCOc1ccccc1C(=O)N(CC1CCC1)[C@H]1CC[NH2+]C1 ZINC000043025523 183331115 /nfs/dbraw/zinc/33/11/15/183331115.db2.gz MJXRIUSTMWJDCG-HNNXBMFYSA-N 1 0 302.418 2.690 1 0 DFAFRO CC(C)(C)C[C@@H]([NH3+])C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl ZINC000058592637 184124227 /nfs/dbraw/zinc/12/42/27/184124227.db2.gz DEUSPAYNLHIUSL-GFCCVEGCSA-N 1 0 321.808 2.884 1 0 DFAFRO C[NH+](C)CC[C@H](c1ccc(Cl)cc1Cl)n1ncnn1 ZINC000058590821 184124318 /nfs/dbraw/zinc/12/43/18/184124318.db2.gz JMBJNUMCYBIEOT-GFCCVEGCSA-N 1 0 300.193 2.521 1 0 DFAFRO c1cncc(C[N@H+]2C[C@@H]3CCC[C@H](CNc4cnccn4)[C@@H]3C2)c1 ZINC000253603396 257104270 /nfs/dbraw/zinc/10/42/70/257104270.db2.gz XYYDCUWDXWIJQL-SQNIBIBYSA-N 1 0 323.444 2.832 1 0 DFAFRO C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)/C(C)=C/C)C[C@@H]1[N@@H+]2C ZINC000095910805 560057711 /nfs/dbraw/zinc/05/77/11/560057711.db2.gz MJJVORBCNQQRMU-UWXIBPRXSA-N 1 0 321.417 2.609 1 0 biogenic,in-vitro DFAFRO NC(=O)c1cccc2[nH]c(-c3cccc(C[NH+]4CCCC4)c3)nc21 ZINC000026491090 581100515 /nfs/dbraw/zinc/10/05/15/581100515.db2.gz STWIULUGHIVKTP-UHFFFAOYSA-N 1 0 320.396 2.925 1 0 DFAFRO COC(=O)CCCC[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1C ZINC000096923190 185391608 /nfs/dbraw/zinc/39/16/08/185391608.db2.gz ACXNLUWADFUZTG-OAHLLOKOSA-N 1 0 321.417 2.966 1 0 DFAFRO c1nn2ccc(NC3C[NH2+]C3)nc2c1-c1ccc2ccccc2c1 ZINC000096286370 193609836 /nfs/dbraw/zinc/60/98/36/193609836.db2.gz PGBRENJGANITFP-UHFFFAOYSA-N 1 0 315.380 2.933 1 0 DFAFRO Cn1cc(C[N@@H+]2[C@@H]3CC[C@@H](C3)[C@@H]2COc2ccc(F)cc2)cn1 ZINC000019290624 182112701 /nfs/dbraw/zinc/11/27/01/182112701.db2.gz UKCQTJGDGHGAPE-LESCRADOSA-N 1 0 315.392 2.991 2 0 DFAFRO COc1cccc(CN2CCC[C@@H]([NH2+]Cc3ccncc3)C2)c1 ZINC000019300898 182114228 /nfs/dbraw/zinc/11/42/28/182114228.db2.gz RFVAAQHDTGHGNV-GOSISDBHSA-N 1 0 311.429 2.844 2 0 DFAFRO C[NH2+]CCCCOc1ccccc1S(=O)(=O)c1ccccc1 ZINC000029242630 182558156 /nfs/dbraw/zinc/55/81/56/182558156.db2.gz BABNWBOXHVXXQS-UHFFFAOYSA-N 1 0 319.426 2.898 1 0 DFAFRO C[C@@H]([NH3+])Cc1c2c(c(Br)c3c1CCCO3)CCO2 ZINC000040421108 183064772 /nfs/dbraw/zinc/06/47/72/183064772.db2.gz WYFSZAHECAHNFL-MRVPVSSYSA-N 1 0 312.207 2.599 1 0 DFAFRO CCC/C(=C\c1ccccc1OC[C@H](O)C[NH2+]C(C)C)CO ZINC000040466724 183072342 /nfs/dbraw/zinc/07/23/42/183072342.db2.gz BHKMQOUEAZCGNV-IUYQLWOBSA-N 1 0 307.434 2.600 1 0 DFAFRO COc1ccc([C@@H]2C[C@H](C[NH+]3CCCCC3)C(=O)N2C)cc1 ZINC000040951596 183150617 /nfs/dbraw/zinc/15/06/17/183150617.db2.gz IMSIRAFLQWGKLO-WBVHZDCISA-N 1 0 302.418 2.701 1 0 DFAFRO CC[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@@H+]1C(C)C ZINC000040974344 183153940 /nfs/dbraw/zinc/15/39/40/183153940.db2.gz XHKSZQPKWNRLCP-QGZVFWFLSA-N 1 0 300.406 2.771 1 0 DFAFRO [NH3+]C[C@@H]1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21 ZINC000043130652 183340075 /nfs/dbraw/zinc/34/00/75/183340075.db2.gz JXOPYIMVAYRSFM-AWEZNQCLSA-N 1 0 301.411 2.898 1 0 DFAFRO COc1ccc(Cn2cc[n+](Cc3ccc(OC)cc3)c2)cc1 ZINC000058541262 184122186 /nfs/dbraw/zinc/12/21/86/184122186.db2.gz IUGOTNGRIGXJFD-UHFFFAOYSA-N 1 0 309.389 2.889 1 0 DFAFRO CSc1ncnc2c1ncn2CCC[NH2+]Cc1ccccc1 ZINC000061922499 184195838 /nfs/dbraw/zinc/19/58/38/184195838.db2.gz WZBPDFJXELOHPT-UHFFFAOYSA-N 1 0 313.430 2.728 3 0 DFAFRO COc1cc(-c2cccc(N)n2)c(OC)cc1CCC[NH+](C)C ZINC000028379572 518130530 /nfs/dbraw/zinc/13/05/30/518130530.db2.gz WXBAABJMRSIIEF-UHFFFAOYSA-N 1 0 315.417 2.842 1 0 DFAFRO O=C1[C@H]2C[N@@H+]3CCC[C@]45CC[C@@]6(Nc7ccccc7[C@@]26[C@@H]34)[C@H]1C5 ZINC000001578717 560182581 /nfs/dbraw/zinc/18/25/81/560182581.db2.gz RFDVSXYPLPEIGZ-ZLARMEDBSA-N 1 0 306.409 2.566 1 0 biogenic,in-vitro DFAFRO FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CC[NH2+]2)c1 ZINC000096915349 185391569 /nfs/dbraw/zinc/39/15/69/185391569.db2.gz OFUUNEHWCRLLFZ-JKOKRWQUSA-N 1 0 316.323 2.852 1 0 DFAFRO CCc1nc(-c2ccccc2)n2cc(N3CC[NH2+]CC3)ccc12 ZINC000072176407 191070290 /nfs/dbraw/zinc/07/02/90/191070290.db2.gz JTZKJXSPRHRGPU-UHFFFAOYSA-N 1 0 306.413 2.973 1 0 DFAFRO CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCCCCC3)C2=O)cc1 ZINC000018004919 182089011 /nfs/dbraw/zinc/08/90/11/182089011.db2.gz LTXJYAOVQORNSK-INIZCTEOSA-N 1 0 316.401 2.593 1 0 DFAFRO C[NH2+]C1CN([C@@H]2c3ccccc3CCc3ccc(OC)cc32)C1 ZINC000019367452 182120317 /nfs/dbraw/zinc/12/03/17/182120317.db2.gz VIDUWIVCTNAZSQ-HXUWFJFHSA-N 1 0 308.425 2.787 1 0 DFAFRO [NH3+][C@@H](CCC(=O)OC1CCCCC1)C(=O)Cc1ccccc1 ZINC000021991949 182302392 /nfs/dbraw/zinc/30/23/92/182302392.db2.gz JYQGLOZIZHSBDA-INIZCTEOSA-N 1 0 303.402 2.782 2 0 DFAFRO CCC(CC)[N@@H+]1CCN(CCc2ccccc2)[C@@H](CCO)C1 ZINC000022932956 182342328 /nfs/dbraw/zinc/34/23/28/182342328.db2.gz LTBKQXXYJUVLHQ-IBGZPJMESA-N 1 0 304.478 2.786 3 0 DFAFRO CCN(CC)[C@@H](C[NH+](CC)CC)C(=O)Nc1cccc(OC)c1 ZINC000026004104 182427644 /nfs/dbraw/zinc/42/76/44/182427644.db2.gz GBROHECICRVNIS-KRWDZBQOSA-N 1 0 321.465 2.686 1 0 DFAFRO Cc1noc(C)c1[C@H](c1ccccc1Cl)N1CC[NH2+]CC1 ZINC000028252389 182517235 /nfs/dbraw/zinc/51/72/35/182517235.db2.gz IQQXGLDFHFEGKZ-INIZCTEOSA-N 1 0 305.809 2.939 1 0 DFAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Br)cc1)[NH2+]2 ZINC000028383091 182522702 /nfs/dbraw/zinc/52/27/02/182522702.db2.gz LMRGRSBZWRBHCS-REWJHTLYSA-N 1 0 324.218 2.846 1 0 DFAFRO COC(=O)c1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccccc2)cc1 ZINC000029471799 182566776 /nfs/dbraw/zinc/56/67/76/182566776.db2.gz HGAQACVANZGWKA-KDOFPFPSSA-N 1 0 313.397 2.727 1 0 DFAFRO COCCC(=O)N1CC[C@@]2(C1)CCC[N@H+](CC1CCCCC1)C2 ZINC000039557714 183020981 /nfs/dbraw/zinc/02/09/81/183020981.db2.gz JMVHCPWVRAOECD-IBGZPJMESA-N 1 0 322.493 2.918 1 0 DFAFRO C[NH+](C)C1(CNCc2csc(-c3ncccn3)n2)CCCC1 ZINC000040153209 183040184 /nfs/dbraw/zinc/04/01/84/183040184.db2.gz LZCJHQZHSXNMRZ-UHFFFAOYSA-N 1 0 317.462 2.564 1 0 DFAFRO COc1ccccc1[C@@H]1C[C@H](C[NH+]2CCCCC2)C(=O)N1C ZINC000040951594 183150560 /nfs/dbraw/zinc/15/05/60/183150560.db2.gz YPESDYBKONJEGI-ZBFHGGJFSA-N 1 0 302.418 2.701 1 0 DFAFRO NC(=O)c1cc2cc([C@]3(Cc4ccccc4)CC[NH2+]C3)ccc2[nH]1 ZINC000040862253 183144254 /nfs/dbraw/zinc/14/42/54/183144254.db2.gz CRTQNTKRJCYBET-FQEVSTJZSA-N 1 0 319.408 2.741 1 0 DFAFRO [NH3+]CCCCCCNC(=O)c1nccc2c3ccccc3[nH]c21 ZINC000064447190 184297134 /nfs/dbraw/zinc/29/71/34/184297134.db2.gz GEFHNQHDSXLEGD-UHFFFAOYSA-N 1 0 310.401 2.965 1 0 DFAFRO CCCCn1c2ccccc2c2cc(C(=O)NCC[NH3+])nc(C)c21 ZINC000095540335 185379356 /nfs/dbraw/zinc/37/93/56/185379356.db2.gz RKJLUSMBAFAFMB-UHFFFAOYSA-N 1 0 324.428 2.987 1 0 DFAFRO COc1cccc(-c2cccc([C@@]3(C)NC(=[NH2+])CN3C(C)=O)c2)c1 ZINC000096906038 185390745 /nfs/dbraw/zinc/39/07/45/185390745.db2.gz SQWQHNDHYHUWMQ-IBGZPJMESA-N 1 0 323.396 2.754 1 0 DFAFRO [NH3+][C@@H]1CCCC[C@@H]1Nc1nccc(-c2c[nH]c3ncccc23)n1 ZINC000063298166 190696631 /nfs/dbraw/zinc/69/66/31/190696631.db2.gz XPHWIERLJBFPFV-HIFRSBDPSA-N 1 0 308.389 2.702 1 0 DFAFRO Fc1c(F)c(F)c(C[N+]2=CN3CCCC[C@H]3C2)c(F)c1F ZINC000072104758 191037207 /nfs/dbraw/zinc/03/72/07/191037207.db2.gz ZHOCFTQVQRUBGD-QMMMGPOBSA-N 1 0 305.270 2.791 1 0 DFAFRO [NH3+]CCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072141935 191049439 /nfs/dbraw/zinc/04/94/39/191049439.db2.gz WMWROIQAALKHGQ-UHFFFAOYSA-N 1 0 305.765 2.577 1 0 DFAFRO COC(=O)N1CCC2(CCC[N@H+](Cc3nccs3)C2)CC1 ZINC000003956292 181058509 /nfs/dbraw/zinc/05/85/09/181058509.db2.gz UIWUVOLTFDUWIJ-UHFFFAOYSA-N 1 0 309.435 2.588 1 0 DFAFRO C[NH+]1CCN(c2nc(N)nc3cc(-c4ccccc4)ccc32)CC1 ZINC000073220159 191294850 /nfs/dbraw/zinc/29/48/50/191294850.db2.gz NGNHOAAALNOASV-UHFFFAOYSA-N 1 0 319.412 2.631 1 0 DFAFRO C[C@]1(c2ccc(Cl)cc2)NC(=[NH+]CCO)c2ccccc21 ZINC000006018581 181306430 /nfs/dbraw/zinc/30/64/30/181306430.db2.gz BTXODMFYERUALL-QGZVFWFLSA-N 1 0 300.789 2.946 1 0 DFAFRO CC(=O)N1CCc2cc(C(=O)CN3C[C@@H](C)C[C@H](C)C3)ccc21 ZINC000006737109 181379882 /nfs/dbraw/zinc/37/98/82/181379882.db2.gz MCDFPQPDHYTJJW-KBPBESRZSA-N 1 0 314.429 2.756 1 0 DFAFRO Cc1nccn1CC1(O)CC[NH+](Cc2c[nH]c3ccccc23)CC1 ZINC000019287956 182112574 /nfs/dbraw/zinc/11/25/74/182112574.db2.gz MAWLFRMYCBKVKQ-UHFFFAOYSA-N 1 0 324.428 2.700 2 0 DFAFRO c1c2ccccc2nn1CC[NH+]1CCC(Oc2cccnc2)CC1 ZINC000019113210 182104520 /nfs/dbraw/zinc/10/45/20/182104520.db2.gz JFUYPXLUMVEMKF-UHFFFAOYSA-N 1 0 322.412 2.975 2 0 DFAFRO [NH3+][C@H]1CCc2nn(-c3ccc(F)cc3)c(-c3ccncc3)c2C1 ZINC000019337133 182117033 /nfs/dbraw/zinc/11/70/33/182117033.db2.gz DPHOBMKFBXMUSF-AWEZNQCLSA-N 1 0 308.360 2.889 2 0 DFAFRO Cc1cc(F)ccc1-c1ccccc1C[C@@H]1C[NH2+]CCNC1=O ZINC000019571573 182131571 /nfs/dbraw/zinc/13/15/71/182131571.db2.gz YKJLFCLHVFVTMX-OAHLLOKOSA-N 1 0 312.388 2.679 2 0 DFAFRO CC(C)n1cc(CN2CC[N@H+](C)[C@@H](CCO)C2)c2ccccc21 ZINC000020863953 182250232 /nfs/dbraw/zinc/25/02/32/182250232.db2.gz NUHSFPCVQZCFES-KRWDZBQOSA-N 1 0 315.461 2.721 3 0 DFAFRO O=C1[O+]=NN(C[C@@H](O)c2ccc(Cl)cc2)C1c1ccccc1 ZINC000022866170 182338742 /nfs/dbraw/zinc/33/87/42/182338742.db2.gz PCYXQHSFXVSELW-CQSZACIVSA-O 1 0 317.752 2.722 2 0 DFAFRO Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[NH2+]CCN(C)C)O2 ZINC000022934160 182342690 /nfs/dbraw/zinc/34/26/90/182342690.db2.gz KUROLVMGEZKCTP-SFHVURJKSA-N 1 0 306.450 2.552 1 0 DFAFRO Cc1ccnc(N(CC[NH+](C(C)C)C(C)C)C(=O)N(C)C)c1 ZINC000027618088 182481872 /nfs/dbraw/zinc/48/18/72/182481872.db2.gz DXXAMLRNVYAQBG-UHFFFAOYSA-N 1 0 306.454 2.997 1 0 DFAFRO C[NH2+]C[C@@H](O)[C@H](c1cccc(F)c1)N1c2ccccc2C[C@@H]1C ZINC000038219843 182996098 /nfs/dbraw/zinc/99/60/98/182996098.db2.gz LXDDMNMCPHMWJN-BKTGTZMESA-N 1 0 314.404 2.898 1 0 DFAFRO COCCC(=O)N1CC[C@]2(C1)CCC[N@H+](CC1CCCCC1)C2 ZINC000039557715 183021188 /nfs/dbraw/zinc/02/11/88/183021188.db2.gz JMVHCPWVRAOECD-LJQANCHMSA-N 1 0 322.493 2.918 1 0 DFAFRO [NH3+]Cc1ccc2oc(=O)c(C(=O)Oc3cccc(F)c3)cc2c1 ZINC000040859829 183142834 /nfs/dbraw/zinc/14/28/34/183142834.db2.gz RECKRRCIZYXLNA-UHFFFAOYSA-N 1 0 313.284 2.610 1 0 DFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1cc(F)ccc1C ZINC000040874127 183145392 /nfs/dbraw/zinc/14/53/92/183145392.db2.gz KIAUBZBIKKPZNR-ZWKOTPCHSA-N 1 0 301.361 2.761 1 0 DFAFRO c1ccc([C@H](Cc2cccc3c2OCC3)N2CC[NH2+]CC2)cc1 ZINC000049034962 183703895 /nfs/dbraw/zinc/70/38/95/183703895.db2.gz JLTIELDULXFJCW-IBGZPJMESA-N 1 0 308.425 2.811 1 0 DFAFRO C[NH2+][C@@H]1CCN(c2ncnc3c4ccc(Cl)cc4oc32)C1 ZINC000049071453 183710032 /nfs/dbraw/zinc/71/00/32/183710032.db2.gz CWIMPSCSFQAHOE-SNVBAGLBSA-N 1 0 302.765 2.828 1 0 DFAFRO Oc1ccc(C[C@@H]2C[NH2+]CCN2CCc2cccc(F)c2)cc1 ZINC000061711191 184184723 /nfs/dbraw/zinc/18/47/23/184184723.db2.gz JGTFNNPGLIHJGF-GOSISDBHSA-N 1 0 314.404 2.590 3 0 DFAFRO CCCNC(=O)[C@]1(C)CCC[N@H+](Cc2ccccc2N(C)C)C1 ZINC000061902882 184193449 /nfs/dbraw/zinc/19/34/49/184193449.db2.gz QWCIVAUSGYFEJW-LJQANCHMSA-N 1 0 317.477 2.881 3 0 DFAFRO CCCNC(=O)[C@]1(C)CCC[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000061905263 184194239 /nfs/dbraw/zinc/19/42/39/184194239.db2.gz CZLUYTCBEWWBFO-GOSISDBHSA-N 1 0 318.417 2.544 3 0 DFAFRO CN1OC[C@@H]2C[N@H+](C)[C@H](c3cccc(Br)c3)C[C@@H]21 ZINC000061943077 184197793 /nfs/dbraw/zinc/19/77/93/184197793.db2.gz KCLXVTSSWHVWBN-UBHSHLNASA-N 1 0 311.223 2.688 3 0 DFAFRO C[NH2+]CC[C@@H](c1ccc(Cl)c(Cl)c1Cl)n1ncnn1 ZINC000064379311 184295783 /nfs/dbraw/zinc/29/57/83/184295783.db2.gz ILVUPWXCROOZKT-VIFPVBQESA-N 1 0 320.611 2.832 1 0 DFAFRO COc1c(O)ccc2c1-c1c(OC)c(O)cc3c1[C@H](C2)[NH2+]CC3 ZINC000014725326 560225049 /nfs/dbraw/zinc/22/50/49/560225049.db2.gz YHVSWHLQYUURMP-NSHDSACASA-N 1 0 313.353 2.525 1 0 biogenic,in-vitro DFAFRO CC(=O)Nc1nc(CCCc2ccc(NC(N)=[NH2+])cc2)cs1 ZINC000095582246 185381327 /nfs/dbraw/zinc/38/13/27/185381327.db2.gz JFRHXYWDLSCSFG-UHFFFAOYSA-N 1 0 317.418 2.582 1 0 DFAFRO c1cn(Cc2ccccc2)c2ncnc(OC3CC[NH2+]CC3)c12 ZINC000084633332 192449567 /nfs/dbraw/zinc/44/95/67/192449567.db2.gz KDXBUFLASBIZBV-UHFFFAOYSA-N 1 0 308.385 2.610 1 0 DFAFRO CC(C)(C)[NH2+]C[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(O)c1 ZINC000148467308 186044636 /nfs/dbraw/zinc/04/46/36/186044636.db2.gz OYWSHAXDBGNJQL-ZDUSSCGKSA-N 1 0 309.406 2.765 1 0 DFAFRO O=c1[nH]c(C2C[NH2+]C2)nc2c3cc(Br)ccc3oc21 ZINC000084757276 192465565 /nfs/dbraw/zinc/46/55/65/192465565.db2.gz VYHCLYDDXNTHAU-UHFFFAOYSA-N 1 0 320.146 2.531 1 0 DFAFRO Nc1nc2c(oc3cccc(Cl)c32)c(N2CCC[C@H]([NH3+])C2)n1 ZINC000073196905 191290331 /nfs/dbraw/zinc/29/03/31/191290331.db2.gz CLGCSNSOZWKWDI-QMMMGPOBSA-N 1 0 317.780 2.539 1 0 DFAFRO CCOc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000073200070 191291666 /nfs/dbraw/zinc/29/16/66/191291666.db2.gz MHLJBHUTXVYXFH-SVGFKBNWSA-N 1 0 303.402 2.825 1 0 DFAFRO Cc1cc(NCC[NH+](C)C)n2nc(-c3cccs3)cc2n1 ZINC000004400302 181107593 /nfs/dbraw/zinc/10/75/93/181107593.db2.gz VUWFMNIAVRCQHW-UHFFFAOYSA-N 1 0 301.419 2.740 3 0 DFAFRO [NH3+][C@H]1CN(c2ncccn2)C[C@@H]1c1ccc(Cl)cc1Cl ZINC000014958697 181978381 /nfs/dbraw/zinc/97/83/81/181978381.db2.gz XDFIFHVICUYMGV-YPMHNXCESA-N 1 0 309.200 2.715 1 0 DFAFRO CN(C)c1cc([C@@H]([NH3+])Cc2ccccc2)nc(-c2cccnc2)n1 ZINC000019584328 182131771 /nfs/dbraw/zinc/13/17/71/182131771.db2.gz LDQHUUGRQGTDFG-INIZCTEOSA-N 1 0 319.412 2.847 2 0 DFAFRO c1cnn(CCC[N@@H+]2CCC[C@H](N3CCc4ccccc4C3)C2)c1 ZINC000022925706 182341462 /nfs/dbraw/zinc/34/14/62/182341462.db2.gz YYACDOSVQPOTNC-FQEVSTJZSA-N 1 0 324.472 2.796 2 0 DFAFRO CC[NH+](CC)[C@H](C)CN1CCc2c3ccccc3oc(=O)c2C1 ZINC000027744979 182489929 /nfs/dbraw/zinc/48/99/29/182489929.db2.gz PSVWNTZGRKDRLC-CQSZACIVSA-N 1 0 314.429 2.881 1 0 DFAFRO O=C1N(CC[NH+]2CCCCCC2)CCN1c1ccc(F)cc1 ZINC000049045320 