smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C[NH+]1CCN(CC(=O)NCc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000008748074 204288193 /nfs/dbraw/zinc/28/81/93/204288193.db2.gz GUUHDHJTAMWWML-UHFFFAOYSA-N 1 2 398.463 2.043 50 10 GECALO COc1cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc(OC)c1 ZINC000098002416 206124098 /nfs/dbraw/zinc/12/40/98/206124098.db2.gz SHLHVNBCURIFEZ-LFIBNONCSA-N 1 2 394.518 2.237 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1 ZINC000018122931 570950716 /nfs/dbraw/zinc/95/07/16/570950716.db2.gz HBEKVQIOLFSAQH-OAQYLSRUSA-N 1 2 393.487 2.187 50 10 GECALO COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000004748611 204073019 /nfs/dbraw/zinc/07/30/19/204073019.db2.gz GTHSLRNUCQTZTQ-WOJGMQOQSA-N 1 2 396.447 2.226 50 10 GECALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000039561427 132391644 /nfs/dbraw/zinc/39/16/44/132391644.db2.gz WDWOCMBWFDXVFJ-MRXNPFEDSA-N 1 2 397.475 2.251 50 10 GECALO CN(C)c1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2)[NH+]2CCOCC2)cc1 ZINC000022664750 570487608 /nfs/dbraw/zinc/48/76/08/570487608.db2.gz OHROYBITFKHWIW-HXUWFJFHSA-N 1 2 398.463 2.464 50 10 GECALO CN1CCc2cc([C@@H](CNC(=O)Cc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000022733315 570540900 /nfs/dbraw/zinc/54/09/00/570540900.db2.gz QZBBSHRKFUFUNW-HXUWFJFHSA-N 1 2 385.533 2.473 50 10 GECALO COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733184 570540974 /nfs/dbraw/zinc/54/09/74/570540974.db2.gz UNZVYYOFVCRMET-JOCHJYFZSA-N 1 2 395.503 2.491 50 10 GECALO COc1ccc(N2CCN(c3nc(NCCO)c4ccccc4[nH+]3)CC2)cc1 ZINC000041150067 570615502 /nfs/dbraw/zinc/61/55/02/570615502.db2.gz NQHJKHHTQPGCIW-UHFFFAOYSA-N 1 2 379.464 2.369 50 10 GECALO O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013228181 570751035 /nfs/dbraw/zinc/75/10/35/570751035.db2.gz ZBVVWVMNCJVREP-QINSGFPZSA-N 1 2 388.518 2.486 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4cccc(OC)c4)C3=O)CC2)cc1 ZINC000018181245 570951093 /nfs/dbraw/zinc/95/10/93/570951093.db2.gz KVUFQIHEKHMFOT-HXUWFJFHSA-N 1 2 395.459 2.158 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4ccc(O)cn4)C3)CC2)cc1 ZINC000072156477 136167084 /nfs/dbraw/zinc/16/70/84/136167084.db2.gz FNEKYJOLEOHLOL-GOSISDBHSA-N 1 2 396.491 2.223 50 10 GECALO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000020109655 570240290 /nfs/dbraw/zinc/24/02/90/570240290.db2.gz QWXMMQRHDCIRJA-FQEVSTJZSA-N 1 2 384.476 2.460 50 10 GECALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]C[C@@H]1CCCO1 ZINC000004736910 204070492 /nfs/dbraw/zinc/07/04/92/204070492.db2.gz POFUZWMKXAEQGS-BRYHAGSVSA-N 1 2 375.400 2.134 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(OC)c4)C3=O)CC2)cc1 ZINC000100119085 136188973 /nfs/dbraw/zinc/18/89/73/136188973.db2.gz KVUFQIHEKHMFOT-FQEVSTJZSA-N 1 2 395.459 2.158 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4ccc(O)cn4)C3)CC2)cc1 ZINC000072156479 136167044 /nfs/dbraw/zinc/16/70/44/136167044.db2.gz FNEKYJOLEOHLOL-SFHVURJKSA-N 1 2 396.491 2.223 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000039561426 536700107 /nfs/dbraw/zinc/70/01/07/536700107.db2.gz WDWOCMBWFDXVFJ-INIZCTEOSA-N 1 2 397.475 2.251 50 10 GECALO