smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2 ZINC000006758986 132314979 /nfs/dbraw/zinc/31/49/79/132314979.db2.gz APFGWINQLKABMK-UHFFFAOYSA-N 1 2 411.550 1.621 50 30 HDEALO C=CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945423 518880403 /nfs/dbraw/zinc/88/04/03/518880403.db2.gz ZYPPTWZOMCLTDG-GOSISDBHSA-N 1 2 400.454 1.700 50 30 HDEALO N#CCCN(C(=O)C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1)c1ccccc1 ZINC000012979531 558492973 /nfs/dbraw/zinc/49/29/73/558492973.db2.gz URVVXJGGXPKNJU-UHFFFAOYSA-N 1 2 416.489 1.731 50 30 HDEALO CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000048566975 568443296 /nfs/dbraw/zinc/44/32/96/568443296.db2.gz INQHOSAVHJNSAD-HXUWFJFHSA-N 1 2 418.563 1.654 50 30 HDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccncc1)c1ccncc1 ZINC000020219569 568594977 /nfs/dbraw/zinc/59/49/77/568594977.db2.gz BLRBJMFDQNSQRG-IBGZPJMESA-N 1 2 408.458 1.777 50 30 HDEALO CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O ZINC000012863442 569011953 /nfs/dbraw/zinc/01/19/53/569011953.db2.gz YHPAQIFJDOPEIK-UHFFFAOYSA-N 1 2 423.517 1.703 50 30 HDEALO O=C(NCC#CC[NH+]1CCOCC1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000090590645 569041417 /nfs/dbraw/zinc/04/14/17/569041417.db2.gz WAPSAAHBYAKQGL-HNNXBMFYSA-N 1 2 420.307 1.254 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679723 569126931 /nfs/dbraw/zinc/12/69/31/569126931.db2.gz CVGYUZNEGPYTQI-NHCUHLMSSA-N 1 2 406.498 1.942 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679723 569126932 /nfs/dbraw/zinc/12/69/32/569126932.db2.gz CVGYUZNEGPYTQI-NHCUHLMSSA-N 1 2 406.498 1.942 50 30 HDEALO Cn1cc(CC[NH+]2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2cccnc21 ZINC000065164786 569189386 /nfs/dbraw/zinc/18/93/86/569189386.db2.gz VVSUCUIQEHLZQD-UHFFFAOYSA-N 1 2 409.515 1.994 50 30 HDEALO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CC[NH+](CCOCCO)CC4)[C@H]3C[C@@H]12 ZINC000253487049 569381842 /nfs/dbraw/zinc/38/18/42/569381842.db2.gz DCMSSKJGUVGMJI-UNRHHUQTSA-N 1 2 406.567 1.927 50 30 HDEALO C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3cccc(F)c3)C2C(=O)OCC)CC1 ZINC000067287286 571064946 /nfs/dbraw/zinc/06/49/46/571064946.db2.gz RUNOYUHBKJLBAG-IBGZPJMESA-N 1 2 402.470 1.800 50 30 HDEALO C=CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056945981 518881402 /nfs/dbraw/zinc/88/14/02/518881402.db2.gz GNJSZBSZDDPDGC-LJQANCHMSA-N 1 2 412.490 1.570 50 30 HDEALO C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056945978 518881436 /nfs/dbraw/zinc/88/14/36/518881436.db2.gz GNJSZBSZDDPDGC-IBGZPJMESA-N 1 2 412.490 1.570 50 30 HDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1)c1ccncc1 ZINC000020219568 527671219 /nfs/dbraw/zinc/67/12/19/527671219.db2.gz BLRBJMFDQNSQRG-LJQANCHMSA-N 1 2 408.458 1.777 50 30 HDEALO CN(CC(=O)ONC(=[NH2+])c1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006574669 557708647 /nfs/dbraw/zinc/70/86/47/557708647.db2.gz XXMHSJSCGWLLJU-UHFFFAOYSA-N 1 2 417.274 1.873 50 30 HDEALO Cc1cc(C)nc(NC(NCCc2c[nH+]c[nH]2)=[NH+]C(=S)[N-]C[C@H]2CCCO2)n1 ZINC000018054433 558830251 /nfs/dbraw/zinc/83/02/51/558830251.db2.gz UNJLGHATDSOMRQ-OAHLLOKOSA-N 1 2 402.528 1.470 50 30 HDEALO Cc1cc(C)nc(NC(NCCc2c[nH]c[nH+]2)=[NH+]C(=S)[N-]C[C@H]2CCCO2)n1 ZINC000018054433 558830253 /nfs/dbraw/zinc/83/02/53/558830253.db2.gz UNJLGHATDSOMRQ-OAHLLOKOSA-N 1 2 402.528 1.470 50 30 HDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)cc1 ZINC000023108156 559009641 /nfs/dbraw/zinc/00/96/41/559009641.db2.gz IDESVOPQDSADFY-UHFFFAOYSA-N 1 2 405.433 1.752 50 30 HDEALO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](CCOCCO)CC4)[C@H]3C[C@@H]12 ZINC000020412677 568605770 /nfs/dbraw/zinc/60/57/70/568605770.db2.gz DCMSSKJGUVGMJI-DLBZZEGUSA-N 1 2 406.567 1.927 50 30 biogenic HDEALO N#C[C@H](c1ccc(Br)cc1)N1CC[NH+](CCN2C(=O)CNC2=O)CC1 ZINC000095454667 568616436 /nfs/dbraw/zinc/61/64/36/568616436.db2.gz