183705184 /nfs/dbraw/zinc/70/51/84/183705184.db2.gz XNCGQUVERWAFRR-UHFFFAOYSA-N 1 0 305.397 2.944 1 0 DFAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](CCOc2ccccc2)C1 ZINC000061908762 184194808 /nfs/dbraw/zinc/19/48/08/184194808.db2.gz NDTWAYRLHWGQGV-SFHVURJKSA-N 1 0 304.434 2.694 3 0 DFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1 ZINC000068250418 184492576 /nfs/dbraw/zinc/49/25/76/184492576.db2.gz XUKROCVZGZNGSI-CQSZACIVSA-N 1 0 313.401 2.690 1 0 investigational DFAFRO COc1cc2c3c(c1OC)[C@]1(C[C@H]3[N@H+](C)CC2)CCC=C[C@@H]1O ZINC000095912407 560057163 /nfs/dbraw/zinc/05/71/63/560057163.db2.gz SWVBJVFCHJFRAZ-WTANOLMUSA-N 1 0 315.413 2.585 1 0 biogenic,in-vitro DFAFRO Nc1ccc2c3c(n(CCC[NH3+])c(=O)c2c1)-c1ccccc1C3 ZINC000095581588 185381059 /nfs/dbraw/zinc/38/10/59/185381059.db2.gz HGZDHMCFMOAUAP-UHFFFAOYSA-N 1 0 305.381 2.504 1 0 DFAFRO Fc1c(F)c(F)c(C[N+]2=CN3CCCC[C@@H]3C2)c(F)c1F ZINC000072104759 191036408 /nfs/dbraw/zinc/03/64/08/191036408.db2.gz ZHOCFTQVQRUBGD-MRVPVSSYSA-N 1 0 305.270 2.791 1 0 DFAFRO COc1cc(-c2nc(C[NH+]3CCCC3)co2)cc(OC)c1OC ZINC000072185899 191073833 /nfs/dbraw/zinc/07/38/33/191073833.db2.gz IGHHKGINDHPGCF-UHFFFAOYSA-N 1 0 318.373 2.963 1 0 DFAFRO Cc1cccc(-c2nc3c(cccc3C(=O)NCC[NH+](C)C)[nH]2)c1 ZINC000001613470 180879071 /nfs/dbraw/zinc/87/90/71/180879071.db2.gz ROTUHCRDNIKGHB-UHFFFAOYSA-N 1 0 322.412 2.830 1 0 DFAFRO CN(C[C@H]1CCc2[nH+]c(N)nc(N)c2C1)c1ccc(Cl)cc1 ZINC000003814880 181046841 /nfs/dbraw/zinc/04/68/41/181046841.db2.gz WNAGMBIEXCPQDC-JTQLQIEISA-N 1 0 317.824 2.536 1 0 DFAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(F)cc1)[N@@H+]2CCF ZINC000073198714 191291747 /nfs/dbraw/zinc/29/17/47/191291747.db2.gz FPNSLRWYOLCRFD-JJXSEGSLSA-N 1 0 309.356 2.905 1 0 DFAFRO NC(=O)c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)ccc2c1 ZINC000073198867 191291842 /nfs/dbraw/zinc/29/18/42/191291842.db2.gz YRYCLAOHZYWXCQ-UHFFFAOYSA-N 1 0 319.364 2.650 1 0 DFAFRO O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cc[nH+]cc3)C2)C1 ZINC000003955981 181058813 /nfs/dbraw/zinc/05/88/13/181058813.db2.gz WGCBBOZAQHOPAP-IBGZPJMESA-N 1 0 322.412 2.609 1 0 DFAFRO O=C(c1ccco1)N1CCC[C@@]2(CCN(c3cc[nH+]cc3)C2)C1 ZINC000003955908 181058818 /nfs/dbraw/zinc/05/88/18/181058818.db2.gz MXIWXHVXCBUHOM-SFHVURJKSA-N 1 0 311.385 2.807 1 0 DFAFRO COc1ccc(C(=O)N2CCC3(CC2)CC[NH+](C)CC3)cc1 ZINC000004238083 181086947 /nfs/dbraw/zinc/08/69/47/181086947.db2.gz LDZKHAWDMQICIA-UHFFFAOYSA-N 1 0 302.418 2.643 1 0 DFAFRO C[NH2+]CCc1nc2nc(C)cc(Nc3cccc(Cl)c3)n2n1 ZINC000073314726 191303353 /nfs/dbraw/zinc/30/33/53/191303353.db2.gz WBWWSKXESPEQMZ-UHFFFAOYSA-N 1 0 316.796 2.592 1 0 DFAFRO COCCC[N@H+](C)C1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000005135300 181208010 /nfs/dbraw/zinc/20/80/10/181208010.db2.gz HSCKVOSHGDUQNV-UHFFFAOYSA-N 1 0 323.412 2.790 3 0 DFAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 ZINC000020575407 182234872 /nfs/dbraw/zinc/23/48/72/182234872.db2.gz ICWDWHAIZVWIDH-HNNXBMFYSA-N 1 0 322.412 2.930 1 0 DFAFRO CC(C)[NH2+]C[C@@H](O)COc1cccc2c1[C@@H]1CCCCC[C@]21O ZINC000027887543 182495919 /nfs/dbraw/zinc/49/59/19/182495919.db2.gz GMXOAHHIMFPHDD-ZRGWGRIASA-N 1 0 319.445 2.673 1 0 DFAFRO C[NH+]1C[C@@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@H]2C1 ZINC000038317122 182997917 /nfs/dbraw/zinc/99/79/17/182997917.db2.gz QLRNTKYYDKUMQG-HZPDHXFCSA-N 1 0 319.412 2.623 1 0 DFAFRO Cn1cc(CN2CC[C@@]3(C2)CCC[N@H+](CC(C)(C)C)C3)cn1 ZINC000039515487 183019790 /nfs/dbraw/zinc/01/97/90/183019790.db2.gz AAWMCDUOGYHGBU-GOSISDBHSA-N 1 0 304.482 2.754 1 0 DFAFRO CNc1nc(NC[C@@H]2CC[N@H+](C)C2)nc2ccc(Cl)cc21 ZINC000040392114 183060003 /nfs/dbraw/zinc/06/00/03/183060003.db2.gz WHDUNKYGGPSGFZ-JTQLQIEISA-N 1 0 305.813 2.689 1 0 DFAFRO CN1CC[NH+](C[C@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 ZINC000040394520 183060561 /nfs/dbraw/zinc/06/05/61/183060561.db2.gz GSZWPQINNYSRIQ-GOSISDBHSA-N 1 0 320.452 2.852 1 0 in-vitro DFAFRO C[N@@H+]1CCc2cc(O)cc3c2[C@H]1Cc1cccc(OCCO)c1-3 ZINC000040410565 183062976 /nfs/dbraw/zinc/06/29/76/183062976.db2.gz FMNUYUVZQXAOTK-MRXNPFEDSA-N 1 0 311.381 2.515 1 0 DFAFRO Oc1ccc(C[C@@H]2CNCC[N@@H+]2CC2(c3ccccc3)CC2)cc1 ZINC000061711188 184184748 /nfs/dbraw/zinc/18/47/48/184184748.db2.gz PNWANAPQVIFWRQ-LJQANCHMSA-N 1 0 322.452 2.940 3 0 DFAFRO Cc1nc(C[NH3+])cc(-c2ccc(Cl)cc2Cl)c1C(N)=O ZINC000066114432 184390766 /nfs/dbraw/zinc/39/07/66/184390766.db2.gz CQZPUEQAWQFHMQ-UHFFFAOYSA-N 1 0 310.184 2.921 1 0 DFAFRO CC(=O)N(c1ccccc1)C1CCN(c2cc(N)cc[nH+]2)CC1 ZINC000040953205 134722658 /nfs/dbraw/zinc/72/26/58/134722658.db2.gz LUMFZRAFBFWZRW-UHFFFAOYSA-N 1 0 310.401 2.686 1 0 DFAFRO COc1cc2c(cc1O)[C@]13C[C@@H](OC)CC=C1CC[N@@H+]3CCC2 ZINC000014721212 560224860 /nfs/dbraw/zinc/22/48/60/560224860.db2.gz JKBKYSIMIARAEZ-KXBFYZLASA-N 1 0 315.413 2.983 1 0 biogenic,in-vitro DFAFRO CC[C@@]12CCC[N@@H+]3CC[C@@]4(O)c5ccccc5N(C(=O)CC1)[C@@]342 ZINC000096905606 185390645 /nfs/dbraw/zinc/39/06/45/185390645.db2.gz DUUKAPWRHRHNBO-GUDVDZBRSA-N 1 0 312.413 2.607 1 0 DFAFRO C[NH+]1CCC(OC(=O)Cc2cccc(C(F)(F)F)c2)CC1 ZINC000096909244 185391107 /nfs/dbraw/zinc/39/11/07/185391107.db2.gz ZHMNAZUWWAHUOT-UHFFFAOYSA-N 1 0 301.308 2.885 1 0 DFAFRO CCS(=O)(=O)NC[C@H](c1ccccc1)[NH+]1CCCCCC1 ZINC000064274919 190702466 /nfs/dbraw/zinc/70/24/66/190702466.db2.gz XJZNFCWNRLQLQL-MRXNPFEDSA-N 1 0 310.463 2.543 1 0 DFAFRO [NH3+]CCCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072139676 191047849 /nfs/dbraw/zinc/04/78/49/191047849.db2.gz PRQMTFMYJXDKLE-UHFFFAOYSA-N 1 0 319.792 2.967 1 0 DFAFRO O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CC[NH2+]C3 ZINC000073224492 191296048 /nfs/dbraw/zinc/29/60/48/191296048.db2.gz ILUMPMYJXUWNQS-UHFFFAOYSA-N 1 0 313.378 2.911 1 0 DFAFRO COc1ccc(CC[NH2+][C@H]2CCCc3c2ccc(=O)n3C)cc1 ZINC000013743272 181888254 /nfs/dbraw/zinc/88/82/54/181888254.db2.gz SBRBJWYQOXCHCR-KRWDZBQOSA-N 1 0 312.413 2.604 1 0 DFAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2N)C1C(=O)OC ZINC000022058041 182306998 /nfs/dbraw/zinc/30/69/98/182306998.db2.gz YIRWRFQFYVRQPJ-WSTOHFRZSA-N 1 0 316.357 2.690 1 0 DFAFRO CN1CC[NH+](CCCCN2c3cccc4cccc(c34)C2=O)CC1 ZINC000022930392 182341764 /nfs/dbraw/zinc/34/17/64/182341764.db2.gz NYKWIZDBKIIJPG-UHFFFAOYSA-N 1 0 323.440 2.828 1 0 DFAFRO Cc1cnc2c(NCC[NH3+])nc3cc(-c4ccccn4)sc3n12 ZINC000028950715 182546210 /nfs/dbraw/zinc/54/62/10/182546210.db2.gz ZHGOPVNOSIOFRT-UHFFFAOYSA-N 1 0 324.413 2.685 1 0 DFAFRO CCOc1ccccc1C[C@H](c1nccs1)N1CC[NH2+]CC1 ZINC000036093199 182798164 /nfs/dbraw/zinc/79/81/64/182798164.db2.gz KURNFMGUSYWHLC-OAHLLOKOSA-N 1 0 317.458 2.731 1 0 DFAFRO CCOC(=O)Cn1c2ccccc2c2c1CC[C@@H]([NH+](C)C)C2 ZINC000039214086 183014944 /nfs/dbraw/zinc/01/49/44/183014944.db2.gz UNLUDNLXOLISML-CYBMUJFWSA-N 1 0 300.402 2.623 1 0 DFAFRO COc1ccc([C@H]2Nc3nc(C)cc(C)c3C(=O)N2)cc1OC ZINC000040408574 183062496 /nfs/dbraw/zinc/06/24/96/183062496.db2.gz YYXIHXKHVZOLIX-HNNXBMFYSA-N 1 0 313.357 2.570 1 0 DFAFRO O=C1O[C@]2(CN1c1ccc3ncccc3c1)C[NH+]1CCC2CC1 ZINC000040565686 183104016 /nfs/dbraw/zinc/10/40/16/183104016.db2.gz DBSYPJWIPASPFS-SFHVURJKSA-N 1 0 309.369 2.656 1 0 DFAFRO CCC[N@@H+]1CCO[C@@H]2c3cc(C(=O)OCC)ccc3CC[C@H]21 ZINC000040937776 183149010 /nfs/dbraw/zinc/14/90/10/183149010.db2.gz DTNBLXRAVILHMO-IAGOWNOFSA-N 1 0 303.402 2.961 1 0 DFAFRO COc1ccc(C(=O)[C@H]2C[NH+]=C3C=CC=C(C)N3C2)cc1OC ZINC000043077685 183334309 /nfs/dbraw/zinc/33/43/09/183334309.db2.gz JVOOPNZXCLHVRP-AWEZNQCLSA-N 1 0 312.369 2.690 1 0 DFAFRO CC(C)n1nc(-c2ccc3[nH+]ccc(N)c3c2)c2c1ncnc2N ZINC000064479882 184297947 /nfs/dbraw/zinc/29/79/47/184297947.db2.gz GDPCGYDMVIPGLD-UHFFFAOYSA-N 1 0 319.372 2.787 1 0 DFAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2oc(C3CC3)nc21 ZINC000064503706 184298830 /nfs/dbraw/zinc/29/88/30/184298830.db2.gz OUENCNZMGZDHGX-CQSZACIVSA-N 1 0 311.385 2.529 1 0 DFAFRO Cc1nc(C(=O)NC2CC2)cc(-c2ccc(F)cc2F)c1C[NH3+] ZINC000066128589 184391280 /nfs/dbraw/zinc/39/12/80/184391280.db2.gz UKGGQFQSHIXLML-UHFFFAOYSA-N 1 0 317.339 2.686 1 0 DFAFRO CCC1=N[C@]2(CC[C@H]3C[N@H+](CC4CC4)C[C@H]32)C(=O)N1CC1CC1 ZINC000299842024 257103662 /nfs/dbraw/zinc/10/36/62/257103662.db2.gz IUEPBLXZXSIBLN-FCEWJHQRSA-N 1 0 315.461 2.538 1 0 DFAFRO C/C=C1/C[N@H+]2CC[C@@]34c5ccccc5NC3=C(C(=O)OC)[C@@H]1C[C@@H]24 ZINC000085487139 560076097 /nfs/dbraw/zinc/07/60/97/560076097.db2.gz AGZMFTKKLPHOMT-DKEATJHWSA-N 1 0 322.408 2.831 1 0 biogenic,in-vitro DFAFRO [NH3+]CCN1C(=O)SC(C=CCc2ccc(Cl)cc2)C1=O ZINC000082157396 185174046 /nfs/dbraw/zinc/17/40/46/185174046.db2.gz WXJRSAKBKMIILB-BASWHVEKSA-N 1 0 310.806 2.811 1 0 DFAFRO On1cc(C2CC[NH2+]CC2)c(-c2c[nH]c(-c3ccccc3)n2)n1 ZINC000096910961 185391093 /nfs/dbraw/zinc/39/10/93/185391093.db2.gz FOOVFCLLKVNCPB-UHFFFAOYSA-N 1 0 309.373 2.645 1 0 DFAFRO COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](CC(C)C)CN1CC2 ZINC000145443005 186037507 /nfs/dbraw/zinc/03/75/07/186037507.db2.gz HTTGVFNTQCNCHU-BHYGNILZSA-N 1 0 318.461 2.996 1 0 DFAFRO C[NH2+]Cc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1 ZINC000003832206 181048148 /nfs/dbraw/zinc/04/81/48/181048148.db2.gz QCAKFSWVNMXCGR-UHFFFAOYSA-N 1 0 305.381 2.771 1 0 DFAFRO CCOC(=O)c1n[n+](-c2ccccc2)c(-c2ccccc2)n1C ZINC000005334116 181231026 /nfs/dbraw/zinc/23/10/26/181231026.db2.gz HLBPBMJFFVWSAP-UHFFFAOYSA-N 1 0 308.361 2.541 2 0 DFAFRO CC/C=C\[C@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C1CCCC1 ZINC000005954602 181300545 /nfs/dbraw/zinc/30/05/45/181300545.db2.gz HCWJBVIFDNMRAA-DMMBRJPQSA-N 1 0 307.434 2.511 1 0 DFAFRO CC(=O)N1CCc2cc(C(=O)CN3C[C@H](C)C[C@H](C)C3)ccc21 ZINC000006737108 181379818 /nfs/dbraw/zinc/37/98/18/181379818.db2.gz MCDFPQPDHYTJJW-OKILXGFUSA-N 1 0 314.429 2.756 1 0 DFAFRO CCCCC[N@@H+]1CCc2nc(-c3cccnc3)[nH]c(=O)c2CC1 ZINC000019502213 182125736 /nfs/dbraw/zinc/12/57/36/182125736.db2.gz HCPPNJQIXDXWIM-UHFFFAOYSA-N 1 0 312.417 2.835 2 0 DFAFRO COc1cc(/C=C/CN2CCC[C@@H]([NH+]3CCCC3)C2)ccc1O ZINC000022851986 182337696 /nfs/dbraw/zinc/33/76/96/182337696.db2.gz LWOJFTNWRLIUHA-UKINESCASA-N 1 0 316.445 2.974 2 0 DFAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](CNc1cccc(Cl)c1)C2 ZINC000028127077 182509299 /nfs/dbraw/zinc/50/92/99/182509299.db2.gz INIMYGQHGBIDJT-SECBINFHSA-N 1 0 303.797 2.511 1 0 DFAFRO COc1ccc([C@@H](C)C(=O)OC2C[C@H]3CC[C@@H](C2)[N@H+]3C)cc1 ZINC000029404092 182564314 /nfs/dbraw/zinc/56/43/14/182564314.db2.gz VZQHPEXVJMIOGM-XIWBLNCNSA-N 1 0 303.402 2.967 1 0 DFAFRO Cn1cc(CN2CC[C@]3(C2)CCC[N@H+](CC(C)(C)C)C3)cn1 ZINC000039515488 183019066 /nfs/dbraw/zinc/01/90/66/183019066.db2.gz AAWMCDUOGYHGBU-SFHVURJKSA-N 1 0 304.482 2.754 1 0 DFAFRO CNc1nc(NC[C@H]2CC[N@H+](C)C2)nc2ccc(Cl)cc21 ZINC000040392117 183060014 /nfs/dbraw/zinc/06/00/14/183060014.db2.gz WHDUNKYGGPSGFZ-SNVBAGLBSA-N 1 0 305.813 2.689 1 0 DFAFRO CCNC(=O)[C@@]1(C)CCC[N@H+](CCOc2ccc(Cl)cc2)C1 ZINC000061898101 184193446 /nfs/dbraw/zinc/19/34/46/184193446.db2.gz DMFPGCWXVLCDHD-KRWDZBQOSA-N 1 0 324.852 2.957 3 0 DFAFRO [NH3+]CCCCN(Cc1nc2ccccc2[nH]1)Cc1ccccn1 ZINC000066076849 184387160 /nfs/dbraw/zinc/38/71/60/184387160.db2.gz OROVXBXVHGZRDH-UHFFFAOYSA-N 1 0 309.417 2.699 1 0 DFAFRO C[C@@H]([C@H](O)c1cccc(O)c1)[N@H+](C)CCc1cccc(O)c1 ZINC000085486975 560076087 /nfs/dbraw/zinc/07/60/87/560076087.db2.gz MIYFZRQLMPFNSJ-UGSOOPFHSA-N 1 0 301.386 2.694 1 0 biogenic,in-vitro DFAFRO CC(C)([NH3+])CNc1nc(-c2ccncc2F)cc2cnccc21 ZINC000095560860 185379959 /nfs/dbraw/zinc/37/99/59/185379959.db2.gz DVMQYKHCZLPSAP-UHFFFAOYSA-N 1 0 311.364 2.980 1 0 DFAFRO Cc1cccc(-c2cnn3c2nc(C)cc3NCC[NH+](C)C)c1 ZINC000095563296 185380044 /nfs/dbraw/zinc/38/00/44/185380044.db2.gz IQBIPXDJHCIJKA-UHFFFAOYSA-N 1 0 309.417 2.987 1 0 DFAFRO [NH3+][C@@H](CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1 ZINC000095582619 185381033 /nfs/dbraw/zinc/38/10/33/185381033.db2.gz OKICSQNGXCYUJC-LBPRGKRZSA-N 1 0 313.386 2.513 1 0 DFAFRO Cc1cc2ccccc2n1CCNC(=O)c1ccc(C[NH3+])cc1 ZINC000169351826 197745025 /nfs/dbraw/zinc/74/50/25/197745025.db2.gz QQHVXKDAGLZROR-UHFFFAOYSA-N 1 0 307.397 2.838 1 0 DFAFRO Cc1ccc2c(cccc2S(=O)(=O)NCCCCCC[NH3+])c1 ZINC000103229531 185439435 /nfs/dbraw/zinc/43/94/35/185439435.db2.gz ZKDIKUVJOYLMRY-UHFFFAOYSA-N 1 0 320.458 2.946 1 0 DFAFRO [NH3+][C@H]1CCCC[C@@H]1Nc1nccc(-c2c[nH]c3ncccc23)n1 ZINC000063298163 190696381 /nfs/dbraw/zinc/69/63/81/190696381.db2.gz XPHWIERLJBFPFV-ZFWWWQNUSA-N 1 0 308.389 2.702 1 0 DFAFRO O=S(=O)(c1ccccc1)c1ccc2c(c1)oc1c2CC[NH2+]C1 ZINC000073224736 191295296 /nfs/dbraw/zinc/29/52/96/191295296.db2.gz HKCRMSMUMPAIPI-UHFFFAOYSA-N 1 0 313.378 2.911 1 0 DFAFRO COC(=O)N1CCC2(CC1)CC[NH+](Cc1nccs1)CC2 ZINC000004237927 181086712 /nfs/dbraw/zinc/08/67/12/181086712.db2.gz GOFLFBGEQBOHGF-UHFFFAOYSA-N 1 0 309.435 2.588 1 0 DFAFRO CC1(C)CC(O)CC(C)(C)[NH+]1C[C@@H](O)COCc1ccccc1 ZINC000004263234 181089385 /nfs/dbraw/zinc/08/93/85/181089385.db2.gz ZZPQREZTAFKUBA-QGZVFWFLSA-N 1 0 321.461 2.578 3 0 DFAFRO CC(C)/C=C\[C@@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C1CCCC1 ZINC000005954629 181300571 /nfs/dbraw/zinc/30/05/71/181300571.db2.gz PZSSHNWVJGSMGY-GNQBBTMLSA-N 1 0 321.461 2.757 1 0 DFAFRO Cc1oc2c(cc3c(C)cc(=O)oc3c2C)c1C[NH2+]CCO ZINC000006069626 181310988 /nfs/dbraw/zinc/31/09/88/181310988.db2.gz GEUFHXIJTOGPOA-UHFFFAOYSA-N 1 0 301.342 2.546 1 0 DFAFRO COC(=O)CC[N+]1=CCC(c2ccccc2)(c2ccccc2)O1 ZINC000017216544 182079749 /nfs/dbraw/zinc/07/97/49/182079749.db2.gz TWSWHYZTRIRQFY-UHFFFAOYSA-N 1 0 310.373 2.912 1 0 DFAFRO