O=S(=O)(c1cccs1)N1CC[NH+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000035684869 570416383 /nfs/dbraw/zinc/41/63/83/570416383.db2.gz ATJLNUOWSJGQGF-UHFFFAOYSA-N 1 2 378.519 2.449 50 10 GECALO COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733407 570541376 /nfs/dbraw/zinc/54/13/76/570541376.db2.gz UGARHPCUDZKBNK-JOCHJYFZSA-N 1 2 395.503 2.491 50 10 GECALO O=C1NC(=O)C(=Cc2[nH+]c(-c3cccc([N+](=O)[O-])c3)n3ccccc23)C(=O)N1 ZINC000000956909 570738348 /nfs/dbraw/zinc/73/83/48/570738348.db2.gz TWOOOLKOJBHIMU-UHFFFAOYSA-N 1 2 377.316 2.499 50 10 GECALO COc1cccc(C[N@@H+]2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)c1 ZINC000019839953 570224045 /nfs/dbraw/zinc/22/40/45/570224045.db2.gz RJJSBCMKOWOYIK-IBGZPJMESA-N 1 2 386.492 2.478 50 10 GECALO COc1cccc(C[N@H+]2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)c1 ZINC000019839953 570224049 /nfs/dbraw/zinc/22/40/49/570224049.db2.gz RJJSBCMKOWOYIK-IBGZPJMESA-N 1 2 386.492 2.478 50 10 GECALO COC(=O)c1cccc(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)c1 ZINC000055561885 570696871 /nfs/dbraw/zinc/69/68/71/570696871.db2.gz GGSUOSJDAIZRML-UHFFFAOYSA-N 1 2 383.448 2.243 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H](CNC(C)=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000090485759 136175987 /nfs/dbraw/zinc/17/59/87/136175987.db2.gz UIAGJUDCEUWGBC-FQEVSTJZSA-N 1 2 397.475 2.423 50 10 GECALO COc1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1OC ZINC000096930786 208329161 /nfs/dbraw/zinc/32/91/61/208329161.db2.gz LHMDJJCJJRNYSD-FOWTUZBSSA-N 1 2 394.518 2.237 50 10 GECALO CN1CCc2cc([C@H](CNC(=O)COc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000022733226 570540893 /nfs/dbraw/zinc/54/08/93/570540893.db2.gz GWGPQUSCJBVQBM-QFIPXVFZSA-N 1 2 395.503 2.247 50 10 GECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc4nsnc4c3)CC2)cc1 ZINC000013324556 570895071 /nfs/dbraw/zinc/89/50/71/570895071.db2.gz RDXIPUNWMCIFLS-UHFFFAOYSA-N 1 2 383.477 2.461 50 10 GECALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)cc1 ZINC000019994566 207172759 /nfs/dbraw/zinc/17/27/59/207172759.db2.gz XMPLKDWSGKUJPH-NBVRZTHBSA-N 1 2 384.480 2.352 50 10 GECALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1 ZINC000100798746 136195994 /nfs/dbraw/zinc/19/59/94/136195994.db2.gz WPSFHHJLGBVTNM-SFQUDFHCSA-N 1 2 381.436 2.153 50 10 GECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000002307041 570281887 /nfs/dbraw/zinc/28/18/87/570281887.db2.gz BLCZJNDKQKVDMS-KAMYIIQDSA-N 1 2 398.385 2.104 50 10 GECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000001809792 570426509 /nfs/dbraw/zinc/42/65/09/570426509.db2.gz HQMJYRGBZWDBQR-VKAVYKQESA-N 1 2 380.448 2.238 50 10 GECALO O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000005208344 570506479 /nfs/dbraw/zinc/50/64/79/570506479.db2.gz TXZGCUSKSVINJC-PTNGSMBKSA-N 1 2 386.502 2.291 50 10 GECALO CN(C)c1ccc(CN(C)C(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)cc1 ZINC000042344189 207624801 /nfs/dbraw/zinc/62/48/01/207624801.db2.gz UXXMOXKZSUAKDB-HXUWFJFHSA-N 1 2 392.569 2.102 50 10 GECALO COc1ccc(N2CC[NH+]([C@H](CNC(C)=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000090485760 136175939 /nfs/dbraw/zinc/17/59/39/136175939.db2.gz