QNHRLYMCCHXHPD-OAHLLOKOSA-N 1 2 406.284 1.183 50 30 HDEALO C=CC[NH+]1CCN(C(=O)[C@H]2[C@@H]3C=C[C@@]4(CN(Cc5cccc(OC)c5)C(=O)[C@@H]24)O3)CC1 ZINC000077355275 568923959 /nfs/dbraw/zinc/92/39/59/568923959.db2.gz WNOQJISRGGKWFC-JCUDRXCFSA-N 1 2 423.513 1.307 50 30 HDEALO Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=S)NCC[NH+]1CCOCC1 ZINC000252457347 569286586 /nfs/dbraw/zinc/28/65/86/569286586.db2.gz AUQOEVLGVKVFQN-UHFFFAOYSA-N 1 2 406.943 1.964 50 30 HDEALO C=CCNC(=O)N1CCc2[nH+]c(N3CCC(C)CC3)nc(N3CCOCC3)c2C1 ZINC000037580554 569308165 /nfs/dbraw/zinc/30/81/65/569308165.db2.gz IUGGCHNVDYULKP-UHFFFAOYSA-N 1 2 400.527 1.803 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000034691444 121242934 /nfs/dbraw/zinc/24/29/34/121242934.db2.gz SASKVOJWUAQTHE-VQTJNVASSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000034691444 121242938 /nfs/dbraw/zinc/24/29/38/121242938.db2.gz SASKVOJWUAQTHE-VQTJNVASSA-N 1 2 410.486 1.179 50 30 HDEALO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000032721122 526675930 /nfs/dbraw/zinc/67/59/30/526675930.db2.gz CIPSSWIQBSOCES-FQEVSTJZSA-N 1 2 412.465 1.693 50 30 HDEALO Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000014245740 559161312 /nfs/dbraw/zinc/16/13/12/559161312.db2.gz IWNNYSWSOUWDDX-UHFFFAOYSA-N 1 2 418.505 1.472 50 30 HDEALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O ZINC000023436987 559174318 /nfs/dbraw/zinc/17/43/18/559174318.db2.gz ZBQJQMJXZAZVIT-UZUQRXQVSA-N 1 2 423.517 1.703 50 30 HDEALO CS(=O)(=O)N1CC[NH+](C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000020347434 568599715 /nfs/dbraw/zinc/59/97/15/568599715.db2.gz ZXCFCJMJVUTHFF-MRXNPFEDSA-N 1 2 415.515 1.374 50 30 HDEALO C[C@@H](C(=O)Nc1sccc1C#N)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000095401234 568605053 /nfs/dbraw/zinc/60/50/53/568605053.db2.gz GWXSBPXKCPTLFC-INIZCTEOSA-N 1 2 403.552 1.967 50 30 HDEALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000057352195 568827524 /nfs/dbraw/zinc/82/75/24/568827524.db2.gz FWOCPVFZKFABPI-UHFFFAOYSA-N 1 2 420.510 1.794 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2ccc(F)cc2)C1 ZINC000169681051 569039124 /nfs/dbraw/zinc/03/91/24/569039124.db2.gz QTHOUQQKUFBSPX-WOJBJXKFSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2ccc(F)cc2)C1 ZINC000169681051 569039125 /nfs/dbraw/zinc/03/91/25/569039125.db2.gz QTHOUQQKUFBSPX-WOJBJXKFSA-N 1 2 410.486 1.179 50 30 HDEALO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CC[NH+](CCOCCO)CC4)[C@H]3C[C@H]12 ZINC000253487050 569381789 /nfs/dbraw/zinc/38/17/89/569381789.db2.gz DCMSSKJGUVGMJI-WKHGPKRUSA-N 1 2 406.567 1.927 50 30 HDEALO C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccccc3OC)C2C(=O)OCC)CC1 ZINC000067287620 571065720 /nfs/dbraw/zinc/06/57/20/571065720.db2.gz AURKVOJREAABBD-FQEVSTJZSA-N 1 2 414.506 1.670 50 30 HDEALO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301486 560791221 /nfs/dbraw/zinc/79/12/21/560791221.db2.gz TWZKDOXSDLSSDK-RGEMVIMISA-N 1 2 411.549 1.781 50 30 HDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccccn4)C3)CC2)cc1 ZINC000012545466 568850252 /nfs/dbraw/zinc/85/02/52/568850252.db2.gz PAVLZGNWIHAUAJ-FQEVSTJZSA-N 1 2 403.486 1.646 50 30 HDEALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1 ZINC000058123647 568888990 /nfs/dbraw/zinc/88/89/90/568888990.db2.gz GENCRVSISOVUAD-UHFFFAOYSA-N 1 2 418.519 1.361 50 30 HDEALO CCCC[N@@H+]1CCOC[C@H]1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000170597782 569242258 /nfs/dbraw/zinc/24/22/58/569242258.db2.gz ZVKNIAVHTWIXKC-FQEVSTJZSA-N 1 2 410.522 1.876 50 30 HDEALO CCCC[N@H+]1CCOC[C@H]1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N ZINC000170597782 569242259 /nfs/dbraw/zinc/24/22/59/569242259.db2.gz ZVKNIAVHTWIXKC-FQEVSTJZSA-N 1 2 410.522 1.876 50 30 HDEALO C=CCn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952531 519196066 /nfs/dbraw/zinc/19/60/66/519196066.db2.gz