Cc1cc(F)ccc1-c1ccccc1C[C@H]1C[NH2+]CCNC1=O ZINC000019571576 182131149 /nfs/dbraw/zinc/13/11/49/182131149.db2.gz YKJLFCLHVFVTMX-HNNXBMFYSA-N 1 0 312.388 2.679 2 0 DFAFRO C[NH+](C)CCN(Cc1cccnc1)CC1=Cc2ccccc2OC1 ZINC000022931581 182342851 /nfs/dbraw/zinc/34/28/51/182342851.db2.gz WUFAPIXIDFZIBY-UHFFFAOYSA-N 1 0 323.440 2.921 2 0 DFAFRO O=c1ccc2c3c(cc(O)c2o1)[C@@H](c1ccccc1)C[NH2+]CC3 ZINC000040943047 183149971 /nfs/dbraw/zinc/14/99/71/183149971.db2.gz HJOMCGIALRTRTI-MRXNPFEDSA-N 1 0 307.349 2.776 1 0 DFAFRO CC(C)N(C(=O)c1ccccc1C(F)(F)F)[C@H]1CC[NH2+]C1 ZINC000043019419 183328435 /nfs/dbraw/zinc/32/84/35/183328435.db2.gz UYHGUPUXXZHREH-NSHDSACASA-N 1 0 300.324 2.918 1 0 DFAFRO CC(C)(Cc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1 ZINC000045258548 183491679 /nfs/dbraw/zinc/49/16/79/183491679.db2.gz VQEMFMLRSUWWRL-GOSISDBHSA-N 1 0 315.413 2.529 1 0 DFAFRO [NH3+][C@H](Cc1cccc(F)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1 ZINC000058568310 184122737 /nfs/dbraw/zinc/12/27/37/184122737.db2.gz NDENTRIWSKFVRD-QGZVFWFLSA-N 1 0 324.359 2.724 1 0 DFAFRO COc1ccc(OC)c(NC(=O)Nc2nc([C@H](C)[NH3+])cs2)c1 ZINC000061926632 184196406 /nfs/dbraw/zinc/19/64/06/184196406.db2.gz FWBAZKNXSGYXMV-QMMMGPOBSA-N 1 0 322.390 2.824 3 0 DFAFRO COc1ccc(CN(C)C[C@@H]2CCCC[N@@H+]2C)c(OC)c1OC ZINC000019740112 295125076 /nfs/dbraw/zinc/12/50/76/295125076.db2.gz XXRFGAABDWHRRQ-HNNXBMFYSA-N 1 0 322.449 2.629 2 0 DFAFRO On1ncc(C2CC[NH2+]CC2)c1-c1c[nH]c(-c2ccccc2)n1 ZINC000096913324 185391222 /nfs/dbraw/zinc/39/12/22/185391222.db2.gz DPISUGVHZBSEIR-UHFFFAOYSA-N 1 0 309.373 2.645 1 0 DFAFRO COC(=O)CCCC[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1C ZINC000096923189 185391600 /nfs/dbraw/zinc/39/16/00/185391600.db2.gz ACXNLUWADFUZTG-HNNXBMFYSA-N 1 0 321.417 2.966 1 0 DFAFRO COc1ccccc1[C@H]1SCC(=O)N1CC[NH+]1CCCCC1 ZINC000096928643 185392263 /nfs/dbraw/zinc/39/22/63/185392263.db2.gz IYTGDTQBCGMVBH-QGZVFWFLSA-N 1 0 320.458 2.755 1 0 DFAFRO [NH3+][C@H]1CCCC[C@H]1Nc1nccc(-c2c[nH]c3ncccc23)n1 ZINC000063298160 190696307 /nfs/dbraw/zinc/69/63/07/190696307.db2.gz XPHWIERLJBFPFV-DZGCQCFKSA-N 1 0 308.389 2.702 1 0 DFAFRO CC[N@H+](C)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000139827378 186024387 /nfs/dbraw/zinc/02/43/87/186024387.db2.gz IOJRINOHGKXMLW-JAOVYUKBSA-N 1 0 307.434 2.774 1 0 DFAFRO CCc1nn(-c2ccccc2)c2cc(N3CC[NH2+]CC3)ccc12 ZINC000072176028 191071448 /nfs/dbraw/zinc/07/14/48/191071448.db2.gz PZZSAGCCWWPBMQ-UHFFFAOYSA-N 1 0 306.413 2.998 1 0 DFAFRO CC(C)(C[NH3+])NCc1coc(-c2ccccc2Br)n1 ZINC000072183102 191071771 /nfs/dbraw/zinc/07/17/71/191071771.db2.gz XKCXILHCAQXTTN-UHFFFAOYSA-N 1 0 324.222 2.931 1 0 DFAFRO Nc1nc2c3cc(Cl)ccc3oc2c(N2CCC[C@@H]([NH3+])C2)n1 ZINC000073196612 191289973 /nfs/dbraw/zinc/28/99/73/191289973.db2.gz FYTOGKABZDAWFH-SECBINFHSA-N 1 0 317.780 2.539 1 0 DFAFRO Cn1c2ccccc2c2c1ccn([C@@H]1C[NH+]3CCC1CC3)c2=O ZINC000003778389 181045132 /nfs/dbraw/zinc/04/51/32/181045132.db2.gz OLJPPWKUJOXYBN-QGZVFWFLSA-N 1 0 307.397 2.760 1 0 DFAFRO COc1ccccc1C[NH+]1CCC2(CCN(C(C)=O)CC2)CC1 ZINC000003955899 181058746 /nfs/dbraw/zinc/05/87/46/181058746.db2.gz BPJXXWKLKHSBFA-UHFFFAOYSA-N 1 0 316.445 2.920 1 0 DFAFRO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCCCCC3)C2=O)cc1 ZINC000004996568 181187280 /nfs/dbraw/zinc/18/72/80/181187280.db2.gz LTXJYAOVQORNSK-MRXNPFEDSA-N 1 0 316.401 2.593 1 0 DFAFRO [NH3+]CCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c31)NC2=O ZINC000013535953 181859502 /nfs/dbraw/zinc/85/95/02/181859502.db2.gz UCCQAENGEYATHZ-UHFFFAOYSA-N 1 0 311.316 2.877 1 0 DFAFRO O=C(OC[C@@H]1CC[N@@H+]2CCC[C@@H]12)c1cc(Cl)cn2ccnc12 ZINC000013681108 181878495 /nfs/dbraw/zinc/87/84/95/181878495.db2.gz JVMOCSXJYUVGSO-FZMZJTMJSA-N 1 0 319.792 2.629 1 0 DFAFRO C[NH2+]C1CN([C@H]2c3ccccc3CCc3ccc(OC)cc32)C1 ZINC000019367451 182120043 /nfs/dbraw/zinc/12/00/43/182120043.db2.gz VIDUWIVCTNAZSQ-FQEVSTJZSA-N 1 0 308.425 2.787 1 0 DFAFRO COc1cccc(CN2CCC[C@H]([NH2+]Cc3ccncc3)C2)c1 ZINC000019300899 182114471 /nfs/dbraw/zinc/11/44/71/182114471.db2.gz RFVAAQHDTGHGNV-SFHVURJKSA-N 1 0 311.429 2.844 2 0 DFAFRO Cc1nc2sccn2c1CN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000020536275 182227545 /nfs/dbraw/zinc/22/75/45/182227545.db2.gz ZEOIAHGOECGNTD-AWEZNQCLSA-N 1 0 304.463 2.764 2 0 DFAFRO Cc1nn(C)c2c1C(c1cccc(Br)c1)=[NH+]CCN2 ZINC000028094596 182507745 /nfs/dbraw/zinc/50/77/45/182507745.db2.gz HFGQSURQDZNRIJ-UHFFFAOYSA-N 1 0 319.206 2.754 1 0 DFAFRO Clc1ccccc1C[C@@H](c1cncs1)N1CC[NH2+]CC1 ZINC000036093235 182798296 /nfs/dbraw/zinc/79/82/96/182798296.db2.gz XEWUKTSZOJWBEW-AWEZNQCLSA-N 1 0 307.850 2.986 1 0 DFAFRO CCOC(=O)Cn1c2ccccc2c2c1CC[C@H]([NH+](C)C)C2 ZINC000039214085 183014726 /nfs/dbraw/zinc/01/47/26/183014726.db2.gz UNLUDNLXOLISML-ZDUSSCGKSA-N 1 0 300.402 2.623 1 0 DFAFRO Fc1cccc(F)c1O[C@@H](Cc1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000040949406 183150921 /nfs/dbraw/zinc/15/09/21/183150921.db2.gz ZVXWSRHRVJCNFV-IRXDYDNUSA-N 1 0 319.351 2.943 1 0 DFAFRO COc1ccc(C(=O)[C@H]2C[NH+]=C3C(C)=CC=CN3C2)cc1OC ZINC000043071430 183334386 /nfs/dbraw/zinc/33/43/86/183334386.db2.gz PSKITQPPXCVYFG-AWEZNQCLSA-N 1 0 312.369 2.690 1 0 DFAFRO COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CC[NH2+]C1 ZINC000049807691 183759956 /nfs/dbraw/zinc/75/99/56/183759956.db2.gz SSJCYIYLFOYNBK-UHFFFAOYSA-N 1 0 306.365 2.984 1 0 DFAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000061905264 184194229 /nfs/dbraw/zinc/19/42/29/184194229.db2.gz CZLUYTCBEWWBFO-SFHVURJKSA-N 1 0 318.417 2.544 3 0 DFAFRO COCCNC(=O)[C@@]1(C)CC[N@H+](Cc2ccc(C(C)C)cc2)C1 ZINC000061930782 184196162 /nfs/dbraw/zinc/19/61/62/184196162.db2.gz UPBINMSRBZXZLA-IBGZPJMESA-N 1 0 318.461 2.785 3 0 DFAFRO COc1cc2c(cc1OC)[C@H]1[C@@H]3C(=CC[N@@H+]3CC2)C=C[C@H]1OC ZINC000085506231 560074597 /nfs/dbraw/zinc/07/45/97/560074597.db2.gz GMFNJYPJDDUALV-LZQZEXGQSA-N 1 0 313.397 2.539 1 0 biogenic,in-vitro DFAFRO C[C@@H]1[NH2+][C@H](CCCCCCCCCC[C@@H](O)CO)CC[C@@H]1O ZINC000034516836 560087200 /nfs/dbraw/zinc/08/72/00/560087200.db2.gz ATZALMRXHIBLKA-MLHJIOFPSA-N 1 0 315.498 2.742 1 0 biogenic,in-vitro DFAFRO N=C(Nc1ccc2c(c1)CCN2[C@@H]1CC[NH2+]C1)c1cccs1 ZINC000095563333 185379851 /nfs/dbraw/zinc/37/98/51/185379851.db2.gz BRSFLOUTQGEAHB-CQSZACIVSA-N 1 0 312.442 2.910 1 0 DFAFRO O=C1CS[C@H](c2cccc(F)c2)N1CC[NH+]1CCCCC1 ZINC000096928631 185392320 /nfs/dbraw/zinc/39/23/20/185392320.db2.gz NKHUSNNOPDBRIE-MRXNPFEDSA-N 1 0 308.422 2.886 1 0 DFAFRO COc1cc2c(cc1OC)[C@H]1C[C@@H]([NH3+])[C@@H](CC(C)C)CN1CC2 ZINC000090528860 185300783 /nfs/dbraw/zinc/30/07/83/185300783.db2.gz HTTGVFNTQCNCHU-USXIJHARSA-N 1 0 318.461 2.996 1 0 DFAFRO Cc1ccnc(Nc2cccc(-c3ccnc(NCC[NH3+])c3)n2)c1 ZINC000084687286 192455839 /nfs/dbraw/zinc/45/58/39/192455839.db2.gz NUAQVTPRWVEKDH-UHFFFAOYSA-N 1 0 320.400 2.961 1 0 DFAFRO Cc1noc(C)c1C(=O)N1CCC[C@@]2(CC[N@@H+](CC(C)C)C2)C1 ZINC000003955985 181058758 /nfs/dbraw/zinc/05/87/58/181058758.db2.gz HFCAOQMJFHGRGW-SFHVURJKSA-N 1 0 319.449 2.876 1 0 DFAFRO CCC[N@@H+]1C[C@@H]2CCC[C@@]3(C1)C(=O)NC1(CCCCC1)N=C23 ZINC000002700784 283354668 /nfs/dbraw/zinc/35/46/68/283354668.db2.gz NDSKNSYQFVBUKC-YOEHRIQHSA-N 1 0 303.450 2.730 1 0 DFAFRO O=C(Cc1ccc(F)cc1)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000019223777 182108512 /nfs/dbraw/zinc/10/85/12/182108512.db2.gz BREMNGKTHCWPFK-INIZCTEOSA-N 1 0 304.409 2.703 2 0 DFAFRO [NH3+][C@@H]1CCc2nn(-c3ccc(F)cc3)c(-c3ccncc3)c2C1 ZINC000019337128 182117024 /nfs/dbraw/zinc/11/70/24/182117024.db2.gz DPHOBMKFBXMUSF-CQSZACIVSA-N 1 0 308.360 2.889 2 0 DFAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccncc2)C1C(=O)OC ZINC000019418565 182122349 /nfs/dbraw/zinc/12/23/49/182122349.db2.gz AOAYLNCMHQMYSU-YEQVNJDRSA-N 1 0 302.330 2.503 1 0 DFAFRO COc1cccc(OC[C@H](O)C[NH2+][C@@H]2CCCC(C)(C)C2)c1 ZINC000019885000 182160906 /nfs/dbraw/zinc/16/09/06/182160906.db2.gz GLITXYPDGIICMB-HUUCEWRRSA-N 1 0 307.434 2.993 2 0 DFAFRO Cc1ccsc1CN1CCC[C@H]([NH+]2CCC(CO)CC2)C1 ZINC000020534249 182228023 /nfs/dbraw/zinc/22/80/23/182228023.db2.gz YTWMGOYGESEWCL-INIZCTEOSA-N 1 0 308.491 2.725 1 0 DFAFRO OCCN1CC[NH+]([C@H]2C[C@@H](c3ccccc3)c3ccccc32)CC1 ZINC000022937718 182342063 /nfs/dbraw/zinc/34/20/63/182342063.db2.gz UAAUMFKLNOFEDU-SFTDATJTSA-N 1 0 322.452 2.873 1 0 DFAFRO CN(C(=O)COc1ccccc1)[C@@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000026834895 182455140 /nfs/dbraw/zinc/45/51/40/182455140.db2.gz RZJGYBAZIAUKGJ-MSOLQXFVSA-N 1 0 316.445 2.931 1 0 DFAFRO C[NH2+]CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000028395642 182522691 /nfs/dbraw/zinc/52/26/91/182522691.db2.gz SYEDBQQYWDGLOO-UHFFFAOYSA-N 1 0 314.410 2.640 1 0 DFAFRO [NH3+][C@H]1CC[C@@H](C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)CC1 ZINC000101362728 193812097 /nfs/dbraw/zinc/81/20/97/193812097.db2.gz WHXKGHDWNQPZNP-HOMQSWHASA-N 1 0 319.792 2.638 1 0 DFAFRO CC(C)CCNc1cc(N[C@H]2CC[C@H]([NH3+])CC2)nc2ccnn21 ZINC000101556730 193819896 /nfs/dbraw/zinc/81/98/96/193819896.db2.gz CVVSJBKXLVKCAB-OKILXGFUSA-N 1 0 316.453 2.869 1 0 DFAFRO CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)c2ccccc21 ZINC000101787759 193842430 /nfs/dbraw/zinc/84/24/30/193842430.db2.gz PVLJAKPVNWWVDA-WDNDVIMCSA-N 1 0 312.417 2.630 1 0 DFAFRO C[NH+](C)CC[C@H]1CN(C(=O)Nc2cccc(Cl)c2)CCO1 ZINC000039413496 183018239 /nfs/dbraw/zinc/01/82/39/183018239.db2.gz LCVSMTYCBYYWGB-AWEZNQCLSA-N 1 0 311.813 2.524 1 0 DFAFRO C[C@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@H]12 ZINC000040466413 183072844 /nfs/dbraw/zinc/07/28/44/183072844.db2.gz TXYQVRGSLNGUJS-LOFBVBFDSA-N 1 0 324.424 2.998 1 0 DFAFRO C[NH+]1CCN(C2=Nc3ccccc3CC=C2c2cccnc2)CC1 ZINC000040504243 183084476 /nfs/dbraw/zinc/08/44/76/183084476.db2.gz MIYZLKLYKJNWPT-UHFFFAOYSA-N 1 0 318.424 2.999 1 0 DFAFRO [NH3+]CCCNc1cc2c(cn1)ncnc2NC1CCCCC1 ZINC000040892646 183146293 /nfs/dbraw/zinc/14/62/93/183146293.db2.gz YYBIHKMINYNWQT-UHFFFAOYSA-N 1 0 300.410 2.530 1 0 DFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1c(C)cccc1F ZINC000040975818 183153952 /nfs/dbraw/zinc/15/39/52/183153952.db2.gz VQGISMYTICCORC-ZWKOTPCHSA-N 1 0 301.361 2.761 1 0 DFAFRO O=C1NCCc2c3c(CC[NH2+]C4CCCCC4)c[nH]c3ccc21 ZINC000042921034 183318580 /nfs/dbraw/zinc/31/85/80/183318580.db2.gz IBXVMVQPTZTSMW-UHFFFAOYSA-N 1 0 311.429 2.919 1 0 DFAFRO Cc1nnn([C@@H](CC[NH+](C)C)c2ccc3cc(F)ccc3c2)n1 ZINC000064373288 184296043 /nfs/dbraw/zinc/29/60/43/184296043.db2.gz XLHBGLMPNFVKBD-KRWDZBQOSA-N 1 0 313.380 2.815 1 0 DFAFRO Cc1nc(C(=O)N2CCCC2)cc(-c2ccccc2F)c1C[NH3+] ZINC000066103625 184389992 /nfs/dbraw/zinc/38/99/92/184389992.db2.gz RHRMFJFCSJPGAQ-UHFFFAOYSA-N 1 0 313.376 2.891 1 0 DFAFRO CC(C)[NH+]1CCC2(C[C@@H](CC(N)=O)c3ccc(F)cc32)CC1 ZINC000096079416 273529992 /nfs/dbraw/zinc/52/99/92/273529992.db2.gz IDHHYCQIZHKCSE-CYBMUJFWSA-N 1 0 304.409 2.930 1 0 DFAFRO COc1cc(O)cc2c1CC[N@H+]1CCC3=CC[C@H](OC)C[C@]321 ZINC000095910142 560059042 /nfs/dbraw/zinc/05/90/42/560059042.db2.gz RDXIEGVPUDECJS-KSSFIOAISA-N 1 0 301.386 2.593 1 0 biogenic,in-vitro DFAFRO CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](O)[C@H](CO)[NH2+]1 ZINC000085809643 560066742 /nfs/dbraw/zinc/06/67/42/560066742.db2.gz DPSQDOCBOUVEOW-FGTMMUONSA-N 1 0 313.482 2.950 1 0 biogenic,in-vitro DFAFRO CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO ZINC000014419894 560221258 /nfs/dbraw/zinc/22/12/58/560221258.db2.gz LKHKEQFLKWCGTG-BBWFWOEESA-N 1 0 303.487 2.585 1 0 in-vitro DFAFRO O=C([C@@H](Cc1ccccc1)c1ccccc1)N1CCC[NH2+]CC1 ZINC000095555414 185379792 /nfs/dbraw/zinc/37/97/92/185379792.db2.gz PKDSUOPRWXGATL-IBGZPJMESA-N 1 0 308.425 2.835 1 0 DFAFRO COc1cccc(C[NH2+]CCCNC(=O)Nc2ccccc2)c1 ZINC000095577809 185380808 /nfs/dbraw/zinc/38/08/08/185380808.db2.gz CAKUQTCSYHAAGX-UHFFFAOYSA-N 1 0 313.401 2.997 1 0 DFAFRO [NH3+][C@H](CNC(=O)Nc1ccc2nnsc2c1)c1ccccc1 ZINC000095582618 185381302 /nfs/dbraw/zinc/38/13/02/185381302.db2.gz OKICSQNGXCYUJC-GFCCVEGCSA-N 1 0 313.386 2.513 1 0 DFAFRO COc1cc2c(c[n+]3c4c2CCC[C@@H]4CC3)c(OC)c1OC ZINC000001654914 180884708 /nfs/dbraw/zinc/88/47/08/180884708.db2.gz NSPZQGTYRCZOMX-LLVKDONJSA-N 1 0 300.378 2.977 1 0 DFAFRO OCCOc1ccc2c(c1)CCC1(CC[NH+](C3CCC3)CC1)O2 ZINC000073219154 191294266 /nfs/dbraw/zinc/29/42/66/191294266.db2.gz ZXCTUMANKFYHJS-UHFFFAOYSA-N 1 0 317.429 2.770 1 0 DFAFRO CCc1c(C)[nH]c2cc(OCC[NH+](C)C)c(Cl)cc2c1=O ZINC000073224331 191295554 /nfs/dbraw/zinc/29/55/54/191295554.db2.gz XHEOKUFEZQNHIU-UHFFFAOYSA-N 1 0 308.809 2.993 1 0 DFAFRO CCC[NH+]1CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1 ZINC000020575414 182234823 /nfs/dbraw/zinc/23/48/23/182234823.db2.gz IPFXYSNSODSYPS-UHFFFAOYSA-N 1 0 322.412 2.884 1 0 DFAFRO Cc1c2c(c(C)c(O)c1C)[C@H](C[NH+]1CCN(C)CC1)C(C)(C)O2 ZINC000022444742 182321532 /nfs/dbraw/zinc/32/15/32/182321532.db2.gz PDDUBUNHOQKCOS-HNNXBMFYSA-N 1 0 318.461 2.819 1 0 DFAFRO Cc1ccc2nc(-c3ccc(F)cc3)c(CN3CC[NH2+]CC3)n2c1 ZINC000022465051 182323114 /nfs/dbraw/zinc/32/31/14/182323114.db2.gz NFDTVXARLWAIHX-UHFFFAOYSA-N 1 0 324.403 2.854 2 0 DFAFRO O[C@H]1CCCC[C@H]1[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000028237172 182515184 /nfs/dbraw/zinc/51/51/84/182515184.db2.gz NSSLJNISPRCIIP-CVEARBPZSA-N 1 0 309.837 2.927 1 0 DFAFRO c1cnc(N2CCCCCCC2)c(C[NH2+]C[C@@H]2CCOC2)c1 ZINC000039372135 183016988 /nfs/dbraw/zinc/01/69/88/183016988.db2.gz STCKVNWHJQVKON-INIZCTEOSA-N 1 0 303.450 2.978 1 0 DFAFRO CC(C)[N@@H+]1CCC[C@H](c2nc3c(cccc3C(N)=O)[nH]2)CC1 ZINC000040392839 183060656 /nfs/dbraw/zinc/06/06/56/183060656.db2.gz