UIAGJUDCEUWGBC-HXUWFJFHSA-N 1 2 397.475 2.423 50 10 GECALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000100792330 136196108 /nfs/dbraw/zinc/19/61/08/136196108.db2.gz KXZAAMCDKQZGSV-OBGWFSINSA-N 1 2 392.459 2.382 50 10 GECALO COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733410 570541492 /nfs/dbraw/zinc/54/14/92/570541492.db2.gz UGARHPCUDZKBNK-QFIPXVFZSA-N 1 2 395.503 2.491 50 10 GECALO COc1ccc(N2CC[NH+](CC(=O)Nc3cccc4nsnc43)CC2)cc1 ZINC000013324554 570895085 /nfs/dbraw/zinc/89/50/85/570895085.db2.gz LKOZZCDUUDKWHG-UHFFFAOYSA-N 1 2 383.477 2.461 50 10 GECALO COc1cc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc(OC)c1 ZINC000012815622 206245411 /nfs/dbraw/zinc/24/54/11/206245411.db2.gz SHLHVNBCURIFEZ-WJDWOHSUSA-N 1 2 394.518 2.237 50 10 GECALO CN(C)c1ccc([C@@H](CNC(=O)COc2ccccc2)[NH+]2CCOCC2)cc1 ZINC000020603778 207206441 /nfs/dbraw/zinc/20/64/41/207206441.db2.gz PVDDTHVJMNWKND-OAQYLSRUSA-N 1 2 383.492 2.321 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 ZINC000096900254 136187691 /nfs/dbraw/zinc/18/76/91/136187691.db2.gz JVHKOVWMRXNVHN-FQEVSTJZSA-N 1 2 379.460 2.145 50 10 GECALO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000006419246 570405785 /nfs/dbraw/zinc/40/57/85/570405785.db2.gz XJANBDHHVDRTNK-GZTJUZNOSA-N 1 2 382.395 2.466 50 10 GECALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C[C@@H]1CCCO1 ZINC000004999650 570422911 /nfs/dbraw/zinc/42/29/11/570422911.db2.gz AGJCTFUIJBWXKW-UEIJICEPSA-N 1 2 387.436 2.004 50 10 GECALO COc1ccc(N2CC[NH+](C[C@H](O)COc3ccccc3C(C)=O)CC2)cc1 ZINC000020419122 136202705 /nfs/dbraw/zinc/20/27/05/136202705.db2.gz DZYRHTUKXAOGFR-IBGZPJMESA-N 1 2 384.476 2.460 50 10 GECALO COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733187 570541005 /nfs/dbraw/zinc/54/10/05/570541005.db2.gz UNZVYYOFVCRMET-QFIPXVFZSA-N 1 2 395.503 2.491 50 10 GECALO Cc1cccc(C[N@@H+]2CCn3nc(C(=O)NCc4ccccn4)cc3C2)c1O ZINC000065489998 570770490 /nfs/dbraw/zinc/77/04/90/570770490.db2.gz OIJUMOQCVOMZSX-UHFFFAOYSA-N 1 2 377.448 2.238 50 10 GECALO Cc1cccc(C[N@H+]2CCn3nc(C(=O)NCc4ccccn4)cc3C2)c1O ZINC000065489998 570770494 /nfs/dbraw/zinc/77/04/94/570770494.db2.gz OIJUMOQCVOMZSX-UHFFFAOYSA-N 1 2 377.448 2.238 50 10 GECALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cn1ncc(Cl)c(Cl)c1=O ZINC000016878603 570934456 /nfs/dbraw/zinc/93/44/56/570934456.db2.gz MAJDIQSEZSBQPV-UHFFFAOYSA-N 1 2 383.279 2.476 50 10 GECALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cn1ncc(Cl)c(Cl)c1=O ZINC000016878603 570934459 /nfs/dbraw/zinc/93/44/59/570934459.db2.gz MAJDIQSEZSBQPV-UHFFFAOYSA-N 1 2 383.279 2.476 50 10 GECALO CN(C)c1ccc([C@H](CNC(=O)COc2ccccc2)[NH+]2CCOCC2)cc1 ZINC000020603779 207206532 /nfs/dbraw/zinc/20/65/32/207206532.db2.gz PVDDTHVJMNWKND-NRFANRHFSA-N 1 2 383.492 2.321 50 10 GECALO O=S1(=O)CC[C@H]([N@@H+](Cc2ccccc2)Cc2cc3c(cc2O)OCO3)C1 ZINC000024227919 207289170 /nfs/dbraw/zinc/28/91/70/207289170.db2.gz QPJGEXVXSYFLGF-INIZCTEOSA-N 1 2 375.446 2.310 50 10 GECALO O=S1(=O)CC[C@H]([N@H+](Cc2ccccc2)Cc2cc3c(cc2O)OCO3)C1 ZINC000024227919 207289171 /nfs/dbraw/zinc/28/91/71/207289171.db2.gz QPJGEXVXSYFLGF-INIZCTEOSA-N 1 2 375.446 2.310 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccccc4OC)C3=O)CC2)cc1 