smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNc1cccc([C@H]2CCCN(C(=O)c3cscn3)C2)[nH+]1 ZINC000072364172 191133081 /nfs/dbraw/zinc/13/30/81/191133081.db2.gz XEVXUOREZPZRNV-NSHDSACASA-N 1 2 302.403 2.600 1 0 DFAFLO Cc1nc2c(c(N3CCCC3)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000019286204 182112813 /nfs/dbraw/zinc/11/28/13/182112813.db2.gz HTHCZLAVBGDTFV-UHFFFAOYSA-N 1 2 308.429 2.944 2 0 DFAFLO Cc1nc2c(c(N3CCCC3)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000019286204 182112816 /nfs/dbraw/zinc/11/28/16/182112816.db2.gz HTHCZLAVBGDTFV-UHFFFAOYSA-N 1 2 308.429 2.944 2 0 DFAFLO CCC[N@@H+]1CCCC[C@@]1(C)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040980912 183154401 /nfs/dbraw/zinc/15/44/01/183154401.db2.gz TUJCKTUZCVMCML-KRWDZBQOSA-N 1 2 300.406 2.773 1 0 DFAFLO CCC[N@H+]1CCCC[C@@]1(C)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040980912 183154403 /nfs/dbraw/zinc/15/44/03/183154403.db2.gz TUJCKTUZCVMCML-KRWDZBQOSA-N 1 2 300.406 2.773 1 0 DFAFLO CCOC(=O)[C@@]1(C(C)=O)CC[C@H]([NH2+]c2ccc(OC)cc2)C1 ZINC000021987393 182302411 /nfs/dbraw/zinc/30/24/11/182302411.db2.gz NSNYVGZGALALCA-YOEHRIQHSA-N 1 2 305.374 2.798 2 0 DFAFLO Cc1nccc(CN2Cc3[nH+]ccn3C[C@H]2c2ccccc2)n1 ZINC000257247260 293626608 /nfs/dbraw/zinc/62/66/08/293626608.db2.gz IYEDNLBBTPWQPT-KRWDZBQOSA-N 1 2 305.385 2.739 1 0 DFAFLO CN(C)c1ccc(-c2ccc(Cn3cccc(O)c3=O)cc2)c[nH+]1 ZINC000095588509 185382233 /nfs/dbraw/zinc/38/22/33/185382233.db2.gz XDPNMTWEZLMJOP-UHFFFAOYSA-N 1 2 321.380 2.730 1 0 DFAFLO COCC[NH+](CCOC)Cc1coc(-c2ccccc2C)n1 ZINC000072103228 191036578 /nfs/dbraw/zinc/03/65/78/191036578.db2.gz RDOIDNTYVNCBNQ-UHFFFAOYSA-N 1 2 304.390 2.745 1 0 DFAFLO Cc1noc(C)c1-c1cncc([C@H]2CCC[N@@H+]2Cc2cc[nH]n2)n1 ZINC000257335992 203058593 /nfs/dbraw/zinc/05/85/93/203058593.db2.gz YMRSACWINGSORB-MRXNPFEDSA-N 1 2 324.388 2.809 1 0 DFAFLO Cc1noc(C)c1-c1cncc([C@H]2CCC[N@H+]2Cc2cc[nH]n2)n1 ZINC000257335992 203058595 /nfs/dbraw/zinc/05/85/95/203058595.db2.gz YMRSACWINGSORB-MRXNPFEDSA-N 1 2 324.388 2.809 1 0 DFAFLO CC[C@@H]1CN(Cc2c[nH+]c(C)[nH]2)Cc2cc(OC)ccc2O1 ZINC000019939675 182168161 /nfs/dbraw/zinc/16/81/61/182168161.db2.gz VVLDTHBMWKDKPA-OAHLLOKOSA-N 1 2 301.390 2.900 2 0 DFAFLO CC[C@@H]1CN(Cc2c[nH]c(C)[nH+]2)Cc2cc(OC)ccc2O1 ZINC000019939675 182168162 /nfs/dbraw/zinc/16/81/62/182168162.db2.gz VVLDTHBMWKDKPA-OAHLLOKOSA-N 1 2 301.390 2.900 2 0 DFAFLO Clc1ccccc1-c1cncnc1NCC[NH+]1CCOCC1 ZINC000033362320 182706822 /nfs/dbraw/zinc/70/68/22/182706822.db2.gz YZFYAPUFIQYGHQ-UHFFFAOYSA-N 1 2 318.808 2.541 1 0 DFAFLO CC[C@@H]1C(=O)[n+]2ccsc2N(Cc2cccc(Cl)c2)C1=O ZINC000040641066 183113395 /nfs/dbraw/zinc/11/33/95/183113395.db2.gz XBXQAPJSAAMGTL-GFCCVEGCSA-N 1 2 321.809 2.822 1 0 DFAFLO CC[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@@H+]1C(C)C ZINC000040974344 183153946 /nfs/dbraw/zinc/15/39/46/183153946.db2.gz XHKSZQPKWNRLCP-QGZVFWFLSA-N 1 2 300.406 2.771 1 0 DFAFLO CC[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@H+]1C(C)C ZINC000040974344 183153948 /nfs/dbraw/zinc/15/39/48/183153948.db2.gz XHKSZQPKWNRLCP-QGZVFWFLSA-N 1 2 300.406 2.771 1 0 DFAFLO Fc1cccc(C[N@@H+]2CCc3nc(N4CCCC4)ncc3C2)c1 ZINC000021640049 283013906 /nfs/dbraw/zinc/01/39/06/283013906.db2.gz SRSJJJUBNBHKRT-UHFFFAOYSA-N 1 2 312.392 2.774 2 0 DFAFLO Fc1cccc(C[N@H+]2CCc3nc(N4CCCC4)ncc3C2)c1 ZINC000021640049 283013908 /nfs/dbraw/zinc/01/39/08/283013908.db2.gz SRSJJJUBNBHKRT-UHFFFAOYSA-N 1 2 312.392 2.774 2 0 DFAFLO CCC(=CC[N@H+]1Cc2c3c(cnc2C)[nH]c(=O)n3C[C@@H]1C)CC ZINC000005836877 181288717 /nfs/dbraw/zinc/28/87/17/181288717.db2.gz PSMFJKOTMICIEL-LBPRGKRZSA-N 1 2 314.433 2.984 1 0 DFAFLO CCC(=CC[N@@H+]1Cc2c3c(cnc2C)[nH]c(=O)n3C[C@@H]1C)CC ZINC000005836877 181288714 /nfs/dbraw/zinc/28/87/14/181288714.db2.gz PSMFJKOTMICIEL-LBPRGKRZSA-N 1 2 314.433 2.984 1 0 DFAFLO COCCC[N@H+](Cc1nc2ccccc2[nH]1)Cc1ccccn1 ZINC000019593269 182133400 /nfs/dbraw/zinc/13/34/00/182133400.db2.gz LRKFEYDAQIYRGH-UHFFFAOYSA-N 1 2 310.401 2.997 2 0 DFAFLO COCCC[N@@H+](Cc1nc2ccccc2[nH]1)Cc1ccccn1 ZINC000019593269 182133402 /nfs/dbraw/zinc/13/34/02/182133402.db2.gz LRKFEYDAQIYRGH-UHFFFAOYSA-N 1 2 310.401 2.997 2 0 DFAFLO CCOC(=O)[C@@]1(C(C)=O)CC[C@@H]([NH2+]c2ccc(OC)cc2)C1 ZINC000021987389 182302365 /nfs/dbraw/zinc/30/23/65/182302365.db2.gz NSNYVGZGALALCA-PBHICJAKSA-N 1 2 305.374 2.798 2 0 DFAFLO CCOC(=O)[C@]1(C(C)=O)CC[C@@H]([NH2+]c2ccc(OC)cc2)C1 ZINC000021987391 182302549 /nfs/dbraw/zinc/30/25/49/182302549.db2.gz NSNYVGZGALALCA-RHSMWYFYSA-N 1 2 305.374 2.798 2 0 DFAFLO C[C@@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180825 182352762 /nfs/dbraw/zinc/35/27/62/182352762.db2.gz CUWYYTZWBWMQCD-TZMCWYRMSA-N 1 2 310.463 2.672 3 0 DFAFLO COc1ccc([C@H](O)[C@H]2[NH2+]C=Cc3cc4c(cc32)OCO4)cc1 ZINC000014589430 560222729 /nfs/dbraw/zinc/22/27/29/560222729.db2.gz WGVFEYQMUJAWIJ-ROUUACIJSA-N 1 2 311.337 2.773 1 0 biogenic,in-vitro DFAFLO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)C3CC3)cc12 ZINC000008584253 581092586 /nfs/dbraw/zinc/09/25/86/581092586.db2.gz PGJIKOYRDPOIMG-UHFFFAOYSA-N 1 2 311.385 2.728 1 0 DFAFLO COc1cc(Nc2nc3[nH]ccc3c[nH+]2)cc(OC)c1OC ZINC000096941745 185393191 /nfs/dbraw/zinc/39/31/91/185393191.db2.gz RYPWLLXUZIXFSN-UHFFFAOYSA-N 1 2 300.318 2.727 1 0 DFAFLO Nc1nc(N)c2c([nH+]1)CCN(Cc1ccc(Cl)cc1Cl)C2 ZINC000144125736 186034732 /nfs/dbraw/zinc/03/47/32/186034732.db2.gz MGBXYCPVTOUSPT-UHFFFAOYSA-N 1 2 324.215 2.506 1 0 DFAFLO C[C@H](NC(=O)C(C)(C)C)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180829 182352896 /nfs/dbraw/zinc/35/28/96/182352896.db2.gz CUWYYTZWBWMQCD-GXTWGEPZSA-N 1 2 310.463 2.672 3 0 DFAFLO CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@H]1N2C ZINC000056757927 184018605 /nfs/dbraw/zinc/01/86/05/184018605.db2.gz CWDMLSUBWFNYMH-WMZOPIPTSA-N 1 2 317.433 2.944 1 0 DFAFLO CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@H]1N2C ZINC000056757927 184018607 /nfs/dbraw/zinc/01/86/07/184018607.db2.gz CWDMLSUBWFNYMH-WMZOPIPTSA-N 1 2 317.433 2.944 1 0 DFAFLO Cc1ccc(-c2nc3cnccn3c2C[NH+]2CCOCC2)cc1 ZINC000064446740 184297234 /nfs/dbraw/zinc/29/72/34/184297234.db2.gz LDOIVSAGFSVNIQ-UHFFFAOYSA-N 1 2 308.385 2.537 1 0 DFAFLO CC[C@H]1C(=O)[n+]2ccsc2N(Cc2cccc(Cl)c2)C1=O ZINC000040641069 183113249 /nfs/dbraw/zinc/11/32/49/183113249.db2.gz XBXQAPJSAAMGTL-LBPRGKRZSA-N 1 2 321.809 2.822 1 0 DFAFLO COc1ccccc1C[N@H+](C)Cc1ccnc([C@@H]2CCCO2)n1 ZINC000257337675 203060374 /nfs/dbraw/zinc/06/03/74/203060374.db2.gz YTXATGHNRMJUPP-KRWDZBQOSA-N 1 2 313.401 2.969 1 0 DFAFLO COc1ccccc1C[N@@H+](C)Cc1ccnc([C@@H]2CCCO2)n1 ZINC000257337675 203060377 /nfs/dbraw/zinc/06/03/77/203060377.db2.gz YTXATGHNRMJUPP-KRWDZBQOSA-N 1 2 313.401 2.969 1 0 DFAFLO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@H+](Cc2cc[nH]n2)C1 ZINC000020453600 182219332 /nfs/dbraw/zinc/21/93/32/182219332.db2.gz QQVUYVOTQCKNDL-LBPRGKRZSA-N 1 2 317.364 2.652 2 0 DFAFLO COc1ccc(F)cc1C(=O)[C@H]1CCC[N@@H+](Cc2cc[nH]n2)C1 ZINC000020453600 182219333 /nfs/dbraw/zinc/21/93/33/182219333.db2.gz QQVUYVOTQCKNDL-LBPRGKRZSA-N 1 2 317.364 2.652 2 0 DFAFLO CC(C)(C)n1nc(-c2ccc3c(c2)OCO3)c2c1nc[nH+]c2N ZINC000095581332 185381129 /nfs/dbraw/zinc/38/11/29/185381129.db2.gz AOUKAWSXGXFLGW-UHFFFAOYSA-N 1 2 311.345 2.559 1 0 DFAFLO CC(C)n1nc(Cc2cc(F)cc(F)c2)c2c1nc[nH+]c2N ZINC000095584095 185381741 /nfs/dbraw/zinc/38/17/41/185381741.db2.gz AKYGIPUYBJUPFR-UHFFFAOYSA-N 1 2 303.316 2.858 1 0 DFAFLO Nc1nc(N)c2c([nH+]1)CCN(Cc1ccc(Cl)c(Cl)c1)C2 ZINC000144125963 