IFEMRMXVDGYSFD-UHFFFAOYSA-N 1 2 414.897 1.585 50 30 HDEALO CCCNC(=O)C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)CC1 ZINC000029848253 519876740 /nfs/dbraw/zinc/87/67/40/519876740.db2.gz LIIRXAIVNSDAKB-HNNXBMFYSA-N 1 2 410.478 1.058 50 30 HDEALO CCCNC(=O)C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)CC1 ZINC000029848246 519876748 /nfs/dbraw/zinc/87/67/48/519876748.db2.gz LIIRXAIVNSDAKB-OAHLLOKOSA-N 1 2 410.478 1.058 50 30 HDEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000004285156 557536037 /nfs/dbraw/zinc/53/60/37/557536037.db2.gz YKQPDNDGZWYORT-YDZHTSKRSA-N 1 2 417.473 1.984 50 30 HDEALO COC(=O)c1sccc1S(=O)(=O)NCC#CC[N@@H+]1CCc2ccccc2C1 ZINC000077197685 571312530 /nfs/dbraw/zinc/31/25/30/571312530.db2.gz RUZCFSIPZMQDSG-UHFFFAOYSA-N 1 2 404.513 1.875 50 30 HDEALO COC(=O)c1sccc1S(=O)(=O)NCC#CC[N@H+]1CCc2ccccc2C1 ZINC000077197685 571312532 /nfs/dbraw/zinc/31/25/32/571312532.db2.gz RUZCFSIPZMQDSG-UHFFFAOYSA-N 1 2 404.513 1.875 50 30 HDEALO C=C(C)Cn1c(N2CC[NH+](Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000055562714 518638391 /nfs/dbraw/zinc/63/83/91/518638391.db2.gz DDPCMVHJWPYNFU-UHFFFAOYSA-N 1 2 412.469 1.461 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156836 518987411 /nfs/dbraw/zinc/98/74/11/518987411.db2.gz BOAHRHGIBZUZDT-AWEZNQCLSA-N 1 2 407.536 1.875 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156836 518987412 /nfs/dbraw/zinc/98/74/12/518987412.db2.gz BOAHRHGIBZUZDT-AWEZNQCLSA-N 1 2 407.536 1.875 50 30 HDEALO C=CCn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952538 519195505 /nfs/dbraw/zinc/19/55/05/519195505.db2.gz NGURRYLTDUVYLU-UHFFFAOYSA-N 1 2 414.897 1.585 50 30 HDEALO COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000019904613 558305627 /nfs/dbraw/zinc/30/56/27/558305627.db2.gz COLABTZCDBUMIO-IBGZPJMESA-N 1 2 404.463 1.711 50 30 HDEALO C[NH+]1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000020024925 558322335 /nfs/dbraw/zinc/32/23/35/558322335.db2.gz RMPULVLSYIHHQO-UHFFFAOYSA-N 1 2 411.483 1.503 50 30 HDEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000102737647 560824640 /nfs/dbraw/zinc/82/46/40/560824640.db2.gz QLNTXUSIZMACOQ-GHNGSUTGSA-N 1 2 414.462 1.764 50 30 HDEALO CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1 ZINC000012421013 568720768 /nfs/dbraw/zinc/72/07/68/568720768.db2.gz OMCRSEKNJAFLHN-UHFFFAOYSA-N 1 2 405.480 1.208 50 30 HDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccncc1)c1ccncc1 ZINC000006549171 569064839 /nfs/dbraw/zinc/06/48/39/569064839.db2.gz WQLHOAPXKMNDIP-LFVOPCPISA-N 1 2 408.458 1.621 50 30 HDEALO C#CCOC[C@H](O)C[N@@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207431 518307837 /nfs/dbraw/zinc/30/78/37/518307837.db2.gz VPAQDZPFCWWAOK-CQSZACIVSA-N 1 2 421.519 1.691 50 30 HDEALO C#CCOC[C@H](O)C[N@H+](CC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207431 518307843 /nfs/dbraw/zinc/30/78/43/518307843.db2.gz VPAQDZPFCWWAOK-CQSZACIVSA-N 1 2 421.519 1.691 50 30 HDEALO C=CCNC(=O)COc1coc(C[NH+]2CCN(c3ccccc3OC)CC2)cc1=O ZINC000056949943 518895633 /nfs/dbraw/zinc/89/56/33/518895633.db2.gz MRLUWDJZEOFECG-UHFFFAOYSA-N 1 2 413.474 1.652 50 30 HDEALO C=CCn1c2ccccc2n(CC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c1=O ZINC000033268707 519264881 /nfs/dbraw/zinc/26/48/81/519264881.db2.gz HVCSYHPRYUGVEA-UHFFFAOYSA-N 1 2 405.458 1.093 50 30 HDEALO N#Cc1ccc(-c2csc(C3=C(N)N(CCC[NH+]4CCOCC4)CC3=O)n2)cc1 ZINC000034769725 526583262 /nfs/dbraw/zinc/58/32/62/526583262.db2.gz RHTZZJKKCPSOEH-UHFFFAOYSA-N 1 2 409.515 1.916 50 30 HDEALO C[N@@H+]1CCc2c(C#N)c(SCCN3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000020648658 568639227 /nfs/dbraw/zinc/63/92/27/568639227.db2.gz GVKLLQCVZAADPU-UHFFFAOYSA-N 1 2 403.552 1.202 50 30 HDEALO C[N@H+]1CCc2c(C#N)c(SCCN3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000020648658 568639231 /nfs/dbraw/zinc/63/92/31/568639231.db2.gz GVKLLQCVZAADPU-UHFFFAOYSA-N 