ZINC000103292680 136191223 /nfs/dbraw/zinc/19/12/23/136191223.db2.gz YKYDXLDEZLKNHB-IBGZPJMESA-N 1 2 395.459 2.158 50 10 GECALO Cn1c(-c2ccccc2)cnc1SCC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000022133307 207248337 /nfs/dbraw/zinc/24/83/37/207248337.db2.gz UFKXCMDEXVQKER-UHFFFAOYSA-N 1 2 388.537 2.406 50 10 GECALO COc1cc(Br)cc(C[NH+]2CCN(c3ncccn3)CC2)c1O ZINC000023281365 207272238 /nfs/dbraw/zinc/27/22/38/207272238.db2.gz BOYYZPFWQQQUAH-UHFFFAOYSA-N 1 2 379.258 2.276 50 10 GECALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019359235 207117565 /nfs/dbraw/zinc/11/75/65/207117565.db2.gz KXZAAMCDKQZGSV-SDXDJHTJSA-N 1 2 392.459 2.382 50 10 GECALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1cccnc1 ZINC000004999654 570422895 /nfs/dbraw/zinc/42/28/95/570422895.db2.gz DBHVRDHMUHOTNO-ZHZULCJRSA-N 1 2 394.431 2.420 50 10 GECALO COC(=O)c1ccc(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000055562006 570696700 /nfs/dbraw/zinc/69/67/00/570696700.db2.gz XEHMNPHFQXZZBE-UHFFFAOYSA-N 1 2 383.448 2.243 50 10 GECALO COC(=O)c1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000096930763 209241289 /nfs/dbraw/zinc/24/12/89/209241289.db2.gz KHBOETMMFLLUND-NTCAYCPXSA-N 1 2 392.502 2.007 50 10 GECALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000100422914 211386104 /nfs/dbraw/zinc/38/61/04/211386104.db2.gz TYMQKXJBHNBJBT-LGMDPLHJSA-N 1 2 385.493 2.215 50 10 GECALO COc1cccc(C[N@@H+]2CCN(Cc3ccc(OC)cc3O)C[C@@H]2CCO)c1 ZINC000020995324 210373629 /nfs/dbraw/zinc/37/36/29/210373629.db2.gz HVTJMRBHHXVNPZ-IBGZPJMESA-N 1 2 386.492 2.478 50 10 GECALO COc1cccc(C[N@H+]2CCN(Cc3ccc(OC)cc3O)C[C@@H]2CCO)c1 ZINC000020995324 210373632 /nfs/dbraw/zinc/37/36/32/210373632.db2.gz HVTJMRBHHXVNPZ-IBGZPJMESA-N 1 2 386.492 2.478 50 10 GECALO Cc1cc(C)c(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)c(C)c1 ZINC000019996881 210309868 /nfs/dbraw/zinc/30/98/68/210309868.db2.gz ZFOPPYYVABYGRD-LGMDPLHJSA-N 1 2 384.480 2.154 50 10 GECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)CC1 ZINC000019842094 210301478 /nfs/dbraw/zinc/30/14/78/210301478.db2.gz FFMGBFAOUFMXAH-VBKFSLOCSA-N 1 2 391.493 2.320 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc(C)c4)C3=O)CC2)cc1 ZINC000019235109 210234195 /nfs/dbraw/zinc/23/41/95/210234195.db2.gz XFYDKRJWJOYPOR-FQEVSTJZSA-N 1 2 379.460 2.458 50 10 GECALO O=S1(=O)CC[C@@H]([N@@H+](Cc2cccs2)Cc2cc3c(cc2O)OCO3)C1 ZINC000012943889 210033538 /nfs/dbraw/zinc/03/35/38/210033538.db2.gz IHMVCSXUDBWPAD-CYBMUJFWSA-N 1 2 381.475 2.372 50 10 GECALO O=S1(=O)CC[C@@H]([N@H+](Cc2cccs2)Cc2cc3c(cc2O)OCO3)C1 ZINC000012943889 210033541 /nfs/dbraw/zinc/03/35/41/210033541.db2.gz IHMVCSXUDBWPAD-CYBMUJFWSA-N 1 2 381.475 2.372 50 10 GECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002595344 209370943 /nfs/dbraw/zinc/37/09/43/209370943.db2.gz QVAREADLUPGSCD-NTCAYCPXSA-N 1 2 378.860 2.128 50 10 GECALO CC(C)c1ccc(N2C(=O)C(=CNCCCn3cc[nH+]c3)C(=O)NC2=S)cc1 ZINC000020025822 210312307 /nfs/dbraw/zinc/31/23/07/210312307.db2.gz XWACFPZWIGTJRC-SFQUDFHCSA-N 1 2 397.504 2.318 50 10 GECALO O=S1(=O)CC[C@H]([N@@H+](Cc2cccs2)Cc2cc3c(cc2O)OCO3)C1 ZINC000012943897 210033366 /nfs/dbraw/zinc/03/33/66/210033366.db2.gz IHMVCSXUDBWPAD-ZDUSSCGKSA-N 