186035082 /nfs/dbraw/zinc/03/50/82/186035082.db2.gz HFOHKASKXGZEJL-UHFFFAOYSA-N 1 2 324.215 2.506 1 0 DFAFLO CSc1ccc([C@H]2[C@H]3C(=NN2C(C)=O)C2CC[NH+]3CC2)cc1 ZINC000020438095 182217972 /nfs/dbraw/zinc/21/79/72/182217972.db2.gz ONBXBWPRHNZNJM-DLBZAZTESA-N 1 2 315.442 2.762 1 0 DFAFLO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@H+](Cc2cc[nH]n2)C1 ZINC000020453598 182219633 /nfs/dbraw/zinc/21/96/33/182219633.db2.gz QQVUYVOTQCKNDL-GFCCVEGCSA-N 1 2 317.364 2.652 2 0 DFAFLO COc1ccc(F)cc1C(=O)[C@@H]1CCC[N@@H+](Cc2cc[nH]n2)C1 ZINC000020453598 182219634 /nfs/dbraw/zinc/21/96/34/182219634.db2.gz QQVUYVOTQCKNDL-GFCCVEGCSA-N 1 2 317.364 2.652 2 0 DFAFLO CC[C@H]1C(=O)[n+]2ccsc2N(Cc2ccc(Cl)cc2)C1=O ZINC000040646313 183113734 /nfs/dbraw/zinc/11/37/34/183113734.db2.gz ZCODZCCHEGPLFA-LBPRGKRZSA-N 1 2 321.809 2.822 1 0 DFAFLO C[N@@H+]1CC[C@@]2(CCCCC2=O)[C@]12c1cc(Cl)ccc1NC2=O ZINC000058523664 184121731 /nfs/dbraw/zinc/12/17/31/184121731.db2.gz IZTBFQJYDHFGLO-IAGOWNOFSA-N 1 2 318.804 2.952 1 0 DFAFLO C[N@H+]1CC[C@@]2(CCCCC2=O)[C@]12c1cc(Cl)ccc1NC2=O ZINC000058523664 184121732 /nfs/dbraw/zinc/12/17/32/184121732.db2.gz IZTBFQJYDHFGLO-IAGOWNOFSA-N 1 2 318.804 2.952 1 0 DFAFLO NC(=O)c1cccc2[nH]c(-c3ccc(-c4c[nH]c[nH+]4)cc3)nc21 ZINC000045291781 581100526 /nfs/dbraw/zinc/10/05/26/581100526.db2.gz OFNRNSWBCGLJIV-UHFFFAOYSA-N 1 2 303.325 2.719 1 0 DFAFLO CC(=O)N1N=C2[C@H]([C@H]1c1ccc(Cl)cc1)[NH+]1CCC2CC1 ZINC000020437809 182218112 /nfs/dbraw/zinc/21/81/12/182218112.db2.gz HAFXQAFRUGUSLI-HZPDHXFCSA-N 1 2 303.793 2.693 1 0 DFAFLO CC(C)CC(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180847 182352992 /nfs/dbraw/zinc/35/29/92/182352992.db2.gz PDKRAWNBODSPNG-BBRMVZONSA-N 1 2 310.463 2.672 3 0 DFAFLO CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@H]1N2C ZINC000027440327 182472553 /nfs/dbraw/zinc/47/25/53/182472553.db2.gz UBUVSWQRLSPXCW-RDJZCZTQSA-N 1 2 303.406 2.553 1 0 DFAFLO CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@H+](C)[C@H]1N2C ZINC000027440327 182472554 /nfs/dbraw/zinc/47/25/54/182472554.db2.gz UBUVSWQRLSPXCW-RDJZCZTQSA-N 1 2 303.406 2.553 1 0 DFAFLO COc1cc(Oc2c[nH+]c(N)nc2N)c(C(C)C)cc1OC ZINC000040952679 183150757 /nfs/dbraw/zinc/15/07/57/183150757.db2.gz QVZLKMLKJOKUHQ-UHFFFAOYSA-N 1 2 304.350 2.574 1 0 DFAFLO CC[N@@H+]1CCc2c(c(C)nn2C(=O)Nc2ccc(F)cc2F)C1 ZINC000096917457 185391348 /nfs/dbraw/zinc/39/13/48/185391348.db2.gz FUAPRSVOHZURSZ-UHFFFAOYSA-N 1 2 320.343 2.928 1 0 DFAFLO CC[N@H+]1CCc2c(c(C)nn2C(=O)Nc2ccc(F)cc2F)C1 ZINC000096917457 185391349 /nfs/dbraw/zinc/39/13/49/185391349.db2.gz FUAPRSVOHZURSZ-UHFFFAOYSA-N 1 2 320.343 2.928 1 0 DFAFLO Cc1[nH+]c2ccccc2n1Cc1cc(=O)n2cc(C)ccc2n1 ZINC000003399307 181015167 /nfs/dbraw/zinc/01/51/67/181015167.db2.gz CQEJXNXISWHCDN-UHFFFAOYSA-N 1 2 304.353 2.709 1 0 DFAFLO C[NH+]1CCN([C@@H]2CC(=O)c3c(Cl)sc(Cl)c32)CC1 ZINC000019365670 182119438 /nfs/dbraw/zinc/11/94/38/182119438.db2.gz SAMZNQQDWNOPLZ-SSDOTTSWSA-N 1 2 305.230 2.930 1 0 DFAFLO CCC(C)(C)n1nnnc1[C@H](c1ccccn1)[NH+]1CCCCC1 ZINC000059785210 282038885 /nfs/dbraw/zinc/03/88/85/282038885.db2.gz JPKYVWIOAUHMDB-HNNXBMFYSA-N 1 2 314.437 2.789 3 0 DFAFLO Cc1nccc(CN2Cc3[nH+]ccn3C[C@@H]2c2ccccc2)n1 ZINC000257247261 293626753 /nfs/dbraw/zinc/62/67/53/293626753.db2.gz IYEDNLBBTPWQPT-QGZVFWFLSA-N 1 2 305.385 2.739 1 0 DFAFLO COc1ccc(-c2cc(-c3cccc(C(N)=O)c3)c[nH+]c2N)cn1 ZINC000095576522 185380868 /nfs/dbraw/zinc/38/08/68/185380868.db2.gz HLTIWYKJJFPFQY-UHFFFAOYSA-N 1 2 320.352 2.500 1 0 DFAFLO CC(C)CC(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180840 182352825 /nfs/dbraw/zinc/35/28/25/182352825.db2.gz PDKRAWNBODSPNG-XJKSGUPXSA-N 1 2 310.463 2.672 3 0 DFAFLO CCC(C)(C)n1nnnc1[C@@H](c1ccccn1)[NH+]1CCCCC1 ZINC000059785209 