1 2 403.552 1.202 50 30 HDEALO N#CC1(NC(=O)CN2CC[NH+]([C@H]3CCCN(c4ccccc4)C3=O)CC2)CCCC1 ZINC000095999737 568680762 /nfs/dbraw/zinc/68/07/62/568680762.db2.gz XUQFQUWWVQCDFN-FQEVSTJZSA-N 1 2 409.534 1.752 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000230150245 568852779 /nfs/dbraw/zinc/85/27/79/568852779.db2.gz SASKVOJWUAQTHE-UXHICEINSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000230150245 568852781 /nfs/dbraw/zinc/85/27/81/568852781.db2.gz SASKVOJWUAQTHE-UXHICEINSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000034691443 121243041 /nfs/dbraw/zinc/24/30/41/121243041.db2.gz SASKVOJWUAQTHE-PMACEKPBSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000034691443 121243044 /nfs/dbraw/zinc/24/30/44/121243044.db2.gz 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C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OCC)CC1 ZINC000067287135 571065291 /nfs/dbraw/zinc/06/52/91/571065291.db2.gz WAQPLRVTRGYYJR-FQEVSTJZSA-N 1 2 414.506 1.670 50 30 HDEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005302006 560562724 /nfs/dbraw/zinc/56/27/24/560562724.db2.gz TWZKDOXSDLSSDK-LHANULRTSA-N 1 2 411.549 1.781 50 30 HDEALO C=CCN1C(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)[nH+]c3)cc2C1=O ZINC000011113483 560771447 /nfs/dbraw/zinc/77/14/47/560771447.db2.gz PEDYRPFBYZIYLM-UHFFFAOYSA-N 1 2 406.442 1.630 50 30 HDEALO COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c(OC)c1 ZINC000018032006 560772906 /nfs/dbraw/zinc/77/29/06/560772906.db2.gz IGYYKKFDFAGRHP-LJQANCHMSA-N 1 2 404.463 1.711 50 30 HDEALO O=C(N=C(NCC[NH+]1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000046135063 568430035 /nfs/dbraw/zinc/43/00/35/568430035.db2.gz JRIYLFVIRIFDFZ-UHFFFAOYSA-N 1 2 410.474 1.988 50 30 HDEALO C[N@@H+]1CCc2c(C#N)c(SCC(=O)N3CCOCC3)nc(N3CCCC3)c2C1 ZINC000020649240 568639311 /nfs/dbraw/zinc/63/93/11/568639311.db2.gz CRBGGOXAOFZDHE-UHFFFAOYSA-N 1 2 401.536 1.492 50 30 HDEALO C[N@H+]1CCc2c(C#N)c(SCC(=O)N3CCOCC3)nc(N3CCCC3)c2C1 ZINC000020649240 568639314 /nfs/dbraw/zinc/63/93/14/568639314.db2.gz CRBGGOXAOFZDHE-UHFFFAOYSA-N 1 2 401.536 1.492 50 30 HDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CC(=O)N(Cc4ccccn4)C3)CC2)cc1 ZINC000012545465 568850243 /nfs/dbraw/zinc/85/02/43/568850243.db2.gz PAVLZGNWIHAUAJ-HXUWFJFHSA-N 1 2 403.486 1.646 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000169680491 569127160 /nfs/dbraw/zinc/12/71/60/569127160.db2.gz SASKVOJWUAQTHE-WOJBJXKFSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000169680491 569127161 /nfs/dbraw/zinc/12/71/61/569127161.db2.gz SASKVOJWUAQTHE-WOJBJXKFSA-N 1 2 410.486 1.179 50 30 HDEALO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CC[NH+](CCOCCO)CC4)[C@@H]3C[C@@H]12 ZINC000253487047 569381709 /nfs/dbraw/zinc/38/17/09/569381709.db2.gz DCMSSKJGUVGMJI-DXGJXXFVSA-N 1 2 406.567 1.927 50 30 HDEALO C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OCC)CC1 ZINC000067287133 571065203 /nfs/dbraw/zinc/06/52/03/571065203.db2.gz WAQPLRVTRGYYJR-HXUWFJFHSA-N 1 2 414.506 1.670 50 30 HDEALO C=CCNC(=O)C[NH+]1CCN(Cn2nc(C=Cc3ccc(C)o3)[nH]c2=S)CC1 ZINC000023250234 518889488 /nfs/dbraw/zinc/88/94/88/518889488.db2.gz YMFRRPPECYMHPB-VOTSOKGWSA-N 1 2 402.524 1.890 50 30 HDEALO N#Cc1c2c(c3nncn3c1NCC[NH+]1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000020714138 568640384 /nfs/dbraw/zinc/64/03/84/568640384.db2.gz NKWBXXKQORHDOJ-UHFFFAOYSA-N 1 2 417.517 1.903 50 30 HDEALO COc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000025562287 568821398 /nfs/dbraw/zinc/82/13/98/568821398.db2.gz HXHYFKPZKFGXPA-UHFFFAOYSA-N 1 2 401.488 1.952 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000034691398 121242924 /nfs/dbraw/zinc/24/29/24/121242924.db2.gz BWKXYBGTOJLOAI-LEWJYISDSA-N 1 2 406.523 1.348 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000034691398 121242926 /nfs/dbraw/zinc/24/29/26/121242926.db2.gz BWKXYBGTOJLOAI-LEWJYISDSA-N 1 