1 2 381.475 2.372 50 10 GECALO O=S1(=O)CC[C@H]([N@H+](Cc2cccs2)Cc2cc3c(cc2O)OCO3)C1 ZINC000012943897 210033369 /nfs/dbraw/zinc/03/33/69/210033369.db2.gz IHMVCSXUDBWPAD-ZDUSSCGKSA-N 1 2 381.475 2.372 50 10 GECALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1 ZINC000020603980 210349310 /nfs/dbraw/zinc/34/93/10/210349310.db2.gz GVUGVBKEFWPYHG-LJQANCHMSA-N 1 2 397.475 2.285 50 10 GECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000100786523 136195976 /nfs/dbraw/zinc/19/59/76/136195976.db2.gz HQMJYRGBZWDBQR-SAPNQHFASA-N 1 2 380.448 2.238 50 10 GECALO O=S1(=O)CC[C@@H]([N@@H+](Cc2ccccc2)Cc2cc3c(cc2O)OCO3)C1 ZINC000024227913 570381145 /nfs/dbraw/zinc/38/11/45/570381145.db2.gz QPJGEXVXSYFLGF-MRXNPFEDSA-N 1 2 375.446 2.310 50 10 GECALO O=S1(=O)CC[C@@H]([N@H+](Cc2ccccc2)Cc2cc3c(cc2O)OCO3)C1 ZINC000024227913 570381149 /nfs/dbraw/zinc/38/11/49/570381149.db2.gz QPJGEXVXSYFLGF-MRXNPFEDSA-N 1 2 375.446 2.310 50 10 GECALO OCC[NH+]1CCN(Cc2cc(Br)cc(Br)c2O)CC1 ZINC000022586634 642408741 /nfs/dbraw/zinc/40/87/41/642408741.db2.gz IKFLRSVQSSENPO-UHFFFAOYSA-N 1 2 394.107 2.027 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4cccc(C)c4)C3=O)CC2)cc1 ZINC000004333874 209480152 /nfs/dbraw/zinc/48/01/52/209480152.db2.gz XFYDKRJWJOYPOR-HXUWFJFHSA-N 1 2 379.460 2.458 50 10 GECALO Cn1c2cc(-c3cccnc3)c(O)c3c2c(c1C[NH+]1CCOCC1)C(=O)N(C)C3 ZINC000085392398 211176065 /nfs/dbraw/zinc/17/60/65/211176065.db2.gz NDERJJDIVOVQAM-UHFFFAOYSA-N 1 2 392.459 2.364 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000100804820 136189277 /nfs/dbraw/zinc/18/92/77/136189277.db2.gz ZZJGEEZLWOPTJX-IBGZPJMESA-N 1 2 383.423 2.288 50 10 GECALO COc1cccc(C[N@@H+]2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)c1 ZINC000104332370 570257285 /nfs/dbraw/zinc/25/72/85/570257285.db2.gz RJJSBCMKOWOYIK-LJQANCHMSA-N 1 2 386.492 2.478 50 10 GECALO COc1cccc(C[N@H+]2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)c1 ZINC000104332370 570257287 /nfs/dbraw/zinc/25/72/87/570257287.db2.gz RJJSBCMKOWOYIK-LJQANCHMSA-N 1 2 386.492 2.478 50 10 GECALO CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000022733223 570540890 /nfs/dbraw/zinc/54/08/90/570540890.db2.gz GWGPQUSCJBVQBM-JOCHJYFZSA-N 1 2 395.503 2.247 50 10 GECALO CN(CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1)c1cccc[nH+]1 ZINC000005659754 570683627 /nfs/dbraw/zinc/68/36/27/570683627.db2.gz BAGMRRMMBFVQTQ-UHFFFAOYSA-N 1 2 394.431 2.031 50 10 GECALO COc1ccc(N2CC[NH+](CC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000055561911 570696812 /nfs/dbraw/zinc/69/68/12/570696812.db2.gz NMWJXJSLUPGFET-UHFFFAOYSA-N 1 2 394.519 2.166 50 10 GECALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000019921347 210306766 /nfs/dbraw/zinc/30/67/66/210306766.db2.gz TYMQKXJBHNBJBT-GHRIWEEISA-N 1 2 385.493 2.215 50 10 GECALO COc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1O ZINC000019313370 210240458 /nfs/dbraw/zinc/24/04/58/210240458.db2.gz GBPHPYHRWUPHQX-UHFFFAOYSA-N 1 2 376.478 2.216 50 10 GECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000100191254 136188912 /nfs/dbraw/zinc/18/89/12/136188912.db2.gz BLCZJNDKQKVDMS-SDNWHVSQSA-N 1 2 398.385 2.104 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)cc1 