282038907 /nfs/dbraw/zinc/03/89/07/282038907.db2.gz JPKYVWIOAUHMDB-OAHLLOKOSA-N 1 2 314.437 2.789 3 0 DFAFLO c1coc(-c2nc(C[NH+]3CCN(c4ccccn4)CC3)co2)c1 ZINC000072186574 191073500 /nfs/dbraw/zinc/07/35/00/191073500.db2.gz WGWPEZJWNNFLNB-UHFFFAOYSA-N 1 2 310.357 2.652 1 0 DFAFLO CCc1cc(NCCO)nc(-c2ccc(Br)cc2)[nH+]1 ZINC000073311585 191303479 /nfs/dbraw/zinc/30/34/79/191303479.db2.gz AUHWOXORHMSFJY-UHFFFAOYSA-N 1 2 322.206 2.873 1 0 DFAFLO C[N@@H+]1CC[C@]2(CCCCC2=O)[C@]12c1cc(Cl)ccc1NC2=O ZINC000195376025 201385737 /nfs/dbraw/zinc/38/57/37/201385737.db2.gz IZTBFQJYDHFGLO-DLBZAZTESA-N 1 2 318.804 2.952 1 0 DFAFLO C[N@H+]1CC[C@]2(CCCCC2=O)[C@]12c1cc(Cl)ccc1NC2=O ZINC000195376025 201385739 /nfs/dbraw/zinc/38/57/39/201385739.db2.gz IZTBFQJYDHFGLO-DLBZAZTESA-N 1 2 318.804 2.952 1 0 DFAFLO CC[C@@H]1C(=O)[n+]2ccsc2N(Cc2ccc(Cl)cc2)C1=O ZINC000040646311 183113090 /nfs/dbraw/zinc/11/30/90/183113090.db2.gz ZCODZCCHEGPLFA-GFCCVEGCSA-N 1 2 321.809 2.822 1 0 DFAFLO Cc1nccc2c3ccc(OCC[NH+]4CCOCC4)cc3[nH]c21 ZINC000066099619 184389034 /nfs/dbraw/zinc/38/90/34/184389034.db2.gz MBGMYVAWVYFDAC-UHFFFAOYSA-N 1 2 311.385 2.736 1 0 DFAFLO COc1cc(-c2nc(Cn3cc[nH+]c3)co2)cc(OC)c1OC ZINC000072183076 191071799 /nfs/dbraw/zinc/07/17/99/191071799.db2.gz QJXXUAJQDOBTNY-UHFFFAOYSA-N 1 2 315.329 2.612 1 0 DFAFLO Cc1csc2cc(C(=O)NCCCn3cc[nH+]c3)cnc12 ZINC000072322995 191122114 /nfs/dbraw/zinc/12/21/14/191122114.db2.gz BKKIPIAQOJEJAI-UHFFFAOYSA-N 1 2 300.387 2.621 2 0 DFAFLO Cc1csc(-c2[nH]c(N)[nH+]c2-c2ccc3c(c2)OCO3)n1 ZINC000073389774 191311389 /nfs/dbraw/zinc/31/13/89/191311389.db2.gz VYIPRPUNIQBGCD-UHFFFAOYSA-N 1 2 300.343 2.820 1 0 DFAFLO CC(C)CC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180844 182352867 /nfs/dbraw/zinc/35/28/67/182352867.db2.gz PDKRAWNBODSPNG-CZUORRHYSA-N 1 2 310.463 2.672 3 0 DFAFLO CC[C@H]1C(=O)[n+]2ccsc2N(Cc2ccccc2Cl)C1=O ZINC000040554780 183101826 /nfs/dbraw/zinc/10/18/26/183101826.db2.gz ZFBAAMSSNJYXGS-NSHDSACASA-N 1 2 321.809 2.822 1 0 DFAFLO CCC1C(=O)[n+]2ccsc2N(Cc2ccccc2Cl)C1=O ZINC000040554780 183101828 /nfs/dbraw/zinc/10/18/28/183101828.db2.gz ZFBAAMSSNJYXGS-NSHDSACASA-N 1 2 321.809 2.822 1 0 DFAFLO COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@@H+]1Cc1ccc(Cl)cc1 ZINC000059722010 184139991 /nfs/dbraw/zinc/13/99/91/184139991.db2.gz XGBUDELNFLLPIY-BVUBDWEXSA-N 1 2 323.820 2.617 3 0 DFAFLO COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2[N@H+]1Cc1ccc(Cl)cc1 ZINC000059722010 184139992 /nfs/dbraw/zinc/13/99/92/184139992.db2.gz XGBUDELNFLLPIY-BVUBDWEXSA-N 1 2 323.820 2.617 3 0 DFAFLO O=C1C[NH2+]CCN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095750936 296339793 /nfs/dbraw/zinc/33/97/93/296339793.db2.gz XJSUJVDJHKVJIH-UHFFFAOYSA-N 1 2 312.213 2.660 2 0 DFAFLO Cc1noc(C)c1-c1cncc([C@@H]2CCCN2Cc2[nH]cc[nH+]2)n1 ZINC000257247358 279247112 /nfs/dbraw/zinc/24/71/12/279247112.db2.gz IYQKSVFDIIUJJA-HNNXBMFYSA-N 1 2 324.388 2.809 1 0 DFAFLO COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)c[nH+]c2N)cn1 ZINC000095578112 185380723 /nfs/dbraw/zinc/38/07/23/185380723.db2.gz VNASXZBCMQENRS-UHFFFAOYSA-N 1 2 320.352 2.500 1 0 DFAFLO CC[C@@H]1C(=O)[n+]2ccsc2N(Cc2ccccc2Cl)C1=O ZINC000040554778 183101484 /nfs/dbraw/zinc/10/14/84/183101484.db2.gz ZFBAAMSSNJYXGS-LLVKDONJSA-N 1 2 321.809 2.822 1 0 DFAFLO CCC1C(=O)[n+]2ccsc2N(Cc2ccccc2Cl)C1=O ZINC000040554778 183101487 /nfs/dbraw/zinc/10/14/87/183101487.db2.gz ZFBAAMSSNJYXGS-LLVKDONJSA-N 1 2 321.809 2.822 1 0 DFAFLO CSc1ccc([C@@H]2[C@H]3C(=NN2C(C)=O)C2CC[NH+]3CC2)cc1 ZINC000020438092 182218204 /nfs/dbraw/zinc/21/82/04/182218204.db2.gz ONBXBWPRHNZNJM-IAGOWNOFSA-N 1 2 315.442 2.762 1 0 DFAFLO CCC[N@@H+]1CCCC[C@]1(C)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040980913 