2 406.523 1.348 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691678 121243002 /nfs/dbraw/zinc/24/30/02/121243002.db2.gz CVGYUZNEGPYTQI-SFTDATJTSA-N 1 2 406.498 1.942 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691678 121243007 /nfs/dbraw/zinc/24/30/07/121243007.db2.gz CVGYUZNEGPYTQI-SFTDATJTSA-N 1 2 406.498 1.942 50 30 HDEALO N#CC1(NC(=O)CN2CC[NH+]([C@@H]3CCCN(c4ccccc4)C3=O)CC2)CCCC1 ZINC000095999738 568680871 /nfs/dbraw/zinc/68/08/71/568680871.db2.gz XUQFQUWWVQCDFN-HXUWFJFHSA-N 1 2 409.534 1.752 50 30 HDEALO N#Cc1cccc(NC(=O)CN2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000029450288 568825393 /nfs/dbraw/zinc/82/53/93/568825393.db2.gz HXUJAODSXCDDGL-UHFFFAOYSA-N 1 2 402.458 1.322 50 30 HDEALO CN1CC[C@@H](O[NH+]=C(N)c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)C1=O ZINC000079013808 569423685 /nfs/dbraw/zinc/42/36/85/569423685.db2.gz VXRLNUUHNPWRIM-GOSISDBHSA-N 1 2 412.469 1.415 50 30 HDEALO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000019904610 558305601 /nfs/dbraw/zinc/30/56/01/558305601.db2.gz PHTNDCKYKGJXFA-IBGZPJMESA-N 1 2 404.463 1.711 50 30 HDEALO COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c(OC)c1 ZINC000019904616 558305667 /nfs/dbraw/zinc/30/56/67/558305667.db2.gz IGYYKKFDFAGRHP-IBGZPJMESA-N 1 2 404.463 1.711 50 30 HDEALO CN(Cc1ccsc1)C(=O)CON=C(N)c1cccc(C[NH+]2CCOCC2)c1 ZINC000058175721 558909587 /nfs/dbraw/zinc/90/95/87/558909587.db2.gz UBQCWZRUCDJKTP-UHFFFAOYSA-N 1 2 402.520 1.876 50 30 HDEALO CN(CC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccs1 ZINC000014229333 559160966 /nfs/dbraw/zinc/16/09/66/559160966.db2.gz WVWPLKKKYRVVPQ-UHFFFAOYSA-N 1 2 418.544 1.585 50 30 HDEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005301994 560562749 /nfs/dbraw/zinc/56/27/49/560562749.db2.gz 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COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)NC(N)=[NH2+])cc2)c(OC)c1 ZINC000005048059 557629639 /nfs/dbraw/zinc/62/96/39/557629639.db2.gz AWVVMCKKDMNTCP-MDZDMXLPSA-N 1 2 404.448 1.684 50 30 HDEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005302000 560562745 /nfs/dbraw/zinc/56/27/45/560562745.db2.gz TWZKDOXSDLSSDK-MKRGEVTBSA-N 1 2 411.549 1.781 50 30 HDEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccco1 ZINC000102737650 560824698 /nfs/dbraw/zinc/82/46/98/560824698.db2.gz QLNTXUSIZMACOQ-SELCWUDQSA-N 1 2 414.462 1.764 50 30 HDEALO N#CC1(C(=O)N2CC[NH+]([C@@H]3CCCN(C4CCOCC4)C3=O)CC2)CCCCC1 ZINC000095998339 568679605 /nfs/dbraw/zinc/67/96/05/568679605.db2.gz MHGHDVXQOAVHES-LJQANCHMSA-N 1 2 402.539 1.775 50 30 HDEALO C=CC[NH+]1CCN(C(=O)[C@@H]2[C@H]3C(=O)N(Cc4cccc(OC)c4)C[C@@]34C=C[C@@H]2O4)CC1 ZINC000077355279 568923972 /nfs/dbraw/zinc/92/39/72/568923972.db2.gz WNOQJISRGGKWFC-CIEVZJJWSA-N 1 2 423.513 1.307 50 30 HDEALO CC#CC(=O)N1CCC2(C[C@H]2C(=O)N2CC[NH+](Cc3ccccc3OC)CC2)CC1 ZINC000020999498 569019029 /nfs/dbraw/zinc/01/90/29/569019029.db2.gz MYQOPBIPUHCJGU-FQEVSTJZSA-N 1 2 409.530 1.991 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000169680635 569127191 /nfs/dbraw/zinc/12/71/91/569127191.db2.gz BWKXYBGTOJLOAI-NHCUHLMSSA-N 1 2 406.523 1.348 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000169680635 569127192 /nfs/dbraw/zinc/12/71/92/569127192.db2.gz BWKXYBGTOJLOAI-NHCUHLMSSA-N 1 2 406.523 1.348 50 30 HDEALO C[C@H](O)C[N@@H+]1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@@H](C)C1 ZINC000242346979 569321550 /nfs/dbraw/zinc/32/15/50/569321550.db2.gz ZKUBLRZMJKYZSX-QWRGUYRKSA-N 1 2 420.304 1.535 50 30 HDEALO C[C@H](O)C[N@H+]1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@@H](C)C1 ZINC000242346979 569321552 /nfs/dbraw/zinc/32/15/52/569321552.db2.gz ZKUBLRZMJKYZSX-QWRGUYRKSA-N 1 2 420.304 1.535 50 30 HDEALO CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000019879254 569433017 /nfs/dbraw/zinc/43/30/17/569433017.db2.gz YKQPDNDGZWYORT-UHFFFAOYSA-N 1 2 417.473 1.984 50 30 