ZINC000023718965 570370170 /nfs/dbraw/zinc/37/01/70/570370170.db2.gz JVHKOVWMRXNVHN-HXUWFJFHSA-N 1 2 379.460 2.145 50 10 GECALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[NH+]2CCOCC2)cc1 ZINC000022664811 570487612 /nfs/dbraw/zinc/48/76/12/570487612.db2.gz NDPSFKONSIHMDL-HXUWFJFHSA-N 1 2 398.463 2.464 50 10 GECALO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCOCC2)cc1 ZINC000022664806 570487662 /nfs/dbraw/zinc/48/76/62/570487662.db2.gz WPOKVONCNDXLTH-FQEVSTJZSA-N 1 2 398.463 2.464 50 10 GECALO COc1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1OC ZINC000012993316 210042786 /nfs/dbraw/zinc/04/27/86/210042786.db2.gz LHMDJJCJJRNYSD-VBKFSLOCSA-N 1 2 394.518 2.237 50 10 GECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cc(OC)c(OC)cc3OC)S2)CC1 ZINC000019841941 210303238 /nfs/dbraw/zinc/30/32/38/210303238.db2.gz VUJBZWKEZQBUEB-BOPFTXTBSA-N 1 2 391.493 2.320 50 10 GECALO O=C(CN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCc1c[nH+]c[nH]1 ZINC000005208513 570506951 /nfs/dbraw/zinc/50/69/51/570506951.db2.gz LVMQNFFTYVTTLC-AUWJEWJLSA-N 1 2 390.465 2.109 50 10 GECALO O=C(CN1C(=O)C(=Cc2ccccc2F)SC1=S)NCCc1c[nH]c[nH+]1 ZINC000005208513 570506952 /nfs/dbraw/zinc/50/69/52/570506952.db2.gz LVMQNFFTYVTTLC-AUWJEWJLSA-N 1 2 390.465 2.109 50 10 GECALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000001481084 209330875 /nfs/dbraw/zinc/33/08/75/209330875.db2.gz MBBYLDIFFVFXDM-HXUWFJFHSA-N 1 2 395.459 2.158 50 10 GECALO Cc1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1[N+](=O)[O-] ZINC000096935904 209241233 /nfs/dbraw/zinc/24/12/33/209241233.db2.gz MDHGTBBKBFTPQP-RVDMUPIBSA-N 1 2 393.490 2.437 50 10 GECALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCOCC3)c2O)cc1OC ZINC000023135356 209238701 /nfs/dbraw/zinc/23/87/01/209238701.db2.gz LAELWEXHTCNOJM-UHFFFAOYSA-N 1 2 387.432 2.373 50 10 GECALO CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1 ZINC000020603983 210350508 /nfs/dbraw/zinc/35/05/08/210350508.db2.gz GVUGVBKEFWPYHG-IBGZPJMESA-N 1 2 397.475 2.285 50 10 GECALO O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)NCCCn1cc[nH+]c1 ZINC000005209056 570506875 /nfs/dbraw/zinc/50/68/75/570506875.db2.gz YJEDDMOJWGKPOQ-LCYFTJDESA-N 1 2 392.531 2.352 50 10 GECALO COC(=O)c1ccccc1NC(=O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000055562692 570696597 /nfs/dbraw/zinc/69/65/97/570696597.db2.gz JEQUYBKCEIRBKH-UHFFFAOYSA-N 1 2 383.448 2.243 50 10 GECALO CN(C)c1ccc(CN(C)C(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)cc1 ZINC000042344191 570889830 /nfs/dbraw/zinc/88/98/30/570889830.db2.gz UXXMOXKZSUAKDB-FQEVSTJZSA-N 1 2 392.569 2.102 50 10 GECALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000019997201 570234505 /nfs/dbraw/zinc/23/45/05/570234505.db2.gz HESSWMWQAKVCBM-LGMDPLHJSA-N 1 2 389.415 2.183 50 10 GECALO CC(C)c1ccc(N2C(=O)NC(=O)C(=CNCCCn3cc[nH+]c3)C2=O)cc1 ZINC000006186916 570318088 /nfs/dbraw/zinc/31/80/88/570318088.db2.gz WPSFHHJLGBVTNM-ATVHPVEESA-N 1 2 381.436 2.153 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccccc4OC)C3=O)CC2)cc1 ZINC000025480379 570414676 /nfs/dbraw/zinc/41/46/76/570414676.db2.gz YKYDXLDEZLKNHB-LJQANCHMSA-N 1 2 395.459 2.158 50 10 GECALO