FXBMDRVJDXWALE-LBPRGKRZSA-N 1 0 300.406 2.640 1 0 DFAFRO CCC/C(=C/c1ccccc1OC[C@H](O)C[NH2+]C(C)C)CO ZINC000040466725 183072950 /nfs/dbraw/zinc/07/29/50/183072950.db2.gz BHKMQOUEAZCGNV-XBNGYDHASA-N 1 0 307.434 2.600 1 0 DFAFRO Cc1cccc2nc(-c3cccnc3NCC[NH+](C)C)oc(=O)c12 ZINC000042921238 183318206 /nfs/dbraw/zinc/31/82/06/183318206.db2.gz PPWHPFPLUVQVDH-UHFFFAOYSA-N 1 0 324.384 2.532 1 0 DFAFRO Cc1nnn([C@H](CC[NH+](C)C)c2ccc3cc(F)ccc3c2)n1 ZINC000058590573 184124277 /nfs/dbraw/zinc/12/42/77/184124277.db2.gz XLHBGLMPNFVKBD-QGZVFWFLSA-N 1 0 313.380 2.815 1 0 DFAFRO Cc1ccc2c3c(ccc(N(C)Cc4ccnnc4)c31)NC2=[NH2+] ZINC000013741459 581093096 /nfs/dbraw/zinc/09/30/96/581093096.db2.gz HTFYATMTEQCAPK-UHFFFAOYSA-N 1 0 303.369 2.925 1 0 DFAFRO Cc1nc(Nc2cnccn2)cc([C@H]2CCC[N@@H+](C(C)C)C2)n1 ZINC000072360150 191130937 /nfs/dbraw/zinc/13/09/37/191130937.db2.gz SRFJBNWYWLZGPM-AWEZNQCLSA-N 1 0 312.421 2.906 1 0 DFAFRO COCC(=O)N1CCC2(CCC[N@H+](Cc3ccccc3)C2)CC1 ZINC000004238100 181086875 /nfs/dbraw/zinc/08/68/75/181086875.db2.gz TXJWHLXWWHOMOT-UHFFFAOYSA-N 1 0 316.445 2.538 1 0 DFAFRO COC(=O)c1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2ccccc2)cc1 ZINC000006036809 181306868 /nfs/dbraw/zinc/30/68/68/181306868.db2.gz HGAQACVANZGWKA-RDTXWAMCSA-N 1 0 313.397 2.727 1 0 DFAFRO c1ccc(CN2CCc3nc([C@H]4CCCC[NH2+]4)ncc3C2)cc1 ZINC000019372337 182120870 /nfs/dbraw/zinc/12/08/70/182120870.db2.gz BXYSWHOMANBTDE-GOSISDBHSA-N 1 0 308.429 2.850 2 0 DFAFRO C[NH+](C)CCN(Cc1cccnc1)Cc1c(F)cccc1F ZINC000022931556 182342896 /nfs/dbraw/zinc/34/28/96/182342896.db2.gz RKQRVRLRZVIQHJ-UHFFFAOYSA-N 1 0 305.372 2.924 2 0 DFAFRO CC(C)(C)[NH2+]C[C@H](O)COc1cccc2c1[C@]1(O)CCCC[C@H]21 ZINC000027872248 182494408 /nfs/dbraw/zinc/49/44/08/182494408.db2.gz GGXUJGISHRKINL-OHNRDTAOSA-N 1 0 319.445 2.673 1 0 DFAFRO Cc1cnc2c(NCC[NH3+])nc3cc(-c4ccc[nH]4)sc3n12 ZINC000028950712 182546359 /nfs/dbraw/zinc/54/63/59/182546359.db2.gz DDOFIMMBCNWUIK-UHFFFAOYSA-N 1 0 312.402 2.618 1 0 DFAFRO C[C@H](O)c1ccc2c(c1)[C@@H]([NH+]1CCCCC1)[C@H](O)C(C)(C)O2 ZINC000029328784 182560736 /nfs/dbraw/zinc/56/07/36/182560736.db2.gz XVOAVQQFEBUIBF-VUCTXSBTSA-N 1 0 305.418 2.799 1 0 DFAFRO C[NH+](C)[C@H]1C[C@H](c2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc32)C1 ZINC000101102131 193808255 /nfs/dbraw/zinc/80/82/55/193808255.db2.gz JLDUTSKKXXJGGG-MELADBBJSA-N 1 0 313.401 2.626 1 0 DFAFRO [NH3+]C1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 ZINC000036124449 182804326 /nfs/dbraw/zinc/80/43/26/182804326.db2.gz ADMFLILDQJSEIK-UHFFFAOYSA-N 1 0 308.389 2.702 1 0 DFAFRO COc1ccc(C(=O)[C@H]2C[NH+]=C3C=C(C)C=CN3C2)cc1F ZINC000043013120 183327749 /nfs/dbraw/zinc/32/77/49/183327749.db2.gz BKYXZLVDVRWMQZ-ZDUSSCGKSA-N 1 0 300.333 2.821 1 0 DFAFRO C[NH+]1CCC(Oc2nc(N)nc3c2CCCC32CCCC2)CC1 ZINC000049067109 183709478 /nfs/dbraw/zinc/70/94/78/183709478.db2.gz WGLAOYZEGTWIIG-UHFFFAOYSA-N 1 0 316.449 2.680 1 0 DFAFRO NC(=O)c1cccc2[nH]c(-c3ccc(C4CC[NH2+]CC4)cc3)nc21 ZINC000049067301 183709867 /nfs/dbraw/zinc/70/98/67/183709867.db2.gz FJMYVHKWFNIERC-UHFFFAOYSA-N 1 0 320.396 2.796 1 0 DFAFRO CN(C)C(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)[N@@H+]2C ZINC000058498230 184120525 /nfs/dbraw/zinc/12/05/25/184120525.db2.gz CNOYGCOPXSTHED-WCVJEAGWSA-N 1 0 306.837 2.995 1 0 DFAFRO O=C1c2ccc(-c3ccncc3)cc2CCN1CC[NH+]1CCCC1 ZINC000059113825 184134881 /nfs/dbraw/zinc/13/48/81/184134881.db2.gz OYOUUSCAVHSQKA-UHFFFAOYSA-N 1 0 321.424 2.843 1 0 DFAFRO [NH3+]CCCNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000064580643 184301199 /nfs/dbraw/zinc/30/11/99/184301199.db2.gz LBXNLSJFSBBCKI-UHFFFAOYSA-N 1 0 322.368 2.786 1 0 DFAFRO COc1cc2c(cc1O)C[C@H]1[NH2+]CCc3cc4c(c-2c31)OCO4 ZINC000008829782 274102727 /nfs/dbraw/zinc/10/27/27/274102727.db2.gz VYJUHRAQPIBWNV-GFCCVEGCSA-N 1 0 311.337 2.539 3 0 DFAFRO NC(=O)c1ccc(-c2cc([C@@H]3C[C@H]4CC[C@@H]3[NH2+]4)cnc2F)cc1 ZINC000095552444 185379478 /nfs/dbraw/zinc/37/94/78/185379478.db2.gz QGEMISSKSNIODJ-YCPHGPKFSA-N 1 0 311.360 2.595 1 0 DFAFRO O=c1cc(-c2ccccc2)c2ccccc2n1C[C@H]1C[NH2+]CCO1 ZINC000095586635 185381706 /nfs/dbraw/zinc/38/17/06/185381706.db2.gz NCANIKGDAMBPHY-MRXNPFEDSA-N 1 0 320.392 2.657 1 0 DFAFRO CCOc1cccc(-c2nc(CN3CCC[N@H+](C)CC3)co2)c1 ZINC000072102695 191036505 /nfs/dbraw/zinc/03/65/05/191036505.db2.gz XWNRIEYCWFSYDO-UHFFFAOYSA-N 1 0 315.417 2.878 1 0 DFAFRO CN([C@H]1CCCC[C@H]1[NH+]1CCCC1)S(=O)(=O)c1ccccc1 ZINC000001657951 180885092 /nfs/dbraw/zinc/88/50/92/180885092.db2.gz HIBDABZFAXNNBV-DLBZAZTESA-N 1 0 322.474 2.714 1 0 DFAFRO O=C1c2cccc3cccc(c32)C(=O)N1[C@@H]1C[NH+]2CCC1CC2 ZINC000003782115 181046456 /nfs/dbraw/zinc/04/64/56/181046456.db2.gz HNEIGAAGXACRLT-MRXNPFEDSA-N 1 0 306.365 2.530 1 0 DFAFRO CC(C)C[N@@H+]1CC[C@]2(C1)CCCN(C(=O)c1ccncc1)C2 ZINC000003956012 181058966 /nfs/dbraw/zinc/05/89/66/181058966.db2.gz IJGJSVVUKVPMGI-SFHVURJKSA-N 1 0 301.434 2.666 1 0 DFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(C2=NNC(=O)CC2)cc1 ZINC000073222772 191294341 /nfs/dbraw/zinc/29/43/41/191294341.db2.gz PXYUUQSMMYUYSP-CQSZACIVSA-N 1 0 315.417 2.554 1 0 DFAFRO Cc1csc(-c2[nH]c(C[NH3+])nc2-c2ccc3c(c2)OCO3)n1 ZINC000073312217 191303288 /nfs/dbraw/zinc/30/32/88/191303288.db2.gz MBTAXWYDKFCVAW-UHFFFAOYSA-N 1 0 314.370 2.696 1 0 DFAFRO N=C(Nc1ccc2c(c1)N([C@@H]1CC[NH2+]C1)CC2)c1cccs1 ZINC000073312534 191303335 /nfs/dbraw/zinc/30/33/35/191303335.db2.gz KLHSRXULOAKIFQ-CQSZACIVSA-N 1 0 312.442 2.910 1 0 DFAFRO [NH3+]CCCC[C@H]1CNC(=S)N1CC1(c2ccccc2)CC1 ZINC000015952352 182025618 /nfs/dbraw/zinc/02/56/18/182025618.db2.gz PCKURHWZBYEWOI-HNNXBMFYSA-N 1 0 303.475 2.817 3 0 DFAFRO Cn1ccnc1C1(O)[C@@H]2CCC[C@H]1C[N@@H+](CC1CCCCC1)C2 ZINC000019291361 182113700 /nfs/dbraw/zinc/11/37/00/182113700.db2.gz HCYSJLZFDNEJQL-JJTKIYQPSA-N 1 0 317.477 2.920 2 0 DFAFRO CN1CC=CC[C@@H](C2CC[NH+](CCc3ccccc3)CC2)C1=O ZINC000019696284 182137597 /nfs/dbraw/zinc/13/75/97/182137597.db2.gz OCXRKNWWQSLIJY-IBGZPJMESA-N 1 0 312.457 2.976 2 0 DFAFRO Cn1cc(C[NH2+]CC2(N3CCCCC3)Cc3ccccc3C2)cn1 ZINC000019739770 182141200 /nfs/dbraw/zinc/14/12/00/182141200.db2.gz NLMQWKAHOQBLAB-UHFFFAOYSA-N 1 0 324.472 2.533 2 0 DFAFRO O=C(NCCC1=[NH+]CCN1)[C@H](c1ccccc1)C1CCCCC1 ZINC000026385705 182439391 /nfs/dbraw/zinc/43/93/91/182439391.db2.gz LZSPODURFRKUQU-GOSISDBHSA-N 1 0 313.445 2.859 1 0 DFAFRO Cc1ccnc2c(N[C@@H](C)CCC[NH3+])cc3c(c12)OCCO3 ZINC000028019224 182505584 /nfs/dbraw/zinc/50/55/84/182505584.db2.gz BAQIAANQWICKSC-LBPRGKRZSA-N 1 0 301.390 2.854 1 0 DFAFRO C[C@H](CC[NH2+]C1CCCC1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040936761 183149143 /nfs/dbraw/zinc/14/91/43/183149143.db2.gz NPMJSVQNMVYLOG-LLVKDONJSA-N 1 0 300.406 2.688 1 0 DFAFRO COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@H](CC(C)C)CN1CC2 ZINC000058608855 184125025 /nfs/dbraw/zinc/12/50/25/184125025.db2.gz HTTGVFNTQCNCHU-HYVNUMGLSA-N 1 0 318.461 2.996 1 0 DFAFRO Cc1cccc(-c2cc(N3CCC[N@@H+](C)CC3)n3nccc3n2)c1 ZINC000061926035 184195637 /nfs/dbraw/zinc/19/56/37/184195637.db2.gz FZCCPJAASFEUTL-UHFFFAOYSA-N 1 0 321.428 2.847 3 0 DFAFRO COc1cc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc32)ccc1O ZINC000000895699 560178880 /nfs/dbraw/zinc/17/88/80/560178880.db2.gz WQTCGADWPORGNB-CQSZACIVSA-N 1 0 315.369 2.545 1 0 in-vitro DFAFRO Fc1ccc(CCCC[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000082158461 185174153 /nfs/dbraw/zinc/17/41/53/185174153.db2.gz GTBFEJIEYNPFMI-UHFFFAOYSA-N 1 0 314.408 2.761 1 0 DFAFRO CN(Cc1ccnc(CO)c1)c1ccc2c3c(cccc31)C(=[NH2+])N2 ZINC000013741454 190638728 /nfs/dbraw/zinc/63/87/28/190638728.db2.gz SFUFTYNMNIMJBH-UHFFFAOYSA-N 1 0 318.380 2.714 1 0 DFAFRO CC(C)([NH3+])C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072136808 191046134 /nfs/dbraw/zinc/04/61/34/191046134.db2.gz BCYDZJPXQYCBLY-UHFFFAOYSA-N 1 0 305.765 2.575 1 0 DFAFRO C[NH2+]Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1 ZINC000003832208 181047576 /nfs/dbraw/zinc/04/75/76/181047576.db2.gz BOJBPWPCEDTFBT-UHFFFAOYSA-N 1 0 305.381 2.771 1 0 DFAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccc(Cl)cc1)C2 ZINC000005967187 181301916 /nfs/dbraw/zinc/30/19/16/181301916.db2.gz OLUBFGKMXSPBNJ-QXULXFAOSA-N 1 0 323.820 2.584 1 0 DFAFRO CC[NH+](CC)CCNc1ncnc2c3cc(OC)ccc3[nH]c21 ZINC000006499417 181346476 /nfs/dbraw/zinc/34/64/76/181346476.db2.gz SXIFQGBDNMXJSD-UHFFFAOYSA-N 1 0 313.405 2.825 1 0 DFAFRO C[C@@H]1CCCCN1C(=O)[C@@H](N)CC[NH2+]Cc1ccc(Cl)cc1 ZINC000013561258 181861822 /nfs/dbraw/zinc/86/18/22/181861822.db2.gz POOPGRHMUPMLQW-CJNGLKHVSA-N 1 0 323.868 2.548 1 0 DFAFRO NC(=[NH2+])c1ccc2[nH]c(C3=NNC(c4ccccc4)C3=O)nc2c1 ZINC000016052038 182031121 /nfs/dbraw/zinc/03/11/21/182031121.db2.gz CKSIVONWCYACAP-UHFFFAOYSA-N 1 0 318.340 2.610 1 0 in-vivo DFAFRO CC(C)(C)CC(=O)N1CCc2nc([C@H]3CCCC[NH2+]3)ncc2C1 ZINC000019082705 182104472 /nfs/dbraw/zinc/10/44/72/182104472.db2.gz KWMIEUOUBFNLRM-OAHLLOKOSA-N 1 0 316.449 2.612 2 0 DFAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(O)c2)C1C(=O)OC ZINC000019418882 182122640 /nfs/dbraw/zinc/12/26/40/182122640.db2.gz FDOCXSFXXSHWOF-WSTOHFRZSA-N 1 0 317.341 2.813 1 0 DFAFRO CC1CCC(CNCc2cccnc2N(C)C)([NH+](C)C)CC1 ZINC000019495943 182124978 /nfs/dbraw/zinc/12/49/78/182124978.db2.gz XYHHYFYQLKXELU-UHFFFAOYSA-N 1 0 304.482 2.748 2 0 DFAFRO COc1cccc(OC[C@@H](O)C[NH2+][C@@H]2CCCC(C)(C)C2)c1 ZINC000019884998 182160782 /nfs/dbraw/zinc/16/07/82/182160782.db2.gz GLITXYPDGIICMB-CABCVRRESA-N 1 0 307.434 2.993 2 0 DFAFRO COc1ccc([C@@H](c2ccccc2)N2CC[NH2+]CC2)cc1OC ZINC000022117727 182309323 /nfs/dbraw/zinc/30/93/23/182309323.db2.gz ZFDPUNNZCYAHBV-LJQANCHMSA-N 1 0 312.413 2.698 2 0 DFAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(CCOC2CCCC2)cc1 ZINC000025966886 182426089 /nfs/dbraw/zinc/42/60/89/182426089.db2.gz SCYPZOOXJIXOSC-KRWDZBQOSA-N 1 0 321.461 2.926 1 0 DFAFRO NC(=O)c1cccc2[nH]c(C3CC[NH+](C4CCCC4)CC3)nc21 ZINC000040835180 183140197 /nfs/dbraw/zinc/14/01/97/183140197.db2.gz XAYSTJWGYXJQIP-UHFFFAOYSA-N 1 0 312.417 2.784 1 0 DFAFRO CCC[N@@H+]1CCCC[C@]1(C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040980913 183154712 /nfs/dbraw/zinc/15/47/12/183154712.db2.gz TUJCKTUZCVMCML-QGZVFWFLSA-N 1 0 300.406 2.773 1 0 DFAFRO Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CC[NH+](C)CC2)n1 ZINC000064235658 184293100 /nfs/dbraw/zinc/29/31/00/184293100.db2.gz XVSGVXXZKSGHBM-UHFFFAOYSA-N 1 0 314.437 2.805 1 0 DFAFRO CC(C)[NH+]1CCC(c2nc(-c3ccc(CO)cc3)no2)CC1 ZINC000020540136 257103175 /nfs/dbraw/zinc/10/31/75/257103175.db2.gz XOGLJRATMDWMCJ-UHFFFAOYSA-N 1 0 301.390 2.817 2 0 DFAFRO C[N@H+]1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]2C1 ZINC000082150094 192362571 /nfs/dbraw/zinc/36/25/71/192362571.db2.gz BTYHECXMCMQKBV-OKILXGFUSA-N 1 0 304.393 2.896 1 0 DFAFRO COc1ccc2c3c1O[C@@H]1C(OC)=CC[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000144132846 398904737 /nfs/dbraw/zinc/90/47/37/398904737.db2.gz XJZOLKDBHJPTAT-PRSFTHDCSA-N 1 0 313.397 2.504 2 0 DFAFRO CC/C=C\[C@@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C1CCCC1 ZINC000005954603 181300697 /nfs/dbraw/zinc/30/06/97/181300697.db2.gz HCWJBVIFDNMRAA-CPWWUIAISA-N 1 0 307.434 2.511 1 0 DFAFRO Cc1nc(CC[NH+]2CCC(Oc3cccnc3)CC2)cs1 ZINC000020514128 182225842 /nfs/dbraw/zinc/22/58/42/182225842.db2.gz SYYAATXQUAKYFC-UHFFFAOYSA-N 1 0 303.431 2.932 2 0 DFAFRO OCCN1CC[NH+]([C@H]2C[C@H](c3ccccc3)c3ccccc32)CC1 ZINC000022937724 182342722 /nfs/dbraw/zinc/34/27/22/182342722.db2.gz UAAUMFKLNOFEDU-RTWAWAEBSA-N 1 0 322.452 2.873 1 0 DFAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOC2CCCC2)cc1 ZINC000025966880 182426572 /nfs/dbraw/zinc/42/65/72/182426572.db2.gz SCYPZOOXJIXOSC-QGZVFWFLSA-N 1 0 321.461 2.926 1 0 DFAFRO C[C@H]1[NH+]=C(NC[C@@H]2COc3ccccc3O2)Nc2ccccc21 ZINC000029131001 182553441 /nfs/dbraw/zinc/55/34/41/182553441.db2.gz SPAQCQRKVLKZDS-CHWSQXEVSA-N 1 0 309.369 2.768 1 0 DFAFRO [NH3+]CCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000034322239 182731620 /nfs/dbraw/zinc/73/16/20/182731620.db2.gz LGYLONLVNWTPCP-QGZVFWFLSA-N 1 0 321.428 2.796 1 0 DFAFRO C/C=C(\c1ccccc1OC[C@@H](O)C[NH2+]C(C)C)n1ccnc1 ZINC000040503498 183084612 /nfs/dbraw/zinc/08/46/12/183084612.db2.gz IZTMSRLPYRMQTE-SNQQMIOCSA-N 1 0 315.417 2.530 1 0 DFAFRO C[NH2+]Cc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1 ZINC000058583848 184123522 /nfs/dbraw/zinc/12/35/22/184123522.db2.gz JGWGGEAYCCMUQO-UHFFFAOYSA-N 1 0 318.380 2.871 1 0 DFAFRO CC(C)(C)C[C@H]([NH3+])C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl ZINC000058592374 184123972 /nfs/dbraw/zinc/12/39/72/184123972.db2.gz DEUSPAYNLHIUSL-LBPRGKRZSA-N 1 0 321.808 2.884 1 0 DFAFRO C[NH+](C)CC[C@@H](c1ccc(Cl)cc1Cl)n1ncnn1 ZINC000064373388 184295775 /nfs/dbraw/zinc/29/57/75/184295775.db2.gz JMBJNUMCYBIEOT-LBPRGKRZSA-N 1 0 300.193 2.521 1 0 DFAFRO Cc1nc(-c2ccc(F)cc2)cc(C(=O)N2CCCC2)c1C[NH3+] ZINC000066112843 184390369 /nfs/dbraw/zinc/39/03/69/184390369.db2.gz UZGUEYCJKKULIK-UHFFFAOYSA-N 1 0 313.376 2.891 1 0 DFAFRO O=c1c2cc(F)ccc2nc2n1CC[N@@H+](Cc1ccccc1)CC2 ZINC000019372438 275043090 /nfs/dbraw/zinc/04/30/90/275043090.db2.gz OXSUCHFCGLFGHR-UHFFFAOYSA-N 1 0 323.371 2.594 2 0 DFAFRO COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCC[N@@H+]3CCC[C@H]3[C@H]2[C@@H]1C ZINC000038540460 560086080 /nfs/dbraw/zinc/08/60/80/560086080.db2.gz QOGDMMIESMJKJI-HCBUYMGTSA-N 1 0 319.401 2.585 1 0 biogenic,in-vitro DFAFRO COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[NH2+]CC3 ZINC000013408965 571700757 /nfs/dbraw/zinc/70/07/57/571700757.db2.gz POIRVLZGTSWEMG-NSHDSACASA-N 1 0 313.353 2.525 1 0 endogenous,in-man DFAFRO COc1cc(C[C@H]2CNC(=[NH2+])N=C2N)ccc1Cc1ccccc1 ZINC000013757867 581096102 /nfs/dbraw/zinc/09/61/02/581096102.db2.gz UADKZSUOVAPICX-INIZCTEOSA-N 1 0 322.412 2.550 1 0 DFAFRO NC(=O)c1cccc2[nH]c(-c3ccc(C[NH+]4CCCC4)cc3)nc21 ZINC000026487667 581100551 /nfs/dbraw/zinc/10/05/51/581100551.db2.gz PQUJOEPQEJMLJQ-UHFFFAOYSA-N 1 0 320.396 2.925 1 0 DFAFRO NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCC[NH2+]C4)cc3)nc21 ZINC000049068899 581100576 /nfs/dbraw/zinc/10/05/76/581100576.db2.gz RJIYGYHNEKRSTG-CQSZACIVSA-N 1 0 320.396 2.796 1 0 DFAFRO O=C1Cc2c(cccc2N2CC[NH+](Cc3ccccc3)CC2)N1 ZINC000095610680 185382595 /nfs/dbraw/zinc/38/25/95/185382595.db2.gz TUVRDSTTWFDDHW-UHFFFAOYSA-N 1 0 307.397 2.503 1 0 DFAFRO [NH3+]CC(=O)N1c2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000096903313 185390394 /nfs/dbraw/zinc/39/03/94/185390394.db2.gz JHHVIEWVEFESTL-KRWDZBQOSA-N 1 0 318.380 2.666 1 0 DFAFRO CC[NH+](CC)CCNC(=O)c1cn(C(C)(C)C)c2ncccc12 ZINC000072322953 191121976 /nfs/dbraw/zinc/12/19/76/191121976.db2.gz ZNNZYMHSWSWOLB-UHFFFAOYSA-N 1 0 316.449 2.863 2 0 DFAFRO COc1ccccc1C[N@@H+]1CCCC2(CCN(C(C)=O)CC2)C1 ZINC000003956174 181058989 /nfs/dbraw/zinc/05/89/89/181058989.db2.gz FOUYXHXNIXOSFO-UHFFFAOYSA-N 1 0 316.445 2.920 1 0 DFAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](CNc1ccc(Cl)cc1)C2 ZINC000005974141 181303041 /nfs/dbraw/zinc/30/30/41/181303041.db2.gz MCNPVOLBYMVRLQ-SECBINFHSA-N 1 0 303.797 2.511 1 0 DFAFRO FC(F)(F)Cn1nccc1-c1ccccc1NCC1=[NH+]CCN1 ZINC000013488558 181855468 /nfs/dbraw/zinc/85/54/68/181855468.db2.gz ZWAHQJYEXSYDNK-UHFFFAOYSA-N 1 0 323.322 2.526 1 0 DFAFRO O=C1N(c2ccc(Cl)cc2)CCN1[C@H]1C[NH+]2CCC1CC2 ZINC000013765743 181892355 /nfs/dbraw/zinc/89/23/55/181892355.db2.gz ZPRGXIMBEQNKQE-HNNXBMFYSA-N 1 0 305.809 2.676 1 0 DFAFRO CN(C)c1cc([C@H]([NH3+])Cc2ccccc2)nc(-c2cccnc2)n1 ZINC000019584330 182132416 /nfs/dbraw/zinc/13/24/16/182132416.db2.gz LDQHUUGRQGTDFG-MRXNPFEDSA-N 1 0 319.412 2.847 2 0 DFAFRO CC(=O)N1CCc2cc([C@@H](O)C[N@@H+](C)Cc3ccccc3)ccc21 ZINC000020287283 182202981 /nfs/dbraw/zinc/20/29/81/182202981.db2.gz MTTPYKQHSMFVID-FQEVSTJZSA-N 1 0 324.424 2.761 1 0 DFAFRO c1cc(-c2cccc(-c3cccc(N4CC[NH2+]CC4)n3)c2)n[nH]1 ZINC000020863116 182250212 /nfs/dbraw/zinc/25/02/12/182250212.db2.gz RRLIALPMPVTKSY-UHFFFAOYSA-N 1 0 305.385 2.548 2 0 DFAFRO C[NH+](C)CCN(Cc1cccnc1)Cc1cc(F)ccc1F ZINC000022931573 182342899 /nfs/dbraw/zinc/34/28/99/182342899.db2.gz AXPYDQCTFYCPHA-UHFFFAOYSA-N 1 0 305.372 2.924 2 0 DFAFRO Cc1cccc(C)c1NC(=O)[C@H](C[NH+]1CCCC1)N1CCCC1 ZINC000026004845 182427577 /nfs/dbraw/zinc/42/75/77/182427577.db2.gz VAINNPXMBCNGSB-KRWDZBQOSA-N 1 0 315.461 2.802 1 0 DFAFRO C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H]([NH3+])C=C1C[C@@H](O)CC[C@@]13C ZINC000028650940 182533249 /nfs/dbraw/zinc/53/32/49/182533249.db2.gz LBZLLKQCVWCJKO-GCNMQWDSSA-N 1 0 303.446 2.816 1 0 DFAFRO [NH3+][C@H]1CC[C@@H](CCNC(=O)Nc2ccc3nnsc3c2)CC1 ZINC000101662835 193833221 /nfs/dbraw/zinc/83/32/21/193833221.db2.gz ZXNNOGHVAGRTBY-XYPYZODXSA-N 1 0 319.434 2.720 1 0 DFAFRO [NH3+][C@H]1CC[C@H](CCNC(=O)Nc2ccc3nnsc3c2)CC1 ZINC000101662889 193833425 /nfs/dbraw/zinc/83/34/25/193833425.db2.gz ZXNNOGHVAGRTBY-PHIMTYICSA-N 1 0 319.434 2.720 1 0 DFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(F)c1C ZINC000040865460 183144648 /nfs/dbraw/zinc/14/46/48/183144648.db2.gz LTGCAGJRXIORIR-ZWKOTPCHSA-N 1 0 301.361 2.761 1 0 DFAFRO [NH3+]CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c21 ZINC000045390193 183503456 /nfs/dbraw/zinc/50/34/56/183503456.db2.gz RSVUNKKDIROCQS-UHFFFAOYSA-N 1 0 300.383 2.502 1 0 in-vivo DFAFRO CC(C)n1nc2c3c1cccc3C(=O)N([C@H]1C[NH+]3CCC1CC3)C2 ZINC000066099543 184389296 /nfs/dbraw/zinc/38/92/96/184389296.db2.gz CKWOZHIVNRGMQI-KRWDZBQOSA-N 1 0 324.428 2.667 1 0 DFAFRO O[C@@]1(c2ccc(Cl)cc2)C[n+]2cccnc2N1C1CCCC1 ZINC000072112190 184931044 /nfs/dbraw/zinc/93/10/44/184931044.db2.gz YIJUUCWEDIGAFV-QGZVFWFLSA-N 1 0 316.812 2.630 1 0 DFAFRO COc1cc2c3c(c1OC)C1(C[C@@H]3[N@H+](C)CC2)CCC(O)CC1 ZINC000034304951 560087139 /nfs/dbraw/zinc/08/71/39/560087139.db2.gz PLVSBJVULVUXIK-BIWSTMPVSA-N 1 0 317.429 2.809 1 0 biogenic,in-vitro DFAFRO [NH3+][C@H]1CCCN(c2nc(-c3ccncc3)cc3cnccc32)C1 ZINC000095560441 185379847 /nfs/dbraw/zinc/37/98/47/185379847.db2.gz KHGDEZDNICAMOO-HNNXBMFYSA-N 1 0 305.385 2.619 1 0 DFAFRO [NH3+]Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1 ZINC000095573847 185380603 /nfs/dbraw/zinc/38/06/03/185380603.db2.gz YQSWBLHTTHVXDM-UHFFFAOYSA-N 1 0 301.353 2.941 1 0 DFAFRO C[C@]1(c2cccc(NC(=O)c3ccccn3)c2)CSC(=[NH2+])N1 ZINC000096929108 185392146 /nfs/dbraw/zinc/39/21/46/185392146.db2.gz JFCOBIVMEHQRGN-MRXNPFEDSA-N 1 0 312.398 2.611 1 0 DFAFRO C[NH+]1C[C@@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]2C1 ZINC000082150099 192361544 /nfs/dbraw/zinc/36/15/44/192361544.db2.gz BTYHECXMCMQKBV-ZIAGYGMSSA-N 1 0 304.393 2.896 1 0 DFAFRO O=C(Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1)[C@@H]1CCC[NH2+]1 ZINC000072102209 191036927 /nfs/dbraw/zinc/03/69/27/191036927.db2.gz OEPCTRAUVSSYGN-AWEZNQCLSA-N 1 0 317.776 2.590 1 0 DFAFRO Cc1nc(Nc2cnccn2)cc([C@@H]2CCC[N@@H+](C(C)C)C2)n1 ZINC000072360149 191129699 /nfs/dbraw/zinc/12/96/99/191129699.db2.gz SRFJBNWYWLZGPM-CQSZACIVSA-N 1 0 312.421 2.906 1 0 DFAFRO Cc1[nH]nc2nc3c(C)cc(Cl)cc3c(N3CC[NH2+]CC3)c12 ZINC000073165689 191287818 /nfs/dbraw/zinc/28/78/18/191287818.db2.gz NRLSVTKPEVVAHT-UHFFFAOYSA-N 1 0 315.808 2.791 1 0 DFAFRO Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3cc[nH+]cc3)C2)C1 ZINC000003955916 181059062 /nfs/dbraw/zinc/05/90/62/181059062.db2.gz REAHWWXSZUQOCQ-IBGZPJMESA-N 1 0 324.428 2.553 1 0 DFAFRO CC1(C)CC(O)CC(C)(C)[NH+]1C[C@H](O)COCc1ccccc1 ZINC000004263233 181089257 /nfs/dbraw/zinc/08/92/57/181089257.db2.gz ZZPQREZTAFKUBA-KRWDZBQOSA-N 1 0 321.461 2.578 3 0 DFAFRO CC(C)n1cc(NC(=O)c2ccc([C@H]3CCC[NH2+]3)s2)nn1 ZINC000023153463 182352107 /nfs/dbraw/zinc/35/21/07/182352107.db2.gz BKXNOKBVJNNCNT-SNVBAGLBSA-N 1 0 305.407 2.597 2 0 DFAFRO CC(C)[C@@H](C[NH+]1CCCC1)N(C)C(=O)COc1ccccc1 ZINC000026942278 182459509 /nfs/dbraw/zinc/45/95/09/182459509.db2.gz IOIKZAWJOSFDMX-QGZVFWFLSA-N 1 0 304.434 2.644 1 0 DFAFRO CC[C@H](C(=O)Oc1c(OC)cc(C)cc1OC)[C@H]1C=CCC[NH2+]1 ZINC000027187211 182464374 /nfs/dbraw/zinc/46/43/74/182464374.db2.gz HXSNICNYKHQFIP-UONOGXRCSA-N 1 0 319.401 2.862 1 0 DFAFRO CC[C@@H](C(=O)Oc1c(OC)cc(C)cc1OC)[C@H]1C=CCC[NH2+]1 ZINC000027187217 182464593 /nfs/dbraw/zinc/46/45/93/182464593.db2.gz HXSNICNYKHQFIP-ZIAGYGMSSA-N 1 0 319.401 2.862 1 0 DFAFRO CN1CC2(CC[NH+](CCc3c[nH]c4ccccc34)CC2)OC1=O ZINC000028759734 182537951 /nfs/dbraw/zinc/53/79/51/182537951.db2.gz GWYKOOLQLJVVQJ-UHFFFAOYSA-N 1 0 313.401 2.627 1 0 DFAFRO CC1=C[C@H]2C(C(F)(F)F)=CC(=O)N[C@@H]2C=C1[NH2+]CC(C)C ZINC000101439866 193813281 /nfs/dbraw/zinc/81/32/81/193813281.db2.gz TTZFVECSIIMGIO-GXFFZTMASA-N 1 0 300.324 2.679 1 0 DFAFRO CCC/C(=C/c1ccccc1OC[C@@H](O)C[NH2+]C(C)C)CO ZINC000040466727 183072331 /nfs/dbraw/zinc/07/23/31/183072331.db2.gz BHKMQOUEAZCGNV-MJSCBBHESA-N 1 0 307.434 2.600 1 0 DFAFRO C[C@H]([NH2+]CCc1ccccc1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040933309 183149385 /nfs/dbraw/zinc/14/93/85/183149385.db2.gz XXZQDOTXLCKCGB-LBPRGKRZSA-N 1 0 308.385 2.555 1 0 DFAFRO O=c1ccc2c3c(cc(O)c2o1)[C@H](c1ccccc1)C[NH2+]CC3 ZINC000040943045 183149688 /nfs/dbraw/zinc/14/96/88/183149688.db2.gz HJOMCGIALRTRTI-INIZCTEOSA-N 1 0 307.349 2.776 1 0 DFAFRO C[NH2+]CC[C@H](c1ccc(Cl)c(Cl)c1Cl)n1ncnn1 ZINC000058592076 184124320 /nfs/dbraw/zinc/12/43/20/184124320.db2.gz ILVUPWXCROOZKT-SECBINFHSA-N 1 0 320.611 2.832 1 0 DFAFRO COc1ccc(OC)c(NC(=O)Nc2nc([C@@H](C)[NH3+])cs2)c1 ZINC000061926633 184196249 /nfs/dbraw/zinc/19/62/49/184196249.db2.gz FWBAZKNXSGYXMV-MRVPVSSYSA-N 1 0 322.390 2.824 3 0 DFAFRO CC(C)n1nc2c3c1cccc3C(=O)N([C@@H]1C[NH+]3CCC1CC3)C2 ZINC000066099545 184389172 /nfs/dbraw/zinc/38/91/72/184389172.db2.gz CKWOZHIVNRGMQI-QGZVFWFLSA-N 1 0 324.428 2.667 1 0 DFAFRO Cc1ccc(C[NH+]2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cc1 ZINC000299842430 257103674 /nfs/dbraw/zinc/10/36/74/257103674.db2.gz RCUYTTYDVFYFLW-ROUUACIJSA-N 1 0 323.440 2.538 1 0 DFAFRO COc1cc2ccc(N(C)C)nc2c(N[C@@H](C)CCC[NH3+])c1 ZINC000169319986 197740643 /nfs/dbraw/zinc/74/06/43/197740643.db2.gz AKROEEQRNNDGCE-LBPRGKRZSA-N 1 0 302.422 2.849 1 0 DFAFRO Cc1cc(NCC[NH+](C)C)n2nc(-c3cccc(F)c3)cc2n1 ZINC000072186158 191073094 /nfs/dbraw/zinc/07/30/94/191073094.db2.gz DVUVTJVQHFPEAH-UHFFFAOYSA-N 1 0 313.380 2.817 1 0 DFAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](CNc1ccc(Cl)cc1)C2 ZINC000003814879 181047161 /nfs/dbraw/zinc/04/71/61/181047161.db2.gz MCNPVOLBYMVRLQ-VIFPVBQESA-N 1 0 303.797 2.511 1 0 DFAFRO COc1ccccc1C[N@@H+]1CC[C@]2(C1)CCCN(C(C)=O)C2 ZINC000003955903 181059054 /nfs/dbraw/zinc/05/90/54/181059054.db2.gz AOKODIVKNFFKHZ-SFHVURJKSA-N 1 0 302.418 2.530 1 0 DFAFRO c1cncc(-c2ccc3ncnc(NC4CC[NH2+]CC4)c3c2)c1 ZINC000004258452 181088782 /nfs/dbraw/zinc/08/87/82/181088782.db2.gz ZAQFEYZBEQAOHQ-UHFFFAOYSA-N 1 0 305.385 2.856 1 0 DFAFRO COc1cc2c[n+]3c4c(c2c(OC)c1OC)CCC[C@H]4CC3 ZINC000006002274 181304721 /nfs/dbraw/zinc/30/47/21/181304721.db2.gz SZVZIZHXFGDJCS-NSHDSACASA-N 1 0 300.378 2.977 1 0 DFAFRO C[C@H]1O[C@@H](c2c(O)ccc3ccccc32)C[C@@H]([NH+](C)C)[C@@H]1O ZINC000006441920 181341405 /nfs/dbraw/zinc/34/14/05/181341405.db2.gz INFUOQUHVYEXTA-USJGZYJXSA-N 1 0 301.386 2.686 1 0 DFAFRO Cn1c(C(=O)NCC[NH+]2CCCCCC2)cc2sccc21 ZINC000006804686 181391623 /nfs/dbraw/zinc/39/16/23/181391623.db2.gz MRXJMXSDPMKGOF-UHFFFAOYSA-N 1 0 305.447 2.846 1 0 DFAFRO CC(C)(C)CC(=O)N1CCc2nc([C@@H]3CCCC[NH2+]3)ncc2C1 ZINC000019082703 182104454 /nfs/dbraw/zinc/10/44/54/182104454.db2.gz KWMIEUOUBFNLRM-HNNXBMFYSA-N 1 0 316.449 2.612 2 0 DFAFRO c1ccc(C2(C[NH+]3CCN(Cc4cccnc4)CC3)CC2)cc1 ZINC000019369729 182119710 /nfs/dbraw/zinc/11/97/10/182119710.db2.gz FUDACAAUXJUEHM-UHFFFAOYSA-N 1 0 307.441 2.931 2 0 DFAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc2ccc3cccnc3c2[nH]1 ZINC000020575406 182235105 /nfs/dbraw/zinc/23/51/05/182235105.db2.gz ICWDWHAIZVWIDH-OAHLLOKOSA-N 1 0 322.412 2.930 1 0 DFAFRO Brc1ccc2ccn(CCN3CCC[NH2+]CC3)c2c1 ZINC000022940025 182343470 /nfs/dbraw/zinc/34/34/70/182343470.db2.gz TUWIJMSGWZDZBI-UHFFFAOYSA-N 1 0 322.250 2.699 1 0 DFAFRO CC(C)[NH+]1CCC(c2nc3c(cc(Cl)cc3C(N)=O)[nH]2)CC1 ZINC000040391465 183060153 /nfs/dbraw/zinc/06/01/53/183060153.db2.gz ZSACYEJSTFTIBG-UHFFFAOYSA-N 1 0 320.824 2.903 1 0 DFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1Cl ZINC000040829429 183139470 /nfs/dbraw/zinc/13/94/70/183139470.db2.gz OPZIFOOJYWJNSE-DLBZAZTESA-N 1 0 303.789 2.967 1 0 DFAFRO COCCNC(=O)[C@]1(C)CC[N@H+](Cc2ccc(C(C)C)cc2)C1 ZINC000061930780 184196390 /nfs/dbraw/zinc/19/63/90/184196390.db2.gz UPBINMSRBZXZLA-LJQANCHMSA-N 1 0 318.461 2.785 3 0 DFAFRO CN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000064503416 184298669 /nfs/dbraw/zinc/29/86/69/184298669.db2.gz BXOBWXKRYBWTBE-UHFFFAOYSA-N 1 0 318.852 2.938 1 0 DFAFRO Cc1nc(C(N)=O)cc(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000066128762 184391352 /nfs/dbraw/zinc/39/13/52/184391352.db2.gz BGHWWRPGJFRNLG-UHFFFAOYSA-N 1 0 310.184 2.921 1 0 DFAFRO COc1ccc2c(c1O)-c1c3c(cc4c1[C@@H](C2)[NH2+]CC4)OCO3 ZINC000002561253 571683089 /nfs/dbraw/zinc/68/30/89/571683089.db2.gz JIFBCUOVFPCZEW-LLVKDONJSA-N 1 0 311.337 2.539 1 0 endogenous,in-man DFAFRO NC(=[NH2+])c1ccc2[nH]c(Cc3nc4cc(Cl)ccc4[nH]3)nc2c1 ZINC000028569593 581101132 /nfs/dbraw/zinc/10/11/32/581101132.db2.gz KMDMKWVPTMWHPW-UHFFFAOYSA-N 1 0 324.775 2.967 1 0 DFAFRO O=C(NCCCC1CC[NH2+]CC1)Nc1ccc2nnsc2c1 ZINC000095581319 185381040 /nfs/dbraw/zinc/38/10/40/185381040.db2.gz PUVFTASIFRJXRN-UHFFFAOYSA-N 1 0 319.434 2.593 1 0 DFAFRO COc1cccc(-c2cccc([C@]3(C)NC(=[NH2+])CN3C(C)=O)c2)c1 ZINC000096906037 185390623 /nfs/dbraw/zinc/39/06/23/185390623.db2.gz SQWQHNDHYHUWMQ-LJQANCHMSA-N 1 0 323.396 2.754 1 0 DFAFRO C[C@@]1(c2cccc(NC(=O)c3ccccn3)c2)CSC(=[NH2+])N1 ZINC000096929109 185392208 /nfs/dbraw/zinc/39/22/08/185392208.db2.gz JFCOBIVMEHQRGN-INIZCTEOSA-N 1 0 312.398 2.611 1 0 DFAFRO COCC[NH+](CCOC)Cc1cc(=O)oc2cc(C)cc(C)c12 ZINC000072137646 191048291 /nfs/dbraw/zinc/04/82/91/191048291.db2.gz YXPVPJIDDOIANN-UHFFFAOYSA-N 1 0 319.401 2.505 3 0 DFAFRO CC(=O)CCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](CO)[NH2+]1 ZINC000014680622 290907341 /nfs/dbraw/zinc/90/73/41/290907341.db2.gz DPSQDOCBOUVEOW-RCCFBDPRSA-N 1 0 313.482 2.950 1 0 biogenic,in-vitro DFAFRO O=C1c2cccc3cccc(c32)C(=O)N1[C@H]1C[NH+]2CCC1CC2 ZINC000003782132 181045845 /nfs/dbraw/zinc/04/58/45/181045845.db2.gz HNEIGAAGXACRLT-INIZCTEOSA-N 1 0 306.365 2.530 1 0 DFAFRO O=C(c1ccncc1)N1CCC2(C[NH+](Cc3ccccc3)C2)CC1 ZINC000003955969 181058859 /nfs/dbraw/zinc/05/88/59/181058859.db2.gz FNOKHOTYDQDLFA-UHFFFAOYSA-N 1 0 321.424 2.820 1 0 DFAFRO C[NH+](C)CCN(Cc1cccnc1)Cc1cc(F)cc(F)c1 ZINC000022931576 182342194 /nfs/dbraw/zinc/34/21/94/182342194.db2.gz SESCJKDKBJXJHI-UHFFFAOYSA-N 1 0 305.372 2.924 2 0 DFAFRO OCCN1CC[NH+]([C@@H]2C[C@H](c3ccccc3)c3ccccc32)CC1 ZINC000022937721 182342584 /nfs/dbraw/zinc/34/25/84/182342584.db2.gz UAAUMFKLNOFEDU-NHCUHLMSSA-N 1 0 322.452 2.873 1 0 DFAFRO Cc1cccc(C)c1NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCN1 ZINC000040847101 183140640 /nfs/dbraw/zinc/14/06/40/183140640.db2.gz FUGOUXNOEAVPOM-SFHVURJKSA-N 1 0 323.440 2.716 1 0 DFAFRO