HDEALO Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000040145035 571195062 /nfs/dbraw/zinc/19/50/62/571195062.db2.gz WLVNDNYZABTIAE-UHFFFAOYSA-N 1 2 402.476 1.374 50 30 HDEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894459 558761256 /nfs/dbraw/zinc/76/12/56/558761256.db2.gz MNDLUCWEZFUGBC-DOEIWPLQSA-N 1 2 409.533 1.533 50 30 HDEALO O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccnc1)c1ccncc1 ZINC000102750099 560824503 /nfs/dbraw/zinc/82/45/03/560824503.db2.gz WKZWWRODKCKGHT-WOOAAIBNSA-N 1 2 408.458 1.621 50 30 HDEALO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[NH+](CCOCCO)CC4)[C@H]3C[C@@H]12 ZINC000020412674 568605782 /nfs/dbraw/zinc/60/57/82/568605782.db2.gz DCMSSKJGUVGMJI-ZFVIQDPVSA-N 1 2 406.567 1.927 50 30 biogenic HDEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](CCC(=O)N3CCc4ccccc43)CC2)cc1 ZINC000012775712 568954480 /nfs/dbraw/zinc/95/44/80/568954480.db2.gz QAXSJTBPBJJWCE-UHFFFAOYSA-N 1 2 424.526 1.844 50 30 HDEALO C=CCn1c(SCC(=O)N2CC[NH+](CCO)CC2)nc2sc(C)c(C)c2c1=O ZINC000019791482 569018355 /nfs/dbraw/zinc/01/83/55/569018355.db2.gz YFGZNGQQPAFVQC-UHFFFAOYSA-N 1 2 422.576 1.489 50 30 HDEALO Cc1nc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000006719989 132313594 /nfs/dbraw/zinc/31/35/94/132313594.db2.gz OGKMZGIPXKULPD-UHFFFAOYSA-N 1 2 413.522 1.094 50 30 HDEALO C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(C#N)cc3)CC1)C2=O ZINC000023437000 559174311 /nfs/dbraw/zinc/17/43/11/559174311.db2.gz ZBQJQMJXZAZVIT-SBUREZEXSA-N 1 2 423.517 1.703 50 30 HDEALO CCCn1c2nc(-c3ccc(C#N)cc3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000023845841 559181252 /nfs/dbraw/zinc/18/12/52/559181252.db2.gz JBBCPQULCBWULE-UHFFFAOYSA-N 1 2 408.462 1.167 50 30 HDEALO CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000048566973 568443276 /nfs/dbraw/zinc/44/32/76/568443276.db2.gz INQHOSAVHJNSAD-FQEVSTJZSA-N 1 2 418.563 1.654 50 30 HDEALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CCN(C(=O)C(C)C)C1 ZINC000065292037 569217788 /nfs/dbraw/zinc/21/77/88/569217788.db2.gz QIUCXXAXMYPKOV-NRFANRHFSA-N 1 2 418.563 1.902 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000034691397 121242908 /nfs/dbraw/zinc/24/29/08/121242908.db2.gz BWKXYBGTOJLOAI-SFTDATJTSA-N 1 2 406.523 1.348 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000034691397 121242911 /nfs/dbraw/zinc/24/29/11/121242911.db2.gz BWKXYBGTOJLOAI-SFTDATJTSA-N 1 2 406.523 1.348 50 30 HDEALO Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013122587 525494548 /nfs/dbraw/zinc/49/45/48/525494548.db2.gz YFRTVLWDYNZBIR-UHFFFAOYSA-N 1 2 406.420 1.387 50 30 HDEALO N#CCSc1ccccc1NC(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000020798445 526478019 /nfs/dbraw/zinc/47/80/19/526478019.db2.gz MOACJSBRMSNDIN-UHFFFAOYSA-N 1 2 401.536 1.481 50 30 HDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1 ZINC000032736360 526613971 /nfs/dbraw/zinc/61/39/71/526613971.db2.gz CFZRDRVAJGKBMV-UHFFFAOYSA-N 1 2 423.517 1.847 50 30 HDEALO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301479 560791234 /nfs/dbraw/zinc/79/12/34/560791234.db2.gz TWZKDOXSDLSSDK-SMXHQDLGSA-N 1 2 411.549 1.781 50 30 HDEALO N#C[C@@H](c1ccc(Br)cc1)N1CC[NH+](CCN2C(=O)CNC2=O)CC1 ZINC000095454668 568616469 /nfs/dbraw/zinc/61/64/69/568616469.db2.gz QNHRLYMCCHXHPD-HNNXBMFYSA-N 1 2 406.284 1.183 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(F)cc2)C1 ZINC000230130954 569009808 /nfs/dbraw/zinc/00/98/08/569009808.db2.gz QTHOUQQKUFBSPX-UXHICEINSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(F)cc2)C1 ZINC000230130954 569009809 /nfs/dbraw/zinc/00/98/09/569009809.db2.gz 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C[C@@H](O)C[N@@H+]1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@@H](C)C1 ZINC000242346980 569321590 /nfs/dbraw/zinc/32/15/90/569321590.db2.gz ZKUBLRZMJKYZSX-WDEREUQCSA-N 1 2 420.304 1.535 50 30 HDEALO