COC(=O)c1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000012756919 221226721 /nfs/dbraw/zinc/22/67/21/221226721.db2.gz KHBOETMMFLLUND-QINSGFPZSA-N 1 2 392.502 2.007 50 10 GECALO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccccc3C(C)=O)CC2)cc1 ZINC000020419120 136202608 /nfs/dbraw/zinc/20/26/08/136202608.db2.gz DZYRHTUKXAOGFR-LJQANCHMSA-N 1 2 384.476 2.460 50 10 GECALO COC(=O)[C@]1(C)[NH2+][C@H](c2cc(C)ccc2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000065461191 222129634 /nfs/dbraw/zinc/12/96/34/222129634.db2.gz QAFOUDKXVQGUDT-OZQHCQBDSA-N 1 2 394.427 2.082 50 10 GECALO COc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000020109654 570240155 /nfs/dbraw/zinc/24/01/55/570240155.db2.gz QWXMMQRHDCIRJA-HXUWFJFHSA-N 1 2 384.476 2.460 50 10 GECALO CN(C)c1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2)[NH+]2CCOCC2)cc1 ZINC000022664755 570487658 /nfs/dbraw/zinc/48/76/58/570487658.db2.gz OHROYBITFKHWIW-FQEVSTJZSA-N 1 2 398.463 2.464 50 10 GECALO Cc1cc(C)c(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)c(C)c1 ZINC000100776389 136195980 /nfs/dbraw/zinc/19/59/80/136195980.db2.gz ZFOPPYYVABYGRD-GHRIWEEISA-N 1 2 384.480 2.154 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000019814867 570221607 /nfs/dbraw/zinc/22/16/07/570221607.db2.gz ZZJGEEZLWOPTJX-LJQANCHMSA-N 1 2 383.423 2.288 50 10 GECALO COc1cccc(C[N@@H+]2CCN(Cc3ccc(OC)cc3O)C[C@H]2CCO)c1 ZINC000104401818 570257664 /nfs/dbraw/zinc/25/76/64/570257664.db2.gz HVTJMRBHHXVNPZ-LJQANCHMSA-N 1 2 386.492 2.478 50 10 GECALO COc1cccc(C[N@H+]2CCN(Cc3ccc(OC)cc3O)C[C@H]2CCO)c1 ZINC000104401818 570257669 /nfs/dbraw/zinc/25/76/69/570257669.db2.gz HVTJMRBHHXVNPZ-LJQANCHMSA-N 1 2 386.492 2.478 50 10 GECALO CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCC[NH+]1CCOCC1 ZINC000100423228 570271954 /nfs/dbraw/zinc/27/19/54/570271954.db2.gz VHVDQFMXZDCEAR-SILNSSARSA-N 1 2 386.496 2.394 50 10 GECALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]C[C@H]1CCCO1 ZINC000004736911 570399862 /nfs/dbraw/zinc/39/98/62/570399862.db2.gz POFUZWMKXAEQGS-PWDRBQJJSA-N 1 2 375.400 2.134 50 10 GECALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C[C@H]1CCCO1 ZINC000004999651 570423044 /nfs/dbraw/zinc/42/30/44/570423044.db2.gz AGJCTFUIJBWXKW-YZYPPFLQSA-N 1 2 387.436 2.004 50 10 GECALO CN1CCc2cc([C@H](CNC(=O)Cc3cccs3)[NH+]3CCOCC3)ccc21 ZINC000022733318 570540883 /nfs/dbraw/zinc/54/08/83/570540883.db2.gz QZBBSHRKFUFUNW-FQEVSTJZSA-N 1 2 385.533 2.473 50 10 GECALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1ccc(Br)cc1 ZINC000001123904 212220692 /nfs/dbraw/zinc/22/06/92/212220692.db2.gz DZHOATIDOUCBDJ-KAMYIIQDSA-N 1 2 396.310 2.029 50 10 GECALO COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733390 221567971 /nfs/dbraw/zinc/56/79/71/221567971.db2.gz GYZAKIUAEPVEER-OAQYLSRUSA-N 1 2 395.503 2.491 50 10 GECALO O=C(NCc1ccccc1)c1cc2ccccc2c(C[N@@H+]2CCNC(=O)C2)c1O ZINC000023873304 570374505 /nfs/dbraw/zinc/37/45/05/570374505.db2.gz GEYQCOOTCQJAFJ-UHFFFAOYSA-N 1 2 389.455 2.407 50 10 GECALO O=C(NCc1ccccc1)c1cc2ccccc2c(C[N@H+]2CCNC(=O)C2)c1O ZINC000023873304 570374509 /nfs/dbraw/zinc/37/45/09/570374509.db2.gz GEYQCOOTCQJAFJ-UHFFFAOYSA-N 1 2 389.455 2.407 50 10 GECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(CCc4ccccc4)C3=O)CC2)cc1 