183154718 /nfs/dbraw/zinc/15/47/18/183154718.db2.gz TUJCKTUZCVMCML-QGZVFWFLSA-N 1 2 300.406 2.773 1 0 DFAFLO CCC[N@H+]1CCCC[C@]1(C)c1nc2cccc(C(N)=O)c2[nH]1 ZINC000040980913 183154720 /nfs/dbraw/zinc/15/47/20/183154720.db2.gz TUJCKTUZCVMCML-QGZVFWFLSA-N 1 2 300.406 2.773 1 0 DFAFLO c1cn(-c2ccc(N3CCC(Oc4ccccc4)CC3)nn2)c[nH+]1 ZINC000045349482 134742179 /nfs/dbraw/zinc/74/21/79/134742179.db2.gz LIYFZZZVGPYDSR-UHFFFAOYSA-N 1 2 321.384 2.710 1 0 DFAFLO Cc1ncnc(-n2c3ccccc3[nH+]c2Nc2cccc(O)c2)n1 ZINC000095554029 185379130 /nfs/dbraw/zinc/37/91/30/185379130.db2.gz HQPMEVMEMPHSDM-UHFFFAOYSA-N 1 2 318.340 2.968 1 0 DFAFLO C[NH+]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000006734508 181379930 /nfs/dbraw/zinc/37/99/30/181379930.db2.gz FTDIEBSIUGZEPF-UHFFFAOYSA-N 1 2 304.777 2.988 1 0 DFAFLO Cn1cccc1C[N@@H+]1C[C@@H]2C[C@H]1C(=O)N2c1cccc(Cl)c1 ZINC000020271116 182201962 /nfs/dbraw/zinc/20/19/62/182201962.db2.gz TVWNCOOHUDBJAI-HOTGVXAUSA-N 1 2 315.804 2.668 2 0 DFAFLO Cn1cccc1C[N@H+]1C[C@@H]2C[C@H]1C(=O)N2c1cccc(Cl)c1 ZINC000020271116 182201964 /nfs/dbraw/zinc/20/19/64/182201964.db2.gz TVWNCOOHUDBJAI-HOTGVXAUSA-N 1 2 315.804 2.668 2 0 DFAFLO CCNc1nc2c(cnn2C)c(NCCc2cccs2)[nH+]1 ZINC000021637428 182281256 /nfs/dbraw/zinc/28/12/56/182281256.db2.gz PXOZIGAZJMPYFG-UHFFFAOYSA-N 1 2 302.407 2.511 2 0 DFAFLO CC(C)C[C@H]1n2c[nH+]cc2CN(Cc2ccccc2)S1(=O)=O ZINC000062224216 184223765 /nfs/dbraw/zinc/22/37/65/184223765.db2.gz ITUKYMGUUJBALP-INIZCTEOSA-N 1 2 319.430 2.773 1 0 DFAFLO O=C1CCc2cc([C@H](c3ccco3)n3cc[nH+]c3)cc3c2N1CC3 ZINC000095552121 185379414 /nfs/dbraw/zinc/37/94/14/185379414.db2.gz UGLUNZHVLDUSQJ-LJQANCHMSA-N 1 2 319.364 2.949 1 0 DFAFLO CNc1cccc([C@@H]2CCCN(C(=O)c3cscn3)C2)[nH+]1 ZINC000072364171 191132790 /nfs/dbraw/zinc/13/27/90/191132790.db2.gz XEVXUOREZPZRNV-LLVKDONJSA-N 1 2 302.403 2.600 1 0 DFAFLO Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000003955752 181058789 /nfs/dbraw/zinc/05/87/89/181058789.db2.gz PZSYNZXXLDDADL-IBGZPJMESA-N 1 2 324.428 2.553 1 0 DFAFLO CCCc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccccc2)[nH+]1 ZINC000001350968 134443899 /nfs/dbraw/zinc/44/38/99/134443899.db2.gz JUPNSSPHDMCSGV-UHFFFAOYSA-N 1 2 324.428 2.798 3 0 DFAFLO Cc1cc(Nc2ccc(Cl)cc2)n2nc(C[NH+](C)C)nc2n1 ZINC000073387088 191311347 /nfs/dbraw/zinc/31/13/47/191311347.db2.gz NULAEKAANOVAEI-UHFFFAOYSA-N 1 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HAFXQAFRUGUSLI-CVEARBPZSA-N 1 2 303.793 2.693 1 0 DFAFLO CC[NH2+]CCC(=O)N1c2ccccc2NC(=O)c2ccccc21 ZINC000026749085 182452588 /nfs/dbraw/zinc/45/25/88/182452588.db2.gz UUFCGPDMLBUHCQ-UHFFFAOYSA-N 1 2 309.369 2.917 1 0 DFAFLO Cc1cccc2nc(-c3cccnc3-n3cc[nH+]c3)oc(=O)c12 ZINC000042965220 183324560 /nfs/dbraw/zinc/32/45/60/183324560.db2.gz WIPBFLKTVQUYGG-UHFFFAOYSA-N 1 2 304.309 2.744 1 0 DFAFLO OC/C=C/c1cc(N2CCOCC2)c2cc(Cl)ccc2[nH+]1 ZINC000096935455 185392704 /nfs/dbraw/zinc/39/27/04/185392704.db2.gz QRPVRCZKWOVXBP-OWOJBTEDSA-N 1 2 304.777 2.730 1 0 DFAFLO OC/C=C/c1cc(N2CCOCC2)c2cc(Cl)c(F)cc2[nH+]1 ZINC000096935463 185392768 /nfs/dbraw/zinc/39/27/68/185392768.db2.gz UGFFAGRJSSPGRE-OWOJBTEDSA-N 1 2 322.767 2.869 1 0 DFAFLO CC(C)CC(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180850 182352977 /nfs/dbraw/zinc/35/29/77/182352977.db2.gz PDKRAWNBODSPNG-CJNGLKHVSA-N 1 2 310.463 2.672 3 0 DFAFLO O=C1C=C(C(F)(F)F)[C@@H]2C=CC([NH2+]Cc3ccccc3)=C[C@H]2N1 ZINC000101426603 193813710 /nfs/dbraw/zinc/81/37/10/193813710.db2.gz RHRWBOZSGIWRAX-DZGCQCFKSA-N 1 2 320.314 2.833 1 0 DFAFLO C[C@H]1CC[C@H](C(=O)N2CCN(c3cccc[nH+]3)C[C@H]2C)CC1 ZINC000101685452 193835226 /nfs/dbraw/zinc/83/52/26/193835226.db2.gz GDNKWYGZPSRVTP-OAGGEKHMSA-N 1 2 301.434 2.945 1 0 DFAFLO