C[C@@H](O)C[N@H+]1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@@H](C)C1 ZINC000242346980 569321592 /nfs/dbraw/zinc/32/15/92/569321592.db2.gz ZKUBLRZMJKYZSX-WDEREUQCSA-N 1 2 420.304 1.535 50 30 HDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(F)cc2)C1 ZINC000034667305 121242356 /nfs/dbraw/zinc/24/23/56/121242356.db2.gz QTHOUQQKUFBSPX-PMACEKPBSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(F)cc2)C1 ZINC000034667305 121242359 /nfs/dbraw/zinc/24/23/59/121242359.db2.gz QTHOUQQKUFBSPX-PMACEKPBSA-N 1 2 410.486 1.179 50 30 HDEALO C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945421 518881204 /nfs/dbraw/zinc/88/12/04/518881204.db2.gz ZYPPTWZOMCLTDG-SFHVURJKSA-N 1 2 400.454 1.700 50 30 HDEALO CN(C)c1ccc(C=[NH+]Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 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COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC ZINC000101152648 560787061 /nfs/dbraw/zinc/78/70/61/560787061.db2.gz OZQQBGGVKZDDPX-GDLUXTLDSA-N 1 2 404.463 1.711 50 30 HDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000230150190 568852818 /nfs/dbraw/zinc/85/28/18/568852818.db2.gz BWKXYBGTOJLOAI-RTWAWAEBSA-N 1 2 406.523 1.348 50 30 HDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000230150190 568852819 /nfs/dbraw/zinc/85/28/19/568852819.db2.gz BWKXYBGTOJLOAI-RTWAWAEBSA-N 1 2 406.523 1.348 50 30 HDEALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cccc(C#N)c1 ZINC000012866850 569012209 /nfs/dbraw/zinc/01/22/09/569012209.db2.gz NVWLEDUGUWHQPE-UHFFFAOYSA-N 1 2 414.487 1.755 50 30 HDEALO COC(=O)c1ccc(CC[NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000079072697 569426806 /nfs/dbraw/zinc/42/68/06/569426806.db2.gz BARVPAAULZKETB-UHFFFAOYSA-N 1 2 413.499 1.894 50 30 HDEALO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000032721121 526676262 /nfs/dbraw/zinc/67/62/62/526676262.db2.gz CIPSSWIQBSOCES-HXUWFJFHSA-N 1 2 412.465 1.693 50 30 HDEALO Cc1cc(C)nc(NC(NCC[NH+]2CCOCC2)=[NH+]C(=S)[N-]C2CCCC2)n1 ZINC000016283534 558783484 /nfs/dbraw/zinc/78/34/84/558783484.db2.gz POXHWPAQSGKWJD-UHFFFAOYSA-N 1 2 405.572 1.600 50 30 HDEALO Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccco1 ZINC000013690587 558855530 /nfs/dbraw/zinc/85/55/30/558855530.db2.gz YFHJEQCVUFXTLA-SFHVURJKSA-N 1 2 414.462 1.920 50 30 HDEALO C[NH+](C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005304338 560562929 /nfs/dbraw/zinc/56/29/29/560562929.db2.gz MNDLUCWEZFUGBC-BKBLDBCESA-N 1 2 409.533 1.533 50 30 HDEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCC[N@H+](CC(N)=O)CC2)c1C#N ZINC000079014726 569423636 /nfs/dbraw/zinc/42/36/36/569423636.db2.gz BSVJUILDYXYPHZ-UHFFFAOYSA-N 1 2 422.533 1.456 50 30 HDEALO Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCC[N@@H+](CC(N)=O)CC2)c1C#N ZINC000079014726 569423637 /nfs/dbraw/zinc/42/36/37/569423637.db2.gz BSVJUILDYXYPHZ-UHFFFAOYSA-N 1 2 422.533 1.456 50 30 HDEALO COc1ccc(S(=O)(=O)NCCC(=O)NCc2c[nH+]c(C)nc2N)cc1OC ZINC000328591991 571310685 /nfs/dbraw/zinc/31/06/85/571310685.db2.gz LETKYLXBMXTUDM-UHFFFAOYSA-N 1 2 409.468 1.210 50 30 HDEALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCc4c(C#N)c(N)sc4C3)nc2)CC1 ZINC000008705120 132332265 /nfs/dbraw/zinc/33/22/65/132332265.db2.gz DEHOXFHSPJCQMB-UHFFFAOYSA-N 1 2 418.548 1.096 50 30 HDEALO C=CCNC(=O)COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000056949941 518895913 /nfs/dbraw/zinc/89/59/13/518895913.db2.gz YFIDJNYFFDAIMZ-UHFFFAOYSA-N 1 2 401.438 1.782 50 30 HDEALO N#CCCN(CC[NH+]1CCOCC1)CC(=O)Nc1cc2c(cc1Cl)OCCCO2 ZINC000072308635 526455666 /nfs/dbraw/zinc/45/56/66/526455666.db2.gz CHXVWWPMTKWRSS-UHFFFAOYSA-N 1 2 422.913 1.988 50 30 HDEALO C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OC)CC1 ZINC000067287915 571065608 /nfs/dbraw/zinc/06/56/08/571065608.db2.gz LZBISGAISXGVMG-HXUWFJFHSA-N 1 2 414.506 1.670 50 30 HDEALO Cc1cc(C)nc(NC(NCCc2c[nH+]c[nH]2)=[NH+]C(=S)[N-]C[C@@H]2CCCO2)n1 ZINC000018172776 