ZINC000004600346 570387004 /nfs/dbraw/zinc/38/70/04/570387004.db2.gz HBEKVQIOLFSAQH-NRFANRHFSA-N 1 2 393.487 2.187 50 10 GECALO CN(C)c1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2)[NH+]2CCOCC2)cc1 ZINC000022664816 570487639 /nfs/dbraw/zinc/48/76/39/570487639.db2.gz NDPSFKONSIHMDL-FQEVSTJZSA-N 1 2 398.463 2.464 50 10 GECALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(OC)ccc3OC)CC2)cc1 ZINC000055562752 570697263 /nfs/dbraw/zinc/69/72/63/570697263.db2.gz LQEGIYBOZQZSKI-UHFFFAOYSA-N 1 2 385.464 2.473 50 10 GECALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000018116646 221387099 /nfs/dbraw/zinc/38/70/99/221387099.db2.gz MBBYLDIFFVFXDM-FQEVSTJZSA-N 1 2 395.459 2.158 50 10 GECALO CCOC(=O)c1cnn2c1[nH]c(C[NH+]1CCN(c3ccc(F)cc3)CC1)cc2=O ZINC000103246345 136191117 /nfs/dbraw/zinc/19/11/17/136191117.db2.gz BSYHRXFJDWWKOS-UHFFFAOYSA-N 1 2 399.426 2.073 50 10 GECALO O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000013648008 570766303 /nfs/dbraw/zinc/76/63/03/570766303.db2.gz ZKWFMBWSCRDWTM-UHFFFAOYSA-N 1 2 395.503 2.285 50 10 GECALO CCOc1cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)ccc1O ZINC000096935900 212155081 /nfs/dbraw/zinc/15/50/81/212155081.db2.gz TXSLWWMHOYOZRY-FOWTUZBSSA-N 1 2 394.518 2.324 50 10 GECALO COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000022733393 221568912 /nfs/dbraw/zinc/56/89/12/221568912.db2.gz GYZAKIUAEPVEER-NRFANRHFSA-N 1 2 395.503 2.491 50 10 GECALO CC(=O)Nc1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000012767952 221228881 /nfs/dbraw/zinc/22/88/81/221228881.db2.gz PRGIVHVFOOCKCO-VBKFSLOCSA-N 1 2 391.518 2.178 50 10 GECALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CC3)c3cccnc3)CC2)cc1 ZINC000056896140 132447678 /nfs/dbraw/zinc/44/76/78/132447678.db2.gz XGVMFVLRNIYYMD-NRFANRHFSA-N 1 2 380.492 2.480 50 10 GECALO CN(C)c1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCCCC2)cc1 ZINC000065295071 136162724 /nfs/dbraw/zinc/16/27/24/136162724.db2.gz JFHDYTCOXJHTNK-UHFFFAOYSA-N 1 2 393.495 2.199 50 10 GECALO O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100778443 136196014 /nfs/dbraw/zinc/19/60/14/136196014.db2.gz HESSWMWQAKVCBM-GHRIWEEISA-N 1 2 389.415 2.183 50 10 GECALO COc1cc(C)cc(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1O ZINC000049605860 222000371 /nfs/dbraw/zinc/00/03/71/222000371.db2.gz RGJNIWBJRQPYMC-UHFFFAOYSA-N 1 2 382.507 2.277 50 10 GECALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC2(CCCCC2)C1=O ZINC000023652764 570368414 /nfs/dbraw/zinc/36/84/14/570368414.db2.gz ATQCFJUVPPIOFD-UHFFFAOYSA-N 1 2 386.496 2.167 50 10 GECALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)NC2(CCCCC2)C1=O ZINC000023652764 570368417 /nfs/dbraw/zinc/36/84/17/570368417.db2.gz ATQCFJUVPPIOFD-UHFFFAOYSA-N 1 2 386.496 2.167 50 10 GECALO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCOCC2)cc1 ZINC000022664802 570487679 /nfs/dbraw/zinc/48/76/79/570487679.db2.gz WPOKVONCNDXLTH-HXUWFJFHSA-N 1 2 398.463 2.464 50 10 GECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(OC)cc3OC)CC2)cc1 ZINC000055562766 570697330 /nfs/dbraw/zinc/69/73/30/570697330.db2.gz HPMBIQIRTTXXMK-UHFFFAOYSA-N 1 2 385.464 2.473 50 10 GECALO