CC(C)([NH2+]CCc1ccccc1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040919134 183149094 /nfs/dbraw/zinc/14/90/94/183149094.db2.gz GZKVRDGDEALMRH-UHFFFAOYSA-N 1 0 322.412 2.729 1 0 DFAFRO NC(=O)c1cc2cc([C@@]3(Cc4ccccc4)CC[NH2+]C3)ccc2[nH]1 ZINC000040862251 183144347 /nfs/dbraw/zinc/14/43/47/183144347.db2.gz CRTQNTKRJCYBET-HXUWFJFHSA-N 1 0 319.408 2.741 1 0 DFAFRO CCC1(CC)CCCCc2c(N3CC[C@@H]([NH2+]C)C3)nc(N)nc21 ZINC000049070340 183710110 /nfs/dbraw/zinc/71/01/10/183710110.db2.gz NKUDYQDHGCZLOP-CYBMUJFWSA-N 1 0 317.481 2.641 1 0 DFAFRO Oc1ccc2c(c1)CC[N@@H+](CCCOc1ccccc1)C[C@@H]2O ZINC000064560874 184300301 /nfs/dbraw/zinc/30/03/01/184300301.db2.gz QAIBKBYIWSEHQG-IBGZPJMESA-N 1 0 313.397 2.753 1 0 DFAFRO Cc1ccc(N2CC[C@H]3[C@@H]2CC[N@@H+]3Cc2ccsc2)nn1 ZINC000299841907 257103939 /nfs/dbraw/zinc/10/39/39/257103939.db2.gz BJBJTPSAQOAOQQ-GJZGRUSLSA-N 1 0 300.431 2.700 1 0 DFAFRO COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)ccc1O ZINC000000895698 560178888 /nfs/dbraw/zinc/17/88/88/560178888.db2.gz WQTCGADWPORGNB-AWEZNQCLSA-N 1 0 315.369 2.545 1 0 in-vitro DFAFRO [NH3+][C@@H]1CCCN(c2nc(-c3ccncc3)cc3cnccc32)C1 ZINC000095560442 185380036 /nfs/dbraw/zinc/38/00/36/185380036.db2.gz KHGDEZDNICAMOO-OAHLLOKOSA-N 1 0 305.385 2.619 1 0 DFAFRO [NH3+]CCNc1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1 ZINC000096907920 185390651 /nfs/dbraw/zinc/39/06/51/185390651.db2.gz DHPZLICMVMXAJW-UHFFFAOYSA-N 1 0 320.352 2.707 1 0 DFAFRO CC(=O)c1c[nH]c2ccc(-c3cncc(NCC[NH+](C)C)n3)cc12 ZINC000169348296 197744469 /nfs/dbraw/zinc/74/44/69/197744469.db2.gz XCFUDZRWDUZQLU-UHFFFAOYSA-N 1 0 323.400 2.801 1 0 DFAFRO CCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC[NH2+]C ZINC000085597524 290907870 /nfs/dbraw/zinc/90/78/70/290907870.db2.gz WZHUVGMMRDZBCN-OAHLLOKOSA-N 1 0 309.406 2.655 1 0 biogenic,in-vitro DFAFRO C[NH+]1CCC(OC(=O)[C@@](C)(c2ccccc2)N2CCCC2)CC1 ZINC000073157276 191286366 /nfs/dbraw/zinc/28/63/66/191286366.db2.gz FWPJONCBQIJIRI-LJQANCHMSA-N 1 0 316.445 2.635 1 0 DFAFRO CCNC(=[NH2+])c1ccc(N2CCN(c3ccccc3)CC2)cc1 ZINC000073273981 191298819 /nfs/dbraw/zinc/29/88/19/191298819.db2.gz UMGWWHOZSMJVGX-UHFFFAOYSA-N 1 0 308.429 2.948 1 0 DFAFRO CC/C=C\[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C1CCCC1 ZINC000005954599 181300588 /nfs/dbraw/zinc/30/05/88/181300588.db2.gz HCWJBVIFDNMRAA-LMMHBUMZSA-N 1 0 307.434 2.511 1 0 DFAFRO CCn1ncc(CN2C[C@@H]3CCC[N@@H+]3C[C@H]2CCSC)c1C ZINC000019523984 182128169 /nfs/dbraw/zinc/12/81/69/182128169.db2.gz SHOYZNPCTFZTMP-DLBZAZTESA-N 1 0 322.522 2.613 2 0 DFAFRO COc1ccc(CN(C)C[C@H]2CCCC[N@@H+]2C)c(OC)c1OC ZINC000019740114 182141283 /nfs/dbraw/zinc/14/12/83/182141283.db2.gz XXRFGAABDWHRRQ-OAHLLOKOSA-N 1 0 322.449 2.629 2 0 DFAFRO OCCN1CC[NH+]([C@@H]2C[C@@H](c3ccccc3)c3ccccc32)CC1 ZINC000022937715 182342859 /nfs/dbraw/zinc/34/28/59/182342859.db2.gz UAAUMFKLNOFEDU-LEWJYISDSA-N 1 0 322.452 2.873 1 0 DFAFRO O=C1C=C(C(F)(F)F)[C@@H]2C=CC([NH2+]C3CCCCC3)=C[C@H]2N1 ZINC000101109490 193808490 /nfs/dbraw/zinc/80/84/90/193808490.db2.gz XRCRSWYNICPEKY-GXTWGEPZSA-N 1 0 312.335 2.966 1 0 DFAFRO COc1ccc([C@@H]2Nc3nc(C)cc(C)c3C(=O)N2)cc1OC ZINC000040408570 183062294 /nfs/dbraw/zinc/06/22/94/183062294.db2.gz YYXIHXKHVZOLIX-OAHLLOKOSA-N 1 0 313.357 2.570 1 0 DFAFRO COc1cccc(-c2ccc(N3C[C@@H]4C[N@@H+](C)C[C@@H]4C3)cn2)c1 ZINC000040428751 183065185 /nfs/dbraw/zinc/06/51/85/183065185.db2.gz QBEDGAVAEIGPTI-IYBDPMFKSA-N 1 0 309.413 2.755 1 0 DFAFRO CC(=O)Nc1ccc2c(c1)[C@H]([NH+]1CCCCC1)[C@H](O)C(C)(C)O2 ZINC000040465819 183072578 /nfs/dbraw/zinc/07/25/78/183072578.db2.gz GVYJTYDVRJVKKV-IRXDYDNUSA-N 1 0 318.417 2.704 1 0 DFAFRO Cc1cc(C)cc(-c2ccc(N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)nn2)c1 ZINC000040975056 183153854 /nfs/dbraw/zinc/15/38/54/183153854.db2.gz ZZRPGFZMSRAWMC-CALCHBBNSA-N 1 0 308.429 2.758 1 0 DFAFRO Oc1ccc(C[C@H]2CNCC[N@@H+]2CC2(c3ccccc3)CC2)cc1 ZINC000061711173 184184663 /nfs/dbraw/zinc/18/46/63/184184663.db2.gz PNWANAPQVIFWRQ-IBGZPJMESA-N 1 0 322.452 2.940 3 0 DFAFRO [NH3+][C@H]1CN(c2ccccn2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028707298 134671361 /nfs/dbraw/zinc/67/13/61/134671361.db2.gz SQKXYPVTOBWGHC-BMIGLBTASA-N 1 0 307.319 2.820 1 0 DFAFRO COc1ccc2c(c1O)C[C@@H]1[NH2+]CCc3cc4c(c-2c31)OCO4 ZINC000013410103 560216422 /nfs/dbraw/zinc/21/64/22/560216422.db2.gz GIRZRPOEFSRMBI-LBPRGKRZSA-N 1 0 311.337 2.539 1 0 biogenic,in-vitro DFAFRO c1ccc(Cc2ccc(OCCN3C[C@H]4C[C@@H]3C[NH2+]4)cc2)cc1 ZINC000022939570 581091962 /nfs/dbraw/zinc/09/19/62/581091962.db2.gz REUJCDWOSJZIMX-RTBURBONSA-N 1 0 308.425 2.702 1 0 DFAFRO O=c1cc(-c2ccccc2)c2ccccc2n1C[C@@H]1C[NH2+]CCO1 ZINC000095586634 185381512 /nfs/dbraw/zinc/38/15/12/185381512.db2.gz NCANIKGDAMBPHY-INIZCTEOSA-N 1 0 320.392 2.657 1 0 DFAFRO COc1ccccc1[C@@H]1SCC(=O)N1CC[NH+]1CCCCC1 ZINC000096928644 185392337 /nfs/dbraw/zinc/39/23/37/185392337.db2.gz IYTGDTQBCGMVBH-KRWDZBQOSA-N 1 0 320.458 2.755 1 0 DFAFRO CO[C@]12CC[C@@]3(C)[C@H](CCC[C@@]3([C@H](O)CCC[NH+](C)C)O1)C2 ZINC000029486174 190655581 /nfs/dbraw/zinc/65/55/81/190655581.db2.gz GSPOUNBASDQSLS-SFFUCWETSA-N 1 0 311.466 2.791 1 0 DFAFRO CC(C)CC(=O)Oc1ccc([C@@H](O)C[NH2+]C(C)(C)C)cc1O ZINC000147669833 186040725 /nfs/dbraw/zinc/04/07/25/186040725.db2.gz XERSHXAYVHPVTP-AWEZNQCLSA-N 1 0 309.406 2.765 1 0 DFAFRO C[NH+]1CCN(c2nc(N)nc3c(-c4ccccc4)cccc32)CC1 ZINC000073220360 191294247 /nfs/dbraw/zinc/29/42/47/191294247.db2.gz QHMVVLDLRDAYQR-UHFFFAOYSA-N 1 0 319.412 2.631 1 0 DFAFRO CN(C[C@@H]1CCc2[nH+]c(N)nc(N)c2C1)c1ccc(Cl)cc1 ZINC000005849873 181289880 /nfs/dbraw/zinc/28/98/80/181289880.db2.gz WNAGMBIEXCPQDC-SNVBAGLBSA-N 1 0 317.824 2.536 1 0 DFAFRO CC(=O)N1CCc2cc(C(=O)CN3C[C@H](C)C[C@@H](C)C3)ccc21 ZINC000006737110 181379992 /nfs/dbraw/zinc/37/99/92/181379992.db2.gz MCDFPQPDHYTJJW-ZIAGYGMSSA-N 1 0 314.429 2.756 1 0 DFAFRO [NH3+]CCc1c[nH]c(=S)n1[C@H]1CSc2ccc(O)cc2C1 ZINC000013681224 181878249 /nfs/dbraw/zinc/87/82/49/181878249.db2.gz HOIMMEFXJMPEBG-LLVKDONJSA-N 1 0 307.444 2.642 1 0 DFAFRO CCCC[C@H]([C@H](CCCC)N1CCOCC1)[NH+]1CCOCC1 ZINC000022937601 182341729 /nfs/dbraw/zinc/34/17/29/182341729.db2.gz QNFHQKCOBSKHFR-HDICACEKSA-N 1 0 312.498 2.768 2 0 DFAFRO C[C@H]1[C@@H]2Cc3cc4nc[nH]c(=O)c4cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040395429 183060713 /nfs/dbraw/zinc/06/07/13/183060713.db2.gz LRRPHMNOMKANOC-OPURJYLOSA-N 1 0 323.440 2.857 1 0 DFAFRO C[C@H]1[C@@H]2Cc3cc4[nH]c(=O)[nH]c4cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040403862 183061366 /nfs/dbraw/zinc/06/13/66/183061366.db2.gz OLUCJWVQCYRBTG-AHYKXKOGSA-N 1 0 311.429 2.790 1 0 DFAFRO CCC/C(=C\c1ccccc1OC[C@@H](O)C[NH2+]C(C)C)CO ZINC000040466726 183072308 /nfs/dbraw/zinc/07/23/08/183072308.db2.gz BHKMQOUEAZCGNV-OBHPCNEJSA-N 1 0 307.434 2.600 1 0 DFAFRO C[C@@H](CC[NH2+]C1CCCC1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040936759 183149332 /nfs/dbraw/zinc/14/93/32/183149332.db2.gz NPMJSVQNMVYLOG-NSHDSACASA-N 1 0 300.406 2.688 1 0 DFAFRO [NH3+]CCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2 ZINC000040891910 183146023 /nfs/dbraw/zinc/14/60/23/183146023.db2.gz YFZCRTGOTFAQNL-MNDPQUGUSA-N 1 0 304.825 2.666 1 0 DFAFRO [NH3+][C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F ZINC000043015061 183327723 /nfs/dbraw/zinc/32/77/23/183327723.db2.gz SROZANLOASIWRK-RNCFNFMXSA-N 1 0 318.302 2.516 1 0 DFAFRO [NH3+]C/C=C(/F)COc1ccc(C(=O)NC2CCCCC2)cc1 ZINC000043205415 183344328 /nfs/dbraw/zinc/34/43/28/183344328.db2.gz XVWFLTZRHVOLDH-GXDHUFHOSA-N 1 0 306.381 2.940 1 0 DFAFRO CCCCn1c2ccccc2c2cc(C(=O)NCC[NH3+])ncc21 ZINC000049807427 183759347 /nfs/dbraw/zinc/75/93/47/183759347.db2.gz TZCSQOBJWOLZJX-UHFFFAOYSA-N 1 0 310.401 2.678 1 0 DFAFRO COC1=CC(c2ccc[nH]2)=[NH+]C1=CNC1Cc2ccccc2C1 ZINC000058590517 184123970 /nfs/dbraw/zinc/12/39/70/184123970.db2.gz AESCIVBPPDMGTL-PDGQHHTCSA-N 1 0 305.381 2.946 1 0 DFAFRO Oc1ccc(C[C@H]2C[NH2+]CCN2CCc2cccc(F)c2)cc1 ZINC000061711131 184184871 /nfs/dbraw/zinc/18/48/71/184184871.db2.gz JGTFNNPGLIHJGF-SFHVURJKSA-N 1 0 314.404 2.590 3 0 DFAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2ccccc2N(C)C)C1 ZINC000061902883 184193475 /nfs/dbraw/zinc/19/34/75/184193475.db2.gz QWCIVAUSGYFEJW-IBGZPJMESA-N 1 0 317.477 2.881 3 0 DFAFRO COC(=O)[C@H](c1cccc(Br)c1)[C@H]1CCCC[NH2+]1 ZINC000064380898 184296230 /nfs/dbraw/zinc/29/62/30/184296230.db2.gz JMCTXWAIACSNAZ-CHWSQXEVSA-N 1 0 312.207 2.848 1 0 DFAFRO [NH3+][C@H](Cc1cc(F)ccc1F)C1CCN(c2ncccn2)CC1 ZINC000066074499 134829925 /nfs/dbraw/zinc/82/99/25/134829925.db2.gz AXNVOZYZWQKYNZ-MRXNPFEDSA-N 1 0 318.371 2.541 1 0 DFAFRO C[C@@]12C[C@@H](O)C[C@@H]1[C@@H]1CC[C@@H]3C[C@H]4[NH2+]C[C@H](O4)[C@@]3(C)[C@H]1CC2 ZINC000070451081 560048864 /nfs/dbraw/zinc/04/88/64/560048864.db2.gz HJCSQOSWSRPBOU-OOXLKWQUSA-N 1 0 305.462 2.924 1 0 biogenic,in-vitro DFAFRO COc1cc2c3c(c1OC)[C@]1(C=C[C@@H](O)CC1)C[C@H]3[N@H+](C)CC2 ZINC000095910236 560059005 /nfs/dbraw/zinc/05/90/05/560059005.db2.gz NOMYLKFWQVBRFB-LPMFXHHGSA-N 1 0 315.413 2.585 1 0 biogenic,in-vitro DFAFRO NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCC[NH2+]4)cc3)nc21 ZINC000049088339 581100466 /nfs/dbraw/zinc/10/04/66/581100466.db2.gz YIUJUFFZJHPDAY-INIZCTEOSA-N 1 0 306.369 2.549 1 0 DFAFRO COc1ccc(NC(=O)N2CCCC3(CC[NH2+]CC3)C2)cc1 ZINC000003956149 181058551 /nfs/dbraw/zinc/05/85/51/181058551.db2.gz UHACWOONSOBPOS-UHFFFAOYSA-N 1 0 303.406 2.693 1 0 DFAFRO CN(C(=O)[C@@H](N)c1ccccc1)[C@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000006010183 181305427 /nfs/dbraw/zinc/30/54/27/181305427.db2.gz WTLHJSNHSYNTKJ-BZSNNMDCSA-N 1 0 315.461 2.552 1 0 DFAFRO CC[NH+]1CCC(c2cc(N)n3nc(-c4ccco4)cc3n2)CC1 ZINC000019527044 182128272 /nfs/dbraw/zinc/12/82/72/182128272.db2.gz GZAXLKMEALMSFI-UHFFFAOYSA-N 1 0 311.389 2.771 2 0 DFAFRO Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[NH2+]CCN(C)C)O2 ZINC000022934156 182342031 /nfs/dbraw/zinc/34/20/31/182342031.db2.gz KUROLVMGEZKCTP-GOSISDBHSA-N 1 0 306.450 2.552 1 0 DFAFRO CCC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2C ZINC000027414714 182471457 /nfs/dbraw/zinc/47/14/57/182471457.db2.gz CDISWMIAALSMLV-OHFALNGGSA-N 1 0 301.386 2.674 1 0 DFAFRO Cc1ccnc2c(N[C@H](C)CCC[NH3+])cc3c(c12)OCCO3 ZINC000028019225 182505420 /nfs/dbraw/zinc/50/54/20/182505420.db2.gz BAQIAANQWICKSC-GFCCVEGCSA-N 1 0 301.390 2.854 1 0 DFAFRO C[NH+]1CCN(Cc2ccc3c(c2)Oc2ccccc2[C@@H]3O)CC1 ZINC000028571079 182530036 /nfs/dbraw/zinc/53/00/36/182530036.db2.gz VIYPDZNYHXMOOS-IBGZPJMESA-N 1 0 310.397 2.621 1 0 DFAFRO CC[NH+](CC)CCNC(=O)c1cccc2c1-c1ccccc1C2=O ZINC000028817501 182540085 /nfs/dbraw/zinc/54/00/85/182540085.db2.gz LOGTTYUJHKZIRV-UHFFFAOYSA-N 1 0 322.408 2.970 1 0 DFAFRO Clc1ccc2ncc(-c3cccc(N[C@@H]4CC[NH2+]C4)n3)n2c1 ZINC000029045837 182549953 /nfs/dbraw/zinc/54/99/53/182549953.db2.gz NAMQQRIYZTTYCJ-GFCCVEGCSA-N 1 0 313.792 2.824 1 0 in-vitro DFAFRO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(Cc2ccncc2)C1 ZINC000039413469 183017818 /nfs/dbraw/zinc/01/78/18/183017818.db2.gz JDXDCPBJXMCYMR-IBGZPJMESA-N 1 0 310.445 2.963 1 0 DFAFRO C[C@@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@@H]12 ZINC000040466411 183072750 /nfs/dbraw/zinc/07/27/50/183072750.db2.gz TXYQVRGSLNGUJS-JTZSMWBOSA-N 1 0 324.424 2.998 1 0 DFAFRO CCc1ccc(Oc2ccc(NC(=O)[C@@](C)([NH3+])CO)cc2)cc1 ZINC000040892420 183146261 /nfs/dbraw/zinc/14/62/61/183146261.db2.gz CCFNKTHEFNHBET-SFHVURJKSA-N 1 0 314.385 2.690 1 0 DFAFRO CCN(C1CC[NH2+]CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000040896213 183147482 /nfs/dbraw/zinc/14/74/82/183147482.db2.gz QBEXADKSFJNYHO-UHFFFAOYSA-N 1 0 318.442 2.602 1 0 DFAFRO CNc1nc(N2C[C@H]3CCC[NH2+][C@@H]3C2)nc2ccc(Cl)cc21 ZINC000040866273 183144614 /nfs/dbraw/zinc/14/46/14/183144614.db2.gz PCXDWBYAWMJZSM-QMTHXVAHSA-N 1 0 317.824 2.513 1 0 DFAFRO COCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2cc(C)ccc2C)C1 ZINC000061897840 184193550 /nfs/dbraw/zinc/19/35/50/184193550.db2.gz ORDZWPWAMFPTOA-IBGZPJMESA-N 1 0 318.461 2.668 3 0 DFAFRO Cc1nccc(NCc2cncc3c2CC[N@H+](CC2CC2)C3)n1 ZINC000096189550 257133158 /nfs/dbraw/zinc/13/31/58/257133158.db2.gz ZBJSGCNUCWICQV-UHFFFAOYSA-N 1 0 309.417 2.560 1 0 DFAFRO O=C1[C@H]2C[N@H+](Cc3cccs3)C[C@@H]2CN1c1ccsc1 ZINC000299824152 257103490 /nfs/dbraw/zinc/10/34/90/257103490.db2.gz HSIKGYAYZLBBNR-RISCZKNCSA-N 1 0 304.440 2.904 1 0 DFAFRO NC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCCC4)cc3)nc21 ZINC000049784132 581100535 /nfs/dbraw/zinc/10/05/35/581100535.db2.gz JBNCIIQHUOMGMC-UHFFFAOYSA-N 1 0 320.396 2.720 1 0 DFAFRO c1ccc(N2CC[NH+](CCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000095566058 185380299 /nfs/dbraw/zinc/38/02/99/185380299.db2.gz QAKLMWOQBSJAHB-UHFFFAOYSA-N 1 0 310.397 2.780 1 0 DFAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1c2ccccc2n2c1CCCC2 ZINC000013832748 181905298 /nfs/dbraw/zinc/90/52/98/181905298.db2.gz YVKPKOGRWSECSG-MRXNPFEDSA-N 1 0 323.440 2.802 1 0 DFAFRO CCCC[C@@H]([C@H](CCCC)[NH+]1CCOCC1)N1CCOCC1 ZINC000022593560 182327545 /nfs/dbraw/zinc/32/75/45/182327545.db2.gz QNFHQKCOBSKHFR-ROUUACIJSA-N 1 0 312.498 2.768 2 0 DFAFRO Cc1c[nH]c(CN[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)n1 ZINC000022851398 182336843 /nfs/dbraw/zinc/33/68/43/182336843.db2.gz PBYXGHXSIFMILC-GOSISDBHSA-N 1 0 312.461 2.905 2 0 DFAFRO c1ccc(COCCN2c3ccccc3C[C@H]2C2=[NH+]CCN2)cc1 ZINC000028009612 182504376 /nfs/dbraw/zinc/50/43/76/182504376.db2.gz KJIYWQJHJXDFGI-IBGZPJMESA-N 1 0 321.424 2.636 1 0 DFAFRO [NH3+]CCn1cc(S(=O)(=O)c2ccccc2)c2cc(F)ccc21 