558832548 /nfs/dbraw/zinc/83/25/48/558832548.db2.gz UNJLGHATDSOMRQ-HNNXBMFYSA-N 1 2 402.528 1.470 50 30 HDEALO Cc1cc(C)nc(NC(NCCc2c[nH]c[nH+]2)=[NH+]C(=S)[N-]C[C@@H]2CCCO2)n1 ZINC000018172776 558832550 /nfs/dbraw/zinc/83/25/50/558832550.db2.gz UNJLGHATDSOMRQ-HNNXBMFYSA-N 1 2 402.528 1.470 50 30 HDEALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CCN(C(=O)NC)C1 ZINC000065292115 558847112 /nfs/dbraw/zinc/84/71/12/558847112.db2.gz KFQBCRGWKHVORI-IBGZPJMESA-N 1 2 405.524 1.058 50 30 HDEALO CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005302009 560562774 /nfs/dbraw/zinc/56/27/74/560562774.db2.gz TWZKDOXSDLSSDK-IEAPLQLESA-N 1 2 411.549 1.781 50 30 HDEALO N#CC1(C(=O)N2CC[NH+]([C@H]3CCCN(C4CCOCC4)C3=O)CC2)CCCCC1 ZINC000095998340 568679600 /nfs/dbraw/zinc/67/96/00/568679600.db2.gz MHGHDVXQOAVHES-IBGZPJMESA-N 1 2 402.539 1.775 50 30 HDEALO C=CCS(=O)(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020997042 569019019 /nfs/dbraw/zinc/01/90/19/569019019.db2.gz GUYMCHNYTIPSRX-SFHVURJKSA-N 1 2 407.536 1.513 50 30 HDEALO C=CCS(=O)(=O)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020997042 569019020 /nfs/dbraw/zinc/01/90/20/569019020.db2.gz GUYMCHNYTIPSRX-SFHVURJKSA-N 1 2 407.536 1.513 50 30 HDEALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccco1 ZINC000007523155 569245771 /nfs/dbraw/zinc/24/57/71/569245771.db2.gz KNGHAHXDHMDQKB-UHFFFAOYSA-N 1 2 402.476 1.116 50 30 HDEALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccco1 ZINC000007523155 569245772 /nfs/dbraw/zinc/24/57/72/569245772.db2.gz KNGHAHXDHMDQKB-UHFFFAOYSA-N 1 2 402.476 1.116 50 30 HDEALO C=C(C)CN(CC)C(=O)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000036384441 518592902 /nfs/dbraw/zinc/59/29/02/518592902.db2.gz ZMHRMNZJTOEFIW-UHFFFAOYSA-N 1 2 412.581 1.534 50 30 HDEALO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000032721084 526677171 /nfs/dbraw/zinc/67/71/71/526677171.db2.gz SYAYMLZXKLHENJ-HXUWFJFHSA-N 1 2 412.465 1.693 50 30 HDEALO C[NH+]1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1 ZINC000004974034 559221448 /nfs/dbraw/zinc/22/14/48/559221448.db2.gz CFSBCGUERXGBSU-UHFFFAOYSA-N 1 2 417.512 1.565 50 30 HDEALO N#Cc1ccc(C(=O)N2CC[NH+]([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)nc1 ZINC000096001413 568681354 /nfs/dbraw/zinc/68/13/54/568681354.db2.gz NAKYXNNFQACNLB-NRFANRHFSA-N 1 2 403.486 1.902 50 30 HDEALO O=C(NCC#CC[NH+]1CCOCC1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000090590643 569041410 /nfs/dbraw/zinc/04/14/10/569041410.db2.gz WAPSAAHBYAKQGL-OAHLLOKOSA-N 1 2 420.307 1.254 50 30 HDEALO C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CC[NH+](CCOCCO)CC4)[C@@H]3C[C@H]12 ZINC000253487048 569381753 /nfs/dbraw/zinc/38/17/53/569381753.db2.gz DCMSSKJGUVGMJI-OZOVBHBASA-N 1 2 406.567 1.927 50 30 HDEALO C=CC[N@@H+]1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1 ZINC000020725147 518871259 /nfs/dbraw/zinc/87/12/59/518871259.db2.gz KQGVZMLDCLSGAH-UHFFFAOYSA-N 1 2 407.518 1.632 50 30 HDEALO C=CC[N@H+]1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1 ZINC000020725147 518871264 /nfs/dbraw/zinc/87/12/64/518871264.db2.gz KQGVZMLDCLSGAH-UHFFFAOYSA-N 1 2 407.518 1.632 50 30 HDEALO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000032721085 526676635 /nfs/dbraw/zinc/67/66/35/526676635.db2.gz SYAYMLZXKLHENJ-FQEVSTJZSA-N 1 2 412.465 1.693 50 30 HDEALO C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100630719 559187709 /nfs/dbraw/zinc/18/77/09/559187709.db2.gz QOLHBPNGAXWLEU-UHFFFAOYSA-N 1 2 417.473 1.640 50 30 HDEALO COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1 ZINC000008462319 568501218 /nfs/dbraw/zinc/50/12/18/568501218.db2.gz AWOWYDOPKVMSQJ-BSKAQADGSA-N 1 2 404.463 1.711 50 30 HDEALO N#Cc1c2c(c(-c3ccco3)nc1N1CC[NH+](CC(=O)N3CCOCC3)CC1)CCC2 ZINC000095346259 568600047 /nfs/dbraw/zinc/60/00/47/568600047.db2.gz COAACEZFZFKGTK-UHFFFAOYSA-N 1 2 421.501 1.683 50 30 HDEALO