Cc1cccc(C)c1NC(=O)[C@@H]1CN(Cc2ccccc2)CC[NH2+]1 ZINC000040847101 183140651 /nfs/dbraw/zinc/14/06/51/183140651.db2.gz FUGOUXNOEAVPOM-SFHVURJKSA-N 1 2 323.440 2.716 1 0 DFAFLO Cc1[nH+]c([C@@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)c2sccn12 ZINC000019240731 182111969 /nfs/dbraw/zinc/11/19/69/182111969.db2.gz QKPQOXMYMPRFQK-OLZOCXBDSA-N 1 2 319.430 2.589 2 0 DFAFLO CC(C)[N@H+](C)Cc1noc2c1CN(C(=O)c1ccsc1)CC2 ZINC000096259727 279384769 /nfs/dbraw/zinc/38/47/69/279384769.db2.gz QEGPPGWALUQCBV-UHFFFAOYSA-N 1 2 319.430 2.775 1 0 DFAFLO CC(C)[N@@H+](C)Cc1noc2c1CN(C(=O)c1ccsc1)CC2 ZINC000096259727 279384772 /nfs/dbraw/zinc/38/47/72/279384772.db2.gz QEGPPGWALUQCBV-UHFFFAOYSA-N 1 2 319.430 2.775 1 0 DFAFLO COCC[N@@H+]1CCC[C@@H]1c1nccnc1Nc1nc(C)cs1 ZINC000072384646 191143679 /nfs/dbraw/zinc/14/36/79/191143679.db2.gz PIMMCNOPNHAAKB-GFCCVEGCSA-N 1 2 319.434 2.768 1 0 DFAFLO COCC[N@H+]1CCC[C@@H]1c1nccnc1Nc1nc(C)cs1 ZINC000072384646 191143681 /nfs/dbraw/zinc/14/36/81/191143681.db2.gz PIMMCNOPNHAAKB-GFCCVEGCSA-N 1 2 319.434 2.768 1 0 DFAFLO Cc1noc(C)c1-c1cncc([C@@H]2CCC[N@@H+]2Cc2cc[nH]n2)n1 ZINC000257335991 203057667 /nfs/dbraw/zinc/05/76/67/203057667.db2.gz YMRSACWINGSORB-INIZCTEOSA-N 1 2 324.388 2.809 1 0 DFAFLO Cc1noc(C)c1-c1cncc([C@@H]2CCC[N@H+]2Cc2cc[nH]n2)n1 ZINC000257335991 203057670 /nfs/dbraw/zinc/05/76/70/203057670.db2.gz YMRSACWINGSORB-INIZCTEOSA-N 1 2 324.388 2.809 1 0 DFAFLO Cc1[nH+]c([C@H]2CCCN(C(=O)[C@H]3CCCO3)C2)c2sccn12 ZINC000019240734 182111796 /nfs/dbraw/zinc/11/17/96/182111796.db2.gz QKPQOXMYMPRFQK-QWHCGFSZSA-N 1 2 319.430 2.589 2 0 DFAFLO O=C1CC[C@]2(CCC[N@H+](Cc3nccs3)C2)N1CC1CC1 ZINC000096071194 296331501 /nfs/dbraw/zinc/33/15/01/296331501.db2.gz KRVRUYQCGDLSAC-INIZCTEOSA-N 1 2 305.447 2.510 1 0 DFAFLO O=C1CC[C@]2(CCC[N@@H+](Cc3nccs3)C2)N1CC1CC1 ZINC000096071194 296331503 /nfs/dbraw/zinc/33/15/03/296331503.db2.gz KRVRUYQCGDLSAC-INIZCTEOSA-N 1 2 305.447 2.510 1 0 DFAFLO Nc1nc2cc3c(cc2s1)CC[N@H+](Cc1cscn1)CC3 ZINC000095584294 185381589 /nfs/dbraw/zinc/38/15/89/185381589.db2.gz KFUGNQAXLKYRFD-UHFFFAOYSA-N 1 2 316.455 2.936 1 0 DFAFLO Nc1nc2cc3c(cc2s1)CC[N@@H+](Cc1cscn1)CC3 ZINC000095584294 185381590 /nfs/dbraw/zinc/38/15/90/185381590.db2.gz KFUGNQAXLKYRFD-UHFFFAOYSA-N 1 2 316.455 2.936 1 0 DFAFLO C[C@H](NC(=O)C(C)(C)C)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180837 182352633 /nfs/dbraw/zinc/35/26/33/182352633.db2.gz CUWYYTZWBWMQCD-JSGCOSHPSA-N 1 2 310.463 2.672 3 0 DFAFLO CCN(Cc1ccncc1)[C@H]1CCC[N@H+](Cc2ccncc2)C1 ZINC000039413469 183017826 /nfs/dbraw/zinc/01/78/26/183017826.db2.gz JDXDCPBJXMCYMR-IBGZPJMESA-N 1 2 310.445 2.963 1 0 DFAFLO CCN(Cc1ccncc1)[C@H]1CCC[N@@H+](Cc2ccncc2)C1 ZINC000039413469 183017827 /nfs/dbraw/zinc/01/78/27/183017827.db2.gz JDXDCPBJXMCYMR-IBGZPJMESA-N 1 2 310.445 2.963 1 0 DFAFLO c1ccc2[nH]c(-c3ccccc3OCC[NH+]3CCOCC3)nc2c1 ZINC000043019624 183328868 /nfs/dbraw/zinc/32/88/68/183328868.db2.gz QJBPLCPSNOLYGG-UHFFFAOYSA-N 1 2 323.396 2.941 1 0 DFAFLO COc1ccc([C@H](O)[C@@H]2[NH2+]C=Cc3cc4c(cc32)OCO4)cc1 ZINC000014589428 560222593 /nfs/dbraw/zinc/22/25/93/560222593.db2.gz WGVFEYQMUJAWIJ-MSOLQXFVSA-N 1 2 311.337 2.773 1 0 biogenic,in-vitro DFAFLO NC(=O)c1cccc2[nH]c(-c3ccc(-c4[nH]cc[nH+]4)cc3)nc21 ZINC000045245432 581100461 /nfs/dbraw/zinc/10/04/61/581100461.db2.gz TZFGFYOHWMJQCL-UHFFFAOYSA-N 1 2 303.325 2.719 1 0 DFAFLO COCC[NH+](CCOC)Cc1coc(-c2cccc(C)c2)n1 ZINC000072181320 191072517 /nfs/dbraw/zinc/07/25/17/191072517.db2.gz HVOYMZXQKMHTFT-UHFFFAOYSA-N 1 2 304.390 2.745 1 0 DFAFLO Cc1cc(Nc2cccc(Cl)c2)n2nc(C[NH+](C)C)nc2n1 ZINC000073314728 191303994 /nfs/dbraw/zinc/30/39/94/191303994.db2.gz LFTCXJMYMJRJEM-UHFFFAOYSA-N 1 2 316.796 2.891 1 0 DFAFLO CCS(=O)(=O)Nc1cccc2c1CCC[C@@H]2c1c[nH]c[nH+]1 