ZINC000028395674 182522600 /nfs/dbraw/zinc/52/26/00/182522600.db2.gz PUJPMENGRDTYFK-UHFFFAOYSA-N 1 0 318.373 2.572 1 0 DFAFRO OC1([C@H](CN2CC[NH2+]CC2)c2ccccc2F)CCCCC1 ZINC000038304545 182997805 /nfs/dbraw/zinc/99/78/05/182997805.db2.gz LBHZTGKCTKOYTN-MRXNPFEDSA-N 1 0 306.425 2.510 1 0 DFAFRO CN1CC[NH+](C[C@@H](c2ccc(F)cc2)C2(O)CCCCC2)CC1 ZINC000040394519 183060829 /nfs/dbraw/zinc/06/08/29/183060829.db2.gz GSZWPQINNYSRIQ-SFHVURJKSA-N 1 0 320.452 2.852 1 0 in-vitro DFAFRO C[C@H]1OC=C(CO)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C[C@@H]12 ZINC000040466409 183072335 /nfs/dbraw/zinc/07/23/35/183072335.db2.gz TXYQVRGSLNGUJS-JOCQJMSRSA-N 1 0 324.424 2.998 1 0 DFAFRO OC1([C@H](CN2CC[NH2+]CC2)c2cccc(F)c2)CCCCC1 ZINC000040895295 183147103 /nfs/dbraw/zinc/14/71/03/183147103.db2.gz PIBZTCVMCNNFRR-QGZVFWFLSA-N 1 0 306.425 2.510 1 0 in-vitro DFAFRO C[C@@H]([NH2+]CCc1ccccc1)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040933311 183149207 /nfs/dbraw/zinc/14/92/07/183149207.db2.gz XXZQDOTXLCKCGB-GFCCVEGCSA-N 1 0 308.385 2.555 1 0 DFAFRO NC(=O)c1ccc(C2=CC3(CC[NH2+]CC3)Oc3ccccc32)cc1 ZINC000043011054 183327576 /nfs/dbraw/zinc/32/75/76/183327576.db2.gz QQXCPIPMLCDOFK-UHFFFAOYSA-N 1 0 320.392 2.732 1 0 in-vivo DFAFRO [NH3+][C@H]1Cn2c(nc3ncccc32)C[C@@H]1c1cc(F)c(F)cc1F ZINC000043122634 183339194 /nfs/dbraw/zinc/33/91/94/183339194.db2.gz NHGUKFQZOSMDEJ-RNCFNFMXSA-N 1 0 318.302 2.516 1 0 DFAFRO COc1ccc(C(=O)[C@@H]2C[NH+]=C3C=CC=C(C)N3C2)cc1OC ZINC000043077688 183334227 /nfs/dbraw/zinc/33/42/27/183334227.db2.gz JVOOPNZXCLHVRP-CQSZACIVSA-N 1 0 312.369 2.690 1 0 DFAFRO CC(C)[N@@H+]1CCC[C@](C)(C(=O)Nc2ccc3c(c2)OCO3)C1 ZINC000061906816 184194565 /nfs/dbraw/zinc/19/45/65/184194565.db2.gz KWLTZWDXVDJMPP-KRWDZBQOSA-N 1 0 304.390 2.864 3 0 DFAFRO Cc1nnn([C@@H](CC[NH+](C)C)c2ccc(Cl)c(Cl)c2)n1 ZINC000064361705 184295226 /nfs/dbraw/zinc/29/52/26/184295226.db2.gz PITLTURAAHWJGU-ZDUSSCGKSA-N 1 0 314.220 2.829 1 0 DFAFRO C[NH2+]CC[C@H](c1ccc2cc(Cl)ccc2c1)n1ncnn1 ZINC000064373478 184296261 /nfs/dbraw/zinc/29/62/61/184296261.db2.gz JORAUIMOUGISHQ-OAHLLOKOSA-N 1 0 301.781 2.679 1 0 DFAFRO O=C(Nc1ccc(Br)cc1)N[C@H]1C[NH+]2CCC1CC2 ZINC000064539504 184299230 /nfs/dbraw/zinc/29/92/30/184299230.db2.gz ACGFWKUYDZFEMP-ZDUSSCGKSA-N 1 0 324.222 2.665 1 0 DFAFRO C[NH2+][C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000066065862 184386359 /nfs/dbraw/zinc/38/63/59/184386359.db2.gz PPPXYPPFQFAPMY-RRQVMCLOSA-N 1 0 301.430 2.807 1 0 DFAFRO C/C=C(\C)C(=O)O[C@H]1C[C@@H]2C[C@H](OC(=O)/C(C)=C/C)C[C@H]1[N@@H+]2C ZINC000033830854 560088756 /nfs/dbraw/zinc/08/87/56/560088756.db2.gz MJJVORBCNQQRMU-AVNBRKTCSA-N 1 0 321.417 2.609 1 0 biogenic,in-vitro DFAFRO C[NH+]1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@@H]2C1 ZINC000082150097 192361764 /nfs/dbraw/zinc/36/17/64/192361764.db2.gz BTYHECXMCMQKBV-KBPBESRZSA-N 1 0 304.393 2.896 1 0 DFAFRO CC(C)[C@](O)(C(=O)OCC1=CC2CC[NH+]1CC2)c1ccccc1 ZINC000003593329 181037985 /nfs/dbraw/zinc/03/79/85/181037985.db2.gz AUNUFXTZBUMSED-LJQANCHMSA-N 1 0 315.413 2.683 1 0 DFAFRO O=C1N(c2cccc(Cl)c2)CCN1[C@@H]1C[NH+]2CCC1CC2 ZINC000003782635 181046420 /nfs/dbraw/zinc/04/64/20/181046420.db2.gz UAGPDUVFDMHASU-OAHLLOKOSA-N 1 0 305.809 2.676 1 0 DFAFRO C/C=C\[C@](O)(C(=O)O[C@H]1C[NH+]2CCC1CC2)C1CCCCC1 ZINC000005954588 181300554 /nfs/dbraw/zinc/30/05/54/181300554.db2.gz AAGWGNWTWBWIPB-CLVDDSEASA-N 1 0 307.434 2.511 1 0 DFAFRO C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4[NH2+]C[C@H](O4)[C@]3(C)[C@H]1CC2 ZINC000006067949 181310558 /nfs/dbraw/zinc/31/05/58/181310558.db2.gz HJCSQOSWSRPBOU-XTXNWKRWSA-N 1 0 305.462 2.924 1 0 in-vitro DFAFRO CCN(CC)S(=O)(=O)c1ccc(CC[NH+](CC)CC)cc1 ZINC000017945540 182088066 /nfs/dbraw/zinc/08/80/66/182088066.db2.gz RHCPNSKHPFOLSQ-UHFFFAOYSA-N 1 0 312.479 2.601 2 0 DFAFRO COc1ccc2c(c1)C=C(CN1C[C@H]3CCC[N@@H+]3C[C@@H]1C)CO2 ZINC000019575698 182130898 /nfs/dbraw/zinc/13/08/98/182130898.db2.gz GXVYHJKWSNYSAI-WMLDXEAASA-N 1 0 314.429 2.640 2 0 DFAFRO CN1CC=CC[C@H](C2CC[NH+](CCc3ccccc3)CC2)C1=O ZINC000019696285 182137589 /nfs/dbraw/zinc/13/75/89/182137589.db2.gz OCXRKNWWQSLIJY-LJQANCHMSA-N 1 0 312.457 2.976 2 0 DFAFRO CN(C)c1ncc(C[NH2+]Cc2cccc(Br)c2)cn1 ZINC000021021920 182261328 /nfs/dbraw/zinc/26/13/28/182261328.db2.gz ZYLVXASBPHCZGL-UHFFFAOYSA-N 1 0 321.222 2.595 2 0 DFAFRO [NH3+][C@H](CCC(=O)OC1CCCCC1)C(=O)Cc1ccccc1 ZINC000021991952 182302463 /nfs/dbraw/zinc/30/24/63/182302463.db2.gz JYQGLOZIZHSBDA-MRXNPFEDSA-N 1 0 303.402 2.782 2 0 DFAFRO C[NH+]1C[C@H]2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)C[C@@H]2C1 ZINC000038317121 182997879 /nfs/dbraw/zinc/99/78/79/182997879.db2.gz QLRNTKYYDKUMQG-HOTGVXAUSA-N 1 0 319.412 2.623 1 0 DFAFRO c1cnc(N2CCCCCCC2)c(C[NH2+]C[C@H]2CCOC2)c1 ZINC000039372136 183017358 /nfs/dbraw/zinc/01/73/58/183017358.db2.gz STCKVNWHJQVKON-MRXNPFEDSA-N 1 0 303.450 2.978 1 0 DFAFRO O[C@H]1/C(=C/c2ccccc2)CCCC[C@H]1C[NH+]1CCOCC1 ZINC000040410012 183063124 /nfs/dbraw/zinc/06/31/24/183063124.db2.gz VJDGNGDYISYHFI-VYFKROBPSA-N 1 0 301.430 2.953 1 0 DFAFRO O=C1NCCc2c3c(CC[NH2+]Cc4ccccc4)c[nH]c3ccc21 ZINC000043066286 183333528 /nfs/dbraw/zinc/33/35/28/183333528.db2.gz PPOZJOPYBNSFPF-UHFFFAOYSA-N 1 0 319.408 2.786 1 0 DFAFRO [NH3+][C@H]1Cn2c(nc3cccnc32)C[C@@H]1c1cc(F)c(F)cc1F ZINC000043120541 183339035 /nfs/dbraw/zinc/33/90/35/183339035.db2.gz JPCHEGRTOUHDOE-RNCFNFMXSA-N 1 0 318.302 2.516 1 0 DFAFRO Cc1noc(C)c1C[N@@H+]1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21 ZINC000107204951 257121581 /nfs/dbraw/zinc/12/15/81/257121581.db2.gz YTJFDQWQDULTOL-SZMVWBNQSA-N 1 0 320.433 2.840 1 0 DFAFRO C[C@H]1C[C@H](C)C[NH+](C[C@@H](O)COc2ccc3c(c2)CCC3)C1 ZINC000013153885 425750858 /nfs/dbraw/zinc/75/08/58/425750858.db2.gz ORQWJBOWUUFLIA-RLFYNMQTSA-N 1 0 303.446 2.893 1 0 DFAFRO C1CC[N@@H+]2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@H]3N6)[C@H]54)[C@H]2C1 ZINC000095914186 560056009 /nfs/dbraw/zinc/05/60/09/560056009.db2.gz MRLGBUWOAFGOBH-GNKITCRMSA-N 1 0 315.505 2.813 1 0 biogenic,in-vitro DFAFRO CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CC[N@@H+](C2CCC2)C1 ZINC000072141364 191049919 /nfs/dbraw/zinc/04/99/19/191049919.db2.gz GMZPKGMWIYKNFL-GOSISDBHSA-N 1 0 324.428 2.571 1 0 DFAFRO C[NH+]1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1 ZINC000072177096 191070900 /nfs/dbraw/zinc/07/09/00/191070900.db2.gz ZXJVGIRMWDPLJF-UHFFFAOYSA-N 1 0 308.389 2.526 1 0 DFAFRO C[NH2+]CCc1nc2nc(C)cc(Nc3ccc(Cl)cc3)n2n1 ZINC000073315284 191303296 /nfs/dbraw/zinc/30/32/96/191303296.db2.gz OHPOOLJRLATCPR-UHFFFAOYSA-N 1 0 316.796 2.592 1 0 DFAFRO CCN(CC)C(=O)CC[NH2+][C@@H](C)Cc1c[nH]c2ccccc12 ZINC000005807540 181285566 /nfs/dbraw/zinc/28/55/66/181285566.db2.gz QXIZFJUBPMECID-AWEZNQCLSA-N 1 0 301.434 2.947 1 0 DFAFRO [NH3+]CCc1c[nH]c(=S)n1[C@@H]1CSc2ccc(O)cc2C1 ZINC000013681221 181878665 /nfs/dbraw/zinc/87/86/65/181878665.db2.gz HOIMMEFXJMPEBG-NSHDSACASA-N 1 0 307.444 2.642 1 0 DFAFRO Cn1c(C(=O)N2CCC[C@H](C[NH+](C)C)C2)cc2cc(F)ccc21 ZINC000019289738 182112458 /nfs/dbraw/zinc/11/24/58/182112458.db2.gz NVSYOAGFGKKWPV-CYBMUJFWSA-N 1 0 317.408 2.731 2 0 DFAFRO COc1ccc(OC)c(CC[NH+]2CCC([C@H](O)C(C)C)CC2)c1 ZINC000020387812 182213717 /nfs/dbraw/zinc/21/37/17/182213717.db2.gz PKZIUZCTLFRYKN-LJQANCHMSA-N 1 0 321.461 2.975 1 0 DFAFRO COc1cc(/C=C/CN2CCC[C@H]([NH+]3CCCC3)C2)ccc1O ZINC000022851984 182338048 /nfs/dbraw/zinc/33/80/48/182338048.db2.gz LWOJFTNWRLIUHA-YXMMZVCTSA-N 1 0 316.445 2.974 2 0 DFAFRO CCn1ncc(CN(CC[NH+](C)C)Cc2ccc(C)o2)c1C ZINC000023247802 182354814 /nfs/dbraw/zinc/35/48/14/182354814.db2.gz DDOHRSSIMAAJAM-UHFFFAOYSA-N 1 0 304.438 2.677 2 0 DFAFRO C[NH+](C)CC[C@@H]1CN(C(=O)Nc2cccc(Cl)c2)CCO1 ZINC000039413495 183018027 /nfs/dbraw/zinc/01/80/27/183018027.db2.gz LCVSMTYCBYYWGB-CQSZACIVSA-N 1 0 311.813 2.524 1 0 DFAFRO CC(C)[N@@H+]1CCC[C@@H](c2nc3c(cccc3C(N)=O)[nH]2)CC1 ZINC000040392840 183060779 /nfs/dbraw/zinc/06/07/79/183060779.db2.gz FXBMDRVJDXWALE-GFCCVEGCSA-N 1 0 300.406 2.640 1 0 DFAFRO OC1([C@@H](CN2CC[NH2+]CC2)c2cccc(F)c2)CCCCC1 ZINC000040895298 183147352 /nfs/dbraw/zinc/14/73/52/183147352.db2.gz PIBZTCVMCNNFRR-KRWDZBQOSA-N 1 0 306.425 2.510 1 0 in-vitro DFAFRO C[NH2+]CC[C@@H](c1ccc2cc(Cl)ccc2c1)n1ncnn1 ZINC000058582800 184123261 /nfs/dbraw/zinc/12/32/61/184123261.db2.gz JORAUIMOUGISHQ-HNNXBMFYSA-N 1 0 301.781 2.679 1 0 DFAFRO CSc1ncnc2c1ncn2CCC[NH2+]Cc1cccs1 ZINC000061922470 184195676 /nfs/dbraw/zinc/19/56/76/184195676.db2.gz ZERXMNLWGMPWGF-UHFFFAOYSA-N 1 0 319.459 2.790 3 0 DFAFRO Cc1nc(C(=O)N2CCCC2)cc(-c2ccc(F)cc2)c1C[NH3+] ZINC000066103627 184389636 /nfs/dbraw/zinc/38/96/36/184389636.db2.gz HRXLRMFHWWQGLS-UHFFFAOYSA-N 1 0 313.376 2.891 1 0 DFAFRO CO[C@H]1CC=C2CC[N@@H+]3CCCc4c5c(ccc4[C@]23C1)OCO5 ZINC000070454483 560048306 /nfs/dbraw/zinc/04/83/06/560048306.db2.gz INWABDLQHCTFEM-LIRRHRJNSA-N 1 0 313.397 2.998 1 0 biogenic,in-vitro DFAFRO Nc1ncccc1-c1nc2cccnc2n1-c1ccc(C[NH3+])cc1 ZINC000095574577 185380458 /nfs/dbraw/zinc/38/04/58/185380458.db2.gz RGDKQPDDLFBPMH-UHFFFAOYSA-N 1 0 316.368 2.523 1 0 DFAFRO O=C(c1ccc(Oc2ccccc2)cc1)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000095579342 185380779 /nfs/dbraw/zinc/38/07/79/185380779.db2.gz OWQGYUFKEMELBK-HZPDHXFCSA-N 1 0 308.381 2.770 1 0 DFAFRO Cc1ccc(-c2nc3nc(N4CC[NH+](C)CC4)ccc3[nH]2)s1 ZINC000095581146 185380961 /nfs/dbraw/zinc/38/09/61/185380961.db2.gz GWJMREKQQRLLIL-UHFFFAOYSA-N 1 0 313.430 2.747 1 0 DFAFRO COc1cc2ccc(N(C)C)nc2c(N[C@H](C)CCC[NH3+])c1 ZINC000169319988 197740592 /nfs/dbraw/zinc/74/05/92/197740592.db2.gz AKROEEQRNNDGCE-GFCCVEGCSA-N 1 0 302.422 2.849 1 0 DFAFRO COc1ccc(CCNC2=[NH+]CCc3ccccc32)cc1OC ZINC000169326633 197741973 /nfs/dbraw/zinc/74/19/73/197741973.db2.gz QLJTZKDNOBNXDR-UHFFFAOYSA-N 1 0 310.397 2.839 1 0 DFAFRO NC(=O)c1c[nH+]c(N2CCCCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072125104 191041795 /nfs/dbraw/zinc/04/17/95/191041795.db2.gz MMGYQTOTWDVWKG-UHFFFAOYSA-N 1 0 312.348 2.944 1 0 DFAFRO C[NH+]1CCC(OC(=O)[C@](C)(c2ccccc2)N2CCCC2)CC1 ZINC000073157279 191285969 /nfs/dbraw/zinc/28/59/69/191285969.db2.gz FWPJONCBQIJIRI-IBGZPJMESA-N 1 0 316.445 2.635 1 0 DFAFRO C[C@H]1CCC[N@@H+]1CCCOc1ccc(C2=NNC(=O)CC2)cc1 ZINC000073222456 191294824 /nfs/dbraw/zinc/29/48/24/191294824.db2.gz PXYUUQSMMYUYSP-AWEZNQCLSA-N 1 0 315.417 2.554 1 0 DFAFRO COc1ccc(Cc2[nH+]c(N)n(C)c2Cc2ccc(O)cc2)cc1 ZINC000014611954 181962042 /nfs/dbraw/zinc/96/20/42/181962042.db2.gz UKDSUTMIUKSRCH-UHFFFAOYSA-N 1 0 323.396 2.898 1 0 DFAFRO COc1ccc2c(c1)C=C(CN1C[C@@H]3CCC[N@@H+]3C[C@@H]1C)CO2 ZINC000019575696 182131626 /nfs/dbraw/zinc/13/16/26/182131626.db2.gz GXVYHJKWSNYSAI-YOEHRIQHSA-N 1 0 314.429 2.640 2 0 DFAFRO COc1cccc(OC[C@@H](O)C[NH2+][C@H]2CCCC(C)(C)C2)c1 ZINC000019885002 182160887 /nfs/dbraw/zinc/16/08/87/182160887.db2.gz GLITXYPDGIICMB-GJZGRUSLSA-N 1 0 307.434 2.993 2 0 DFAFRO c1cc(CN2CCC[C@@H]([NH+]3CCCC3)C2)n(-c2cccnc2)c1 ZINC000020599820 182236331 /nfs/dbraw/zinc/23/63/31/182236331.db2.gz UPDDAGROESHDNU-GOSISDBHSA-N 1 0 310.445 2.933 2 0 DFAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(F)cc1C ZINC000040379070 183058093 /nfs/dbraw/zinc/05/80/93/183058093.db2.gz BLPFKCJJWVVUNI-ZWKOTPCHSA-N 1 0 301.361 2.761 1 0 DFAFRO COc1cccc([C@@H]2C[C@H](C[NH+]3CCCCC3)C(=O)N2C)c1 ZINC000040423301 183065161 /nfs/dbraw/zinc/06/51/61/183065161.db2.gz CSGURKIYEFTRHG-WBVHZDCISA-N 1 0 302.418 2.701 1 0 DFAFRO CN1CC[NH+](C[C@H](c2ccccc2F)C2(O)CCCCC2)CC1 ZINC000040895303 183147355 /nfs/dbraw/zinc/14/73/55/183147355.db2.gz BOSNDUJYWJDQRC-QGZVFWFLSA-N 1 0 320.452 2.852 1 0 DFAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N1Cc2ccc(C(F)(F)F)cc2C1 ZINC000040893579 183147366 /nfs/dbraw/zinc/14/73/66/183147366.db2.gz NQPUPFJUBUYHBO-ZANVPECISA-N 1 0 300.324 2.921 1 0 DFAFRO CN1CC[NH+](C[C@@H](c2ccccc2F)C2(O)CCCCC2)CC1 ZINC000040895300 183147411 /nfs/dbraw/zinc/14/74/11/183147411.db2.gz BOSNDUJYWJDQRC-KRWDZBQOSA-N 1 0 320.452 2.852 1 0 DFAFRO COc1ccc(-c2ccc(O)cc2CO)c2c1C[NH2+]C(C)(C)C2 ZINC000042887324 183316461 /nfs/dbraw/zinc/31/64/61/183316461.db2.gz KFJFZYKLMBZLLG-UHFFFAOYSA-N 1 0 313.397 2.984 1 0 DFAFRO C[C@H]([NH3+])Cc1c2c(c(Br)c3c1OCCC3)OCC2 ZINC000042888029 183316858 /nfs/dbraw/zinc/31/68/58/183316858.db2.gz BDTCKVILHJNNEH-QMMMGPOBSA-N 1 0 312.207 2.599 1 0 DFAFRO C[NH+](C)CC[C@@H](c1ccc(Cl)c(Cl)c1)n1ncnn1 ZINC000058575690 184122861 /nfs/dbraw/zinc/12/28/61/184122861.db2.gz PVTZQLSVJXEDHJ-LBPRGKRZSA-N 1 0 300.193 2.521 1 0 DFAFRO Cc1nnn([C@H](CC[NH+](C)C)c2ccc(Cl)c(Cl)c2)n1 ZINC000058592746 184124102 /nfs/dbraw/zinc/12/41/02/184124102.db2.gz PITLTURAAHWJGU-CYBMUJFWSA-N 1 0 314.220 2.829 1 0 DFAFRO COCCNC(=O)[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2)CC1 ZINC000061905743 184194100 /nfs/dbraw/zinc/19/41/00/184194100.db2.gz ORRPOCIPDXFBNV-OAHLLOKOSA-N 1 0 324.852 2.705 3 0 DFAFRO CC[NH+]1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 ZINC000066102667 184389789 /nfs/dbraw/zinc/38/97/89/184389789.db2.gz IQQVYJYPPKEZHV-UHFFFAOYSA-N 1 0 324.388 2.652 1 0 DFAFRO COc1cc2c3c(c1OC)[C@]1(C=C[C@H](O)CC1)C[C@@H]3[N@H+](C)CC2 ZINC000095909442 560059770 /nfs/dbraw/zinc/05/97/70/560059770.db2.gz NOMYLKFWQVBRFB-NJSLBKSFSA-N 1 0 315.413 2.585 1 0 biogenic,in-vitro DFAFRO O=C(c1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000095579343 185380877 /nfs/dbraw/zinc/38/08/77/185380877.db2.gz OWQGYUFKEMELBK-HOTGVXAUSA-N 1 0 308.381 2.770 1 0 DFAFRO Clc1ccc([C@@]23C[C@]2(Cn2cncn2)C[NH2+]CC3)cc1Cl ZINC000072116207 191038213 /nfs/dbraw/zinc/03/82/13/191038213.db2.gz YPIFSSZDJKDNEK-HUUCEWRRSA-N 1 0 323.227 2.906 1 0 DFAFRO Cc1cc(N2CCC([NH+]3CCOCC3)CC2)nc2ccccc12 ZINC000072136623 191046540 /nfs/dbraw/zinc/04/65/40/191046540.db2.gz ACVREOIJKPFGOD-UHFFFAOYSA-N 1 0 311.429 2.844 1 0 DFAFRO C[NH2+]C[C@H]1CCC[C@@]12C[C@@H]1[C@H]2[C@H](O)C[C@]2(C)CCC[C@@]1(O)C2 ZINC000085547529 290908410 /nfs/dbraw/zinc/90/84/10/290908410.db2.gz IOUDAGLGHSEPTG-NPAXRPIGSA-N 1 0 307.478 2.704 1 0 biogenic,in-vitro DFAFRO COc1ccc(C(=O)N2CCC3(C[NH+](CC(C)C)C3)CC2)cc1 ZINC000004238017 181086973 /nfs/dbraw/zinc/08/69/73/181086973.db2.gz RACNEWNDLKNPSF-UHFFFAOYSA-N 1 0 316.445 2.889 1 0 DFAFRO O=c1cc(-c2ccc(OCCC[NH+]3CCCCC3)cc2)cn[nH]1 ZINC000073296749 191300914 /nfs/dbraw/zinc/30/09/14/191300914.db2.gz ZSXVTCQOHADCFY-UHFFFAOYSA-N 1 0 313.401 2.692 1 0 DFAFRO COc1ccc(CC[N@@H+]2CC[C@@H](O)[C@H]3CCCC[C@@H]32)cc1OC ZINC000004751296 181148228 /nfs/dbraw/zinc/14/82/28/181148228.db2.gz ZLUSDZFWNVWMLV-YESZJQIVSA-N 1 0 319.445 2.872 2 0 DFAFRO c1ccc2c(c1)CCc1ccccc1N2CCCNC1=[NH+]CCN1 ZINC000005741218 181279308 /nfs/dbraw/zinc/27/93/08/181279308.db2.gz QVDJBTDPQPCLHK-UHFFFAOYSA-N 1 0 320.440 2.862 2 0 DFAFRO CCOC(=O)c1cnn(-c2cccc(F)c2)c1C1CC[NH2+]CC1 ZINC000006769812 181386235 /nfs/dbraw/zinc/38/62/35/181386235.db2.gz NMWOMYDHQNQXRL-UHFFFAOYSA-N 1 0 317.364 2.655 1 0 DFAFRO Cn1c(C(=O)N2CCC[C@@H](C[NH+](C)C)C2)cc2cc(F)ccc21 ZINC000019289737 182112758 /nfs/dbraw/zinc/11/27/58/182112758.db2.gz NVSYOAGFGKKWPV-ZDUSSCGKSA-N 1 0 317.408 2.731 2 0 DFAFRO c1ccc(CN2CCc3nc([C@@H]4CCCC[NH2+]4)ncc3C2)cc1 ZINC000019372335 182121167 /nfs/dbraw/zinc/12/11/67/182121167.db2.gz BXYSWHOMANBTDE-SFHVURJKSA-N 1 0 308.429 2.850 2 0 DFAFRO c1cc(CN2CCC[C@@H]([NH+]3CCCC3)C2)n(-c2nccs2)c1 ZINC000020600370 182236140 /nfs/dbraw/zinc/23/61/40/182236140.db2.gz LUBRWTTUBDUIAA-OAHLLOKOSA-N 1 0 316.474 2.994 2 0 DFAFRO CCCC[C@H]([C@@H](CCCC)[NH+]1CCOCC1)N1CCOCC1 ZINC000022593569 182327434 /nfs/dbraw/zinc/32/74/34/182327434.db2.gz QNFHQKCOBSKHFR-QZTJIDSGSA-N 1 0 312.498 2.768 2 0 DFAFRO COC(CN/C(=C/c1ccc2ccccc2[n+]1C)SC)OC ZINC000027654034 182485303 /nfs/dbraw/zinc/48/53/03/182485303.db2.gz PMJZUBUWJVKMLA-UHFFFAOYSA-O 1 0 319.450 2.534 1 0 DFAFRO Nc1n[nH]c2ccc(-c3ccc(CN4CCOCC4)cc3)cc12 ZINC000040935640 183149404 /nfs/dbraw/zinc/14/94/04/183149404.db2.gz PEUXAHTWNCMVAB-UHFFFAOYSA-N 1 0 308.385 2.644 1 0 DFAFRO C[NH2+]C(C)(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 ZINC000049069428 183709805 /nfs/dbraw/zinc/70/98/05/183709805.db2.gz IXUIXFXPEZBBCK-UHFFFAOYSA-N 1 0 308.385 2.579 1 0 DFAFRO CCNC(=O)[C@]1(C)CCC[N@H+](CCOc2ccc(Cl)cc2)C1 ZINC000061898100 184193512 /nfs/dbraw/zinc/19/35/12/184193512.db2.gz DMFPGCWXVLCDHD-QGZVFWFLSA-N 1 0 324.852 2.957 3 0 DFAFRO Oc1ccc2c(c1)CC[N@@H+](CCCOc1ccccc1)C[C@H]2O ZINC000064560872 184300483 /nfs/dbraw/zinc/30/04/83/184300483.db2.gz QAIBKBYIWSEHQG-LJQANCHMSA-N 1 0 313.397 2.753 1 0 DFAFRO C[N@@H+]1C[C@@H]2c3cc4c(cc3C[C@H]1c1cc3c(cc12)OCO3)OCO4 ZINC000095914792 560055354 /nfs/dbraw/zinc/05/53/54/560055354.db2.gz VCIZOTXPSIGTKG-CABCVRRESA-N 1 0 323.348 2.819 1 0 biogenic,in-vitro DFAFRO C[NH2+]C[C@H](O)c1ccc(O)c2c1C[C@H](Cc1ccco1)CC2 ZINC000085510732 560073929 /nfs/dbraw/zinc/07/39/29/560073929.db2.gz RCGDGVVEDKLWSN-SGTLLEGYSA-N 1 0 301.386 2.586 1 0 biogenic,in-vitro DFAFRO NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCC[NH2+]C4)cc3)nc21 ZINC000049068901 581100467 /nfs/dbraw/zinc/10/04/67/581100467.db2.gz RJIYGYHNEKRSTG-AWEZNQCLSA-N 1 0 320.396 2.796 1 0 DFAFRO O=C([C@H](Cc1ccccc1)c1ccccc1)N1CCC[NH2+]CC1 ZINC000095555415 185379820 /nfs/dbraw/zinc/37/98/20/185379820.db2.gz PKDSUOPRWXGATL-LJQANCHMSA-N 1 0 308.425 2.835 1 0 DFAFRO CC[NH+]1CCC(c2nn(C)c3[nH]c(=O)c4ccccc4c23)CC1 ZINC000003820531 181047194 /nfs/dbraw/zinc/04/71/94/181047194.db2.gz BHBMWGCVSKOSHS-UHFFFAOYSA-N 1 0 310.401 2.614 1 0 DFAFRO C[NH+](C)CCn1ccc2ccc(C3(O)CCSCC3)cc21 ZINC000003819474 181046698 /nfs/dbraw/zinc/04/66/98/181046698.db2.gz WZAJUYTXYOUREN-UHFFFAOYSA-N 1 0 304.459 2.918 1 0 DFAFRO Cn1c(C(=O)NCCC[NH+]2CCCCC2)cc2sccc21 ZINC000004035647 181065268 /nfs/dbraw/zinc/06/52/68/181065268.db2.gz SRWKAPNRLFVWPF-UHFFFAOYSA-N 1 0 305.447 2.846 3 0 DFAFRO C/C=C\[C@](O)(C(=O)O[C@@H]1C[NH+]2CCC1CC2)C1CCCCC1 ZINC000005954586 181301010 /nfs/dbraw/zinc/30/10/10/181301010.db2.gz AAGWGNWTWBWIPB-DDVVIYJVSA-N 1 0 307.434 2.511 1 0 DFAFRO COc1cc([C@H](OC)[C@@H](C)[NH3+])c(OC)cc1Br ZINC000013585290 181865415 /nfs/dbraw/zinc/86/54/15/181865415.db2.gz JZRYUHHXNUHBTB-JMCQJSRRSA-N 1 0 304.184 2.501 1 0 DFAFRO COc1ccc([C@H](c2ccccc2)N2CC[NH2+]CC2)cc1OC ZINC000022117730 182309226 /nfs/dbraw/zinc/30/92/26/182309226.db2.gz ZFDPUNNZCYAHBV-IBGZPJMESA-N 1 0 312.413 2.698 2 0 DFAFRO O=C1[O+]=NN(C[C@H](O)c2ccc(Cl)cc2)C1c1ccccc1 ZINC000022866164 182338406 /nfs/dbraw/zinc/33/84/06/182338406.db2.gz PCYXQHSFXVSELW-AWEZNQCLSA-O 1 0 317.752 2.722 2 0 DFAFRO CCCn1ccnc1C[NH2+]CCc1ccc(OC)c(OC)c1 ZINC000022864743 182338718 /nfs/dbraw/zinc/33/87/18/182338718.db2.gz MDWVRLBMPUWQDD-UHFFFAOYSA-N 1 0 303.406 2.643 2 0 DFAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1csc(-c2ccccc2)n1 ZINC000028522358 182526580 /nfs/dbraw/zinc/52/65/80/182526580.db2.gz ALPVAQHXSGKIAL-AWEZNQCLSA-N 1 0 313.426 2.634 1 0 DFAFRO COc1ccc2ncc(-c3cccc(NC4CC[NH2+]CC4)n3)n2c1 ZINC000029045247 182549658 /nfs/dbraw/zinc/54/96/58/182549658.db2.gz QTFQLQSPZXWTOC-UHFFFAOYSA-N 1 0 323.400 2.569 1 0 DFAFRO CCCCCc1cc(/C=c2/[nH]/c(=C3/C=CC=[NH+]3)cc2OC)[nH]c1C ZINC000031356954 182612218 /nfs/dbraw/zinc/61/22/18/182612218.db2.gz WKGQSEFBQTWRPT-GVCMXSIQSA-N 1 0 323.440 2.970 2 0 DFAFRO Cc1cccc(C)c1NC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCN1 ZINC000040847103 183140871 /nfs/dbraw/zinc/14/08/71/183140871.db2.gz FUGOUXNOEAVPOM-GOSISDBHSA-N 1 0 323.440 2.716 1 0 DFAFRO O=C(COc1ccccc1)N(Cc1ccccc1)C[C@H]1CCC[NH2+]1 ZINC000040952330 183150587 /nfs/dbraw/zinc/15/05/87/183150587.db2.gz FIVDLBFMOSKMTN-GOSISDBHSA-N 1 0 324.424 2.846 1 0 DFAFRO C[C@@H]([NH3+])Cc1c2c(c(Br)c3c1OCCC3)OCC2 ZINC000042888032 183316807 /nfs/dbraw/zinc/31/68/07/183316807.db2.gz BDTCKVILHJNNEH-MRVPVSSYSA-N 1 0 312.207 2.599 1 0 DFAFRO C[N@@H+]1CCCN(C(=O)Oc2ccc(Br)cc2)CC1 ZINC000043060849 183333937 /nfs/dbraw/zinc/33/39/37/183333937.db2.gz DOTIKDYEWUQJPV-UHFFFAOYSA-N 1 0 313.195 2.585 1 0 DFAFRO Cc1nnn([C@@H](CC[NH+](C)C)c2ccc(C(C)(C)C)cc2)n1 ZINC000058582893 184123295 /nfs/dbraw/zinc/12/32/95/184123295.db2.gz UONQDYBVXOMWEK-INIZCTEOSA-N 1 0 301.438 2.820 1 0 DFAFRO C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](c1nn[nH]n1)[C@@H](c1ccc(Cl)cc1)C2 ZINC000058608638 184124935 /nfs/dbraw/zinc/12/49/35/184124935.db2.gz YLPPOMPCVPFTDT-MQYQWHSLSA-N 1 0 303.797 2.587 1 0 DFAFRO COCCNC(=O)[C@H]1CCC[N@H+](Cc2ccc(Cl)cc2)CC1 ZINC000061905744 184194254 /nfs/dbraw/zinc/19/42/54/184194254.db2.gz ORRPOCIPDXFBNV-HNNXBMFYSA-N 1 0 324.852 2.705 3 0 DFAFRO Cc1nnn([C@H](CC[NH+](C)C)c2ccc(C(C)(C)C)cc2)n1 ZINC000064372960 184296156 /nfs/dbraw/zinc/29/61/56/184296156.db2.gz UONQDYBVXOMWEK-MRXNPFEDSA-N 1 0 301.438 2.820 1 0 DFAFRO c1csc(C[N@H+]2C[C@H]3COC[C@@]3(COc3cccnc3)C2)c1 ZINC000299842053 257103676 /nfs/dbraw/zinc/10/36/76/257103676.db2.gz CASNXUMVYOXGMP-WMLDXEAASA-N 1 0 316.426 2.671 1 0 DFAFRO COc1ccc(-c2c3n(c4ccccc4[n+]2=O)CCCN3)cc1 ZINC000040865837 134722756 /nfs/dbraw/zinc/72/27/56/134722756.db2.gz JEMKNQUJEPOPIO-UHFFFAOYSA-N 1 0 307.353 2.949 1 0 DFAFRO CN1CCc2ccc(O)c3c2[C@@H]1Cc1cc2c(cc1O3)OCO2 ZINC000030726870 560090766 /nfs/dbraw/zinc/09/07/66/560090766.db2.gz RUNKBNVIYGVBMW-LBPRGKRZSA-N 1 0 311.337 2.998 1 0 biogenic,in-vitro DFAFRO COc1ccc(C[NH2+]CCCNC(=O)Nc2ccccc2)cc1 ZINC000095573696 185380569 /nfs/dbraw/zinc/38/05/69/185380569.db2.gz ZQZTUVAZHDROLU-UHFFFAOYSA-N 1 0 313.401 2.997 1 0 DFAFRO COC[C@]12C[C@@]1(c1ccc(OC(F)(F)F)cc1)CC[NH2+]C2 ZINC000096900501 185390563 /nfs/dbraw/zinc/39/05/63/185390563.db2.gz CREVKPZAPMYUJW-ZIAGYGMSSA-N 1 0 301.308 2.853 1 0 DFAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)N1CC3(CC3)c3ccccc31)C2 ZINC000000024877 180670763 /nfs/dbraw/zinc/67/07/63/180670763.db2.gz CIJWBSBNKVHUBM-GOOCMWNKSA-N 1 0 311.429 2.873 1 0 DFAFRO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1cccc2ccsc21 ZINC000073224898 191295955 /nfs/dbraw/zinc/29/59/55/191295955.db2.gz CZNVPQZOZIPSFW-UHFFFAOYSA-N 1 0 324.471 2.616 1 0 DFAFRO [NH3+]CCNc1ccn2ncc(-c3ccc4sccc4c3)c2n1 ZINC000096286359 193609746 /nfs/dbraw/zinc/60/97/46/193609746.db2.gz RIKMGOMUZSPXGR-UHFFFAOYSA-N 1 0 309.398 2.982 1 0 DFAFRO c1cn(C[C@H]2CC[NH2+]C2)nc1-c1cccc(-c2cncnc2)c1 ZINC000019840479 182156027 /nfs/dbraw/zinc/15/60/27/182156027.db2.gz UTUYZKHJWZCMQI-AWEZNQCLSA-N 1 0 305.385 2.617 1 0 DFAFRO Cc1nc2sccn2c1CN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000020536272 182228222 /nfs/dbraw/zinc/22/82/22/182228222.db2.gz ZEOIAHGOECGNTD-CQSZACIVSA-N 1 0 304.463 2.764 2 0 DFAFRO c1cc(CN2CCC[C@H]([NH+]3CCCC3)C2)n(-c2cccnc2)c1 ZINC000020599821 182236704 /nfs/dbraw/zinc/23/67/04/182236704.db2.gz UPDDAGROESHDNU-SFHVURJKSA-N 1 0 310.445 2.933 2 0 DFAFRO C[NH+](C)CCNC(=O)c1ccc(-n2ccc3ccccc32)s1 ZINC000020986024 182257378 /nfs/dbraw/zinc/25/73/78/182257378.db2.gz ONBRKGUKNWYCAV-UHFFFAOYSA-N 1 0 313.426 2.983 1 0 DFAFRO C[C@H]1CN(CCn2ccc3ccc(Br)cc32)CC[NH2+]1 ZINC000022939969 182343248 /nfs/dbraw/zinc/34/32/48/182343248.db2.gz DZXLWJYPMFJUFQ-LBPRGKRZSA-N 1 0 322.250 2.698 1 0 DFAFRO CC(C)n1cc(NC(=O)c2ccc([C@@H]3CCC[NH2+]3)s2)nn1 ZINC000023153462 182351854 /nfs/dbraw/zinc/35/18/54/182351854.db2.gz BKXNOKBVJNNCNT-JTQLQIEISA-N 1 0 305.407 2.597 2 0 DFAFRO O[C@@H]1CCCC[C@@H]1[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000028237156 182514654 /nfs/dbraw/zinc/51/46/54/182514654.db2.gz NSSLJNISPRCIIP-JKSUJKDBSA-N 1 0 309.837 2.927 1 0 DFAFRO CC(C)(C)C[NH2+]C1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 ZINC000101108341 193808592 /nfs/dbraw/zinc/80/85/92/193808592.db2.gz RWUHTAFMFMYAGU-ZYHUDNBSSA-N 1 0 300.324 2.679 1 0 DFAFRO COc1cc(OC)c2c(c1Br)CC(C)(C)[NH2+]C2 ZINC000040980616 183154232 /nfs/dbraw/zinc/15/42/32/183154232.db2.gz MESWOJZBDQPALW-UHFFFAOYSA-N 1 0 300.196 2.891 1 0 DFAFRO CNc1nc2[nH]c(-c3cccc(C[NH3+])c3)cc2c2c1ncn2C ZINC000043021673 183329734 /nfs/dbraw/zinc/32/97/34/183329734.db2.gz JNXWYRLSXQVBBC-UHFFFAOYSA-N 1 0 306.373 2.617 1 0 DFAFRO O=C(NC[C@@H]1CCC[NH2+]1)c1ccccc1-c1nc(Cl)cs1 ZINC000049785614 183758885 /nfs/dbraw/zinc/75/88/85/183758885.db2.gz SRJQVRFULWVVSK-JTQLQIEISA-N 1 0 321.833 2.945 1 0 DFAFRO C[NH+](C)CC[C@H](c1ccc(Cl)c(Cl)c1)n1ncnn1 ZINC000062225504 184223955 /nfs/dbraw/zinc/22/39/55/184223955.db2.gz PVTZQLSVJXEDHJ-GFCCVEGCSA-N 1 0 300.193 2.521 1 0 DFAFRO COC[C@H]1CC2(C[N@@H+]1C(C)C)CCN(c1ccccn1)CC2 ZINC000096240301 274051898 /nfs/dbraw/zinc/05/18/98/274051898.db2.gz KTKNWFLARCDSRI-MRXNPFEDSA-N 1 0 303.450 2.797 1 0 DFAFRO c1ccc2c(c1)cccc2CNc1ccnc(N2CC[NH2+]CC2)n1 ZINC000072123404 191041702 /nfs/dbraw/zinc/04/17/02/191041702.db2.gz XGFNUPSMSGUBHW-UHFFFAOYSA-N 1 0 319.412 2.652 1 0 DFAFRO C[NH+](C)CCNC(=O)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072323638 191121513 /nfs/dbraw/zinc/12/15/13/191121513.db2.gz BAOVOGAPRGCTFC-UHFFFAOYSA-N 1 0 314.433 2.833 2 0 DFAFRO CC(C)C[N@@H+]1CCCC2(CCN(C(=O)c3csnn3)CC2)C1 ZINC000003956244 181058725 /nfs/dbraw/zinc/05/87/25/181058725.db2.gz ZEFAJYQXQUQJPD-UHFFFAOYSA-N 1 0 322.478 2.512 1 0 DFAFRO COc1cc([C@@H](OC)[C@@H](C)[NH3+])c(OC)cc1Br ZINC000003986724 181060337 /nfs/dbraw/zinc/06/03/37/181060337.db2.gz JZRYUHHXNUHBTB-KRTXAFLBSA-N 1 0 304.184 2.501 1 0 DFAFRO COc1ccc(C(=O)N2CCC3(CCC[N@H+](C)C3)CC2)cc1 ZINC000004238162 181087093 /nfs/dbraw/zinc/08/70/93/181087093.db2.gz DMTURMKMONHYLU-UHFFFAOYSA-N 1 0 302.418 2.643 1 0 DFAFRO Cc1ccsc1CN1CCC[C@@H]([NH+]2CCC(CO)CC2)C1 ZINC000020534248 182227499 /nfs/dbraw/zinc/22/74/99/182227499.db2.gz YTWMGOYGESEWCL-MRXNPFEDSA-N 1 0 308.491 2.725 1 0 DFAFRO C[C@@H]1CN(CCn2ccc3ccc(Br)cc32)CC[NH2+]1 ZINC000022939966 182343626 /nfs/dbraw/zinc/34/36/26/182343626.db2.gz DZXLWJYPMFJUFQ-GFCCVEGCSA-N 1 0 322.250 2.698 1 0 DFAFRO Fc1cccc(F)c1O[C@@H](c1nccs1)[C@@H]1C[NH2+]CCO1 ZINC000040918357 183148389 /nfs/dbraw/zinc/14/83/89/183148389.db2.gz FYCRQILFHXYKKL-WCQYABFASA-N 1 0 312.341 2.530 1 0 DFAFRO CC[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CCC[N@@H+]1C(C)C ZINC000040974346 183153753 /nfs/dbraw/zinc/15/37/53/183153753.db2.gz XHKSZQPKWNRLCP-KRWDZBQOSA-N 1 0 300.406 2.771 1 0 DFAFRO O=C(c1ccccc1C(F)(F)F)N(CC1CC1)[C@H]1CC[NH2+]C1 ZINC000042922216 183318075 /nfs/dbraw/zinc/31/80/75/183318075.db2.gz NQUQUDJZIDCEFJ-LBPRGKRZSA-N 1 0 312.335 2.920 1 0 DFAFRO COc1ccc(C(=O)[C@@H]2C[NH+]=C3C(C)=CC=CN3C2)cc1OC ZINC000043071434 183334016 /nfs/dbraw/zinc/33/40/16/183334016.db2.gz PSKITQPPXCVYFG-CQSZACIVSA-N 1 0 312.369 2.690 1 0 DFAFRO COC[C@]12C[C@@]1(c1ccc(Cl)c(Cl)c1)[C@H](OC)C[NH2+]C2 ZINC000053297149 183898101 /nfs/dbraw/zinc/89/81/01/183898101.db2.gz XPEGTFDNPKUQMC-RBSFLKMASA-N 1 0 316.228 2.886 1 0 DFAFRO CC(C)C[C@@H]1n2cncc2CN(Cc2ccccc2)S1(=O)=O ZINC000058512194 184120888 /nfs/dbraw/zinc/12/08/88/184120888.db2.gz ITUKYMGUUJBALP-MRXNPFEDSA-N 1 0 319.430 2.773 1 0 DFAFRO CCN(CC)CC(CN(CC)CC)[NH2+]Cc1ccc(OC)cc1 ZINC000066078340 184387345 /nfs/dbraw/zinc/38/73/45/184387345.db2.gz QPXMYWRKKKEPFJ-UHFFFAOYSA-N 1 0 321.509 2.837 1 0 DFAFRO COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@@H](C2)[NH2+]CC3 ZINC000013408961 571700534 /nfs/dbraw/zinc/70/05/34/571700534.db2.gz POIRVLZGTSWEMG-LLVKDONJSA-N 1 0 313.353 2.525 1 0 endogenous,in-man DFAFRO