ZINC000013580147 181863906 /nfs/dbraw/zinc/86/39/06/181863906.db2.gz DWUSTUPZNLOYSI-ZDUSSCGKSA-N 1 2 305.403 2.640 1 0 DFAFLO C[NH+]1CCN([C@H]2CC(=O)c3c(Cl)sc(Cl)c32)CC1 ZINC000019361127 182118800 /nfs/dbraw/zinc/11/88/00/182118800.db2.gz SAMZNQQDWNOPLZ-ZETCQYMHSA-N 1 2 305.230 2.930 1 0 DFAFLO Oc1ccc(F)cc1-c1nc2ccccc2c(N[C@H]2CC[NH2+]C2)n1 ZINC000059275974 184136202 /nfs/dbraw/zinc/13/62/02/184136202.db2.gz WPJHAIHBCDUZSC-LBPRGKRZSA-N 1 2 324.359 2.915 1 0 DFAFLO CC(=O)N1N=C2[C@H]([C@@H]1c1ccc(Cl)cc1)[NH+]1CCC2CC1 ZINC000020437803 182218230 /nfs/dbraw/zinc/21/82/30/182218230.db2.gz HAFXQAFRUGUSLI-JKSUJKDBSA-N 1 2 303.793 2.693 1 0 DFAFLO COc1ccc(NC(=O)CCCCn2cc[nH+]c2)cc1OC ZINC000021993557 182302484 /nfs/dbraw/zinc/30/24/84/182302484.db2.gz DYQJYKLLIYQURX-UHFFFAOYSA-N 1 2 303.362 2.709 2 0 DFAFLO COc1ccc(-c2c[nH+]c(N)c(-c3ccc(OC)nc3)c2)cn1 ZINC000021987507 182302068 /nfs/dbraw/zinc/30/20/68/182302068.db2.gz ADECQYTURGAKRL-UHFFFAOYSA-N 1 2 308.341 2.805 2 0 DFAFLO C[C@@H](NC(=O)C(C)(C)C)[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000023180833 182352515 /nfs/dbraw/zinc/35/25/15/182352515.db2.gz CUWYYTZWBWMQCD-OCCSQVGLSA-N 1 2 310.463 2.672 3 0 DFAFLO COc1ccc([C@@H]([NH3+])c2csc(Nc3ncccn3)n2)cc1 ZINC000061903856 184194174 /nfs/dbraw/zinc/19/41/74/184194174.db2.gz YOVNZHJFQUUKET-CYBMUJFWSA-N 1 2 313.386 2.733 3 0 DFAFLO CC(C)n1nc(-c2ccc3nccnc3c2)c2c1nc[nH+]c2N ZINC000064504030 184298549 /nfs/dbraw/zinc/29/85/49/184298549.db2.gz AGEIBLLCZVGHLI-UHFFFAOYSA-N 1 2 305.345 2.600 1 0 DFAFLO Cc1[nH+]c([C@@H]2CCCN(C(=O)[C@H]3CCCO3)C2)c2sccn12 ZINC000019240733 182112038 /nfs/dbraw/zinc/11/20/38/182112038.db2.gz QKPQOXMYMPRFQK-CHWSQXEVSA-N 1 2 319.430 2.589 2 0 DFAFLO CC(C)CC[N@@H+]1CCc2nc3cc(C4CC4)[nH]n3c(=O)c2C1 ZINC000019446931 182123972 /nfs/dbraw/zinc/12/39/72/182123972.db2.gz BVBUKQQNHVUFOW-UHFFFAOYSA-N 1 2 300.406 2.717 2 0 DFAFLO CC(C)CC[N@H+]1CCc2nc3cc(C4CC4)[nH]n3c(=O)c2C1 ZINC000019446931 182123974 /nfs/dbraw/zinc/12/39/74/182123974.db2.gz BVBUKQQNHVUFOW-UHFFFAOYSA-N 1 2 300.406 2.717 2 0 DFAFLO CC[C@H]1CN(Cc2c[nH+]c(C)[nH]2)Cc2cc(OC)ccc2O1 ZINC000019939676 182167776 /nfs/dbraw/zinc/16/77/76/182167776.db2.gz VVLDTHBMWKDKPA-HNNXBMFYSA-N 1 2 301.390 2.900 2 0 DFAFLO CC[C@H]1CN(Cc2c[nH]c(C)[nH+]2)Cc2cc(OC)ccc2O1 ZINC000019939676 182167777 /nfs/dbraw/zinc/16/77/77/182167777.db2.gz VVLDTHBMWKDKPA-HNNXBMFYSA-N 1 2 301.390 2.900 2 0 DFAFLO O=C1CCc2cc([C@@H](c3ccco3)n3cc[nH+]c3)cc3c2N1CC3 ZINC000095552122 185379163 /nfs/dbraw/zinc/37/91/63/185379163.db2.gz UGLUNZHVLDUSQJ-IBGZPJMESA-N 1 2 319.364 2.949 1 0 DFAFLO COc1ccccc1C[N@H+](C)Cc1ccnc([C@H]2CCCO2)n1 ZINC000257337676 203060751 /nfs/dbraw/zinc/06/07/51/203060751.db2.gz YTXATGHNRMJUPP-QGZVFWFLSA-N 1 2 313.401 2.969 1 0 DFAFLO COc1ccccc1C[N@@H+](C)Cc1ccnc([C@H]2CCCO2)n1 ZINC000257337676 203060754 /nfs/dbraw/zinc/06/07/54/203060754.db2.gz YTXATGHNRMJUPP-QGZVFWFLSA-N 1 2 313.401 2.969 1 0 DFAFLO CC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c1nc[nH+]c2N ZINC000064503750 184298565 /nfs/dbraw/zinc/29/85/65/184298565.db2.gz CNWAVQYSQHXMCH-UHFFFAOYSA-N 1 2 317.299 2.747 1 0 DFAFLO O=C(c1ccco1)N1CCC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000003955760 181058956 /nfs/dbraw/zinc/05/89/56/181058956.db2.gz VBRVUUDRFWQLLF-SFHVURJKSA-N 1 2 311.385 2.807 1 0 DFAFLO Cc1[nH+]c([C@H]2CCCN(C(=O)[C@@H]3CCCO3)C2)c2sccn12 ZINC000019240732 182111416 /nfs/dbraw/zinc/11/14/16/182111416.db2.gz QKPQOXMYMPRFQK-STQMWFEESA-N 1 2 319.430 2.589 2 0 DFAFLO Oc1c2nc3ccc(F)cc3c-2ncn1CCCn1cc[nH+]c1 ZINC000101958133 193852017 /nfs/dbraw/zinc/85/20/17/193852017.db2.gz NFHQOYCFXUNWHS-UHFFFAOYSA-N 1 2 311.320 2.668 1 0 DFAFLO Cc1cccc(C)c1NC(=O)[C@H]1CN(Cc2ccccc2)CC[NH2+]1 ZINC000040847103 183140879 /nfs/dbraw/zinc/14/08/79/183140879.db2.gz FUGOUXNOEAVPOM-GOSISDBHSA-N 1 2 323.440 2.716 1 0 DFAFLO COc1ccc([C@H]([NH3+])c2csc(Nc3ncccn3)n2)cc1 ZINC000061903855 184193949 /nfs/dbraw/zinc/19/39/49/184193949.db2.gz YOVNZHJFQUUKET-ZDUSSCGKSA-N 1 2 313.386 2.733 3 0 DFAFLO Cc1ccc(S(=O)(=O)n2c(N)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000061947374 184197737 /nfs/dbraw/zinc/19/77/37/184197737.db2.gz XLIIDMLPBLNVLH-UHFFFAOYSA-N 1 2 315.398 2.781 3 0 DFAFLO COc1cc2cc3c(nc2cc1OC)OCC[N@H+](CC1CC1)C3 ZINC000072392466 286261755 /nfs/dbraw/zinc/26/17/55/286261755.db2.gz HXQILVMKXUCGLI-UHFFFAOYSA-N 1 2 314.385 2.856 1 0 DFAFLO COc1cc2cc3c(nc2cc1OC)OCC[N@@H+](CC1CC1)C3 ZINC000072392466 286261757 /nfs/dbraw/zinc/26/17/57/286261757.db2.gz HXQILVMKXUCGLI-UHFFFAOYSA-N 1 2 314.385 2.856 1 0 DFAFLO C[N@@H+]1CCc2ccc(O)c3c2[C@@H]1Cc1cc2c(cc1O3)OCO2 ZINC000030726870 560090768 /nfs/dbraw/zinc/09/07/68/560090768.db2.gz RUNKBNVIYGVBMW-LBPRGKRZSA-N 1 2 311.337 2.998 1 0 biogenic,in-vitro DFAFLO O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000003955868 181058445 /nfs/dbraw/zinc/05/84/45/181058445.db2.gz YIKSKSKJSPXAKN-IBGZPJMESA-N 1 2 322.412 2.609 1 0 DFAFLO CCOC(=O)[C@]1(C(C)=O)CC[C@H]([NH2+]c2ccc(OC)cc2)C1 ZINC000021987395 182302207 /nfs/dbraw/zinc/30/22/07/182302207.db2.gz NSNYVGZGALALCA-WMLDXEAASA-N 1 2 305.374 2.798 2 0 DFAFLO C[N@@H+]1CC[C@@]2(CCCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000058541743 184121979 /nfs/dbraw/zinc/12/19/79/184121979.db2.gz ZGCQQNOSHCIHEN-HZPDHXFCSA-N 1 2 304.777 2.562 1 0 DFAFLO C[N@H+]1CC[C@@]2(CCCC2=O)[C@@]12C(=O)Nc1ccc(Cl)cc12 ZINC000058541743 184121981 /nfs/dbraw/zinc/12/19/81/184121981.db2.gz ZGCQQNOSHCIHEN-HZPDHXFCSA-N 1 2 304.777 2.562 1 0 DFAFLO C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)[NH+]1CCCCC1 ZINC000095573923 185380373 /nfs/dbraw/zinc/38/03/73/185380373.db2.gz BMFWLUBVCWJSQR-GFCCVEGCSA-N 1 2 315.421 2.782 1 0 DFAFLO CCOc1ccccc1-c1nc(C[N@H+](C)CC(OC)OC)co1 ZINC000072184119 191071848 /nfs/dbraw/zinc/07/18/48/191071848.db2.gz JAQSGDJVQLUFAL-UHFFFAOYSA-N 1 2 320.389 2.791 1 0 DFAFLO CCOc1ccccc1-c1nc(C[N@@H+](C)CC(OC)OC)co1 ZINC000072184119 191071851 /nfs/dbraw/zinc/07/18/51/191071851.db2.gz JAQSGDJVQLUFAL-UHFFFAOYSA-N 1 2 320.389 2.791 1 0 DFAFLO Nc1nc(N)c2c([nH+]1)CCN(Cc1c(Cl)cccc1Cl)C2 ZINC000144126163 186034968 /nfs/dbraw/zinc/03/49/68/186034968.db2.gz UPGXDZFKZRXZEO-UHFFFAOYSA-N 1 2 324.215 2.506 1 0 DFAFLO CCC(=CC[N@@H+]1Cc2c3c(cnc2C)[nH]c(=O)n3C[C@H]1C)CC ZINC000005836882 181288376 /nfs/dbraw/zinc/28/83/76/181288376.db2.gz PSMFJKOTMICIEL-GFCCVEGCSA-N 1 2 314.433 2.984 1 0 DFAFLO CCC(=CC[N@H+]1Cc2c3c(cnc2C)[nH]c(=O)n3C[C@H]1C)CC ZINC000005836882 181288377 /nfs/dbraw/zinc/28/83/77/181288377.db2.gz PSMFJKOTMICIEL-GFCCVEGCSA-N 1 2 314.433 2.984 1 0 DFAFLO O=C(NCc1ccco1)C1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000006739426 181380620 /nfs/dbraw/zinc/38/06/20/181380620.db2.gz YFLDUBSLEQYLPU-UHFFFAOYSA-N 1 2 324.384 2.689 1 0 DFAFLO Cc1cccn2cc(-c3ccc(C)c(NS(C)(=O)=O)c3)[nH+]c12 ZINC000021173415 182268254 /nfs/dbraw/zinc/26/82/54/182268254.db2.gz OQUHPXBEDUJQJI-UHFFFAOYSA-N 1 2 315.398 2.990 2 0 DFAFLO CC[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@@H+]1C(C)C ZINC000040974346 183153760 /nfs/dbraw/zinc/15/37/60/183153760.db2.gz XHKSZQPKWNRLCP-KRWDZBQOSA-N 1 2 300.406 2.771 1 0 DFAFLO CC[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCC[N@H+]1C(C)C ZINC000040974346 183153762 /nfs/dbraw/zinc/15/37/62/183153762.db2.gz XHKSZQPKWNRLCP-KRWDZBQOSA-N 1 2 300.406 2.771 1 0 DFAFLO CC(C)C[C@@H]1n2c[nH+]cc2CN(Cc2ccccc2)S1(=O)=O ZINC000058512194 184120889 /nfs/dbraw/zinc/12/08/89/184120889.db2.gz ITUKYMGUUJBALP-MRXNPFEDSA-N 1 2 319.430 2.773 1 0 DFAFLO