smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000009322221 539500479 /nfs/dbraw/zinc/50/04/79/539500479.db2.gz HYJXQSBVTSHATN-OALUTQOASA-N 1 2 371.481 2.088 50 10 FECALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000009322221 539500484 /nfs/dbraw/zinc/50/04/84/539500484.db2.gz HYJXQSBVTSHATN-OALUTQOASA-N 1 2 371.481 2.088 50 10 FECALO C[NH+]1CCN(C2=NC(=O)C(=Cc3c[nH]nc3-c3ccccc3)S2)CC1 ZINC000020440246 539674810 /nfs/dbraw/zinc/67/48/10/539674810.db2.gz HRKSMLLVHANNDW-PTNGSMBKSA-N 1 2 353.451 2.294 50 10 FECALO COc1cc(C=C2SC(=S)NC2=O)ccc1CC[NH+]1CCOCC1 ZINC000006735803 204264373 /nfs/dbraw/zinc/26/43/73/204264373.db2.gz OJNJEHDXOKDDTN-RVDMUPIBSA-N 1 2 364.492 2.059 50 10 FECALO CN1CCc2cc([C@@H](CNC(=O)C3CCCC3)[NH+]3CCOCC3)ccc21 ZINC000022733304 206394426 /nfs/dbraw/zinc/39/44/26/206394426.db2.gz FOBBMXOIBVBDAX-HXUWFJFHSA-N 1 2 357.498 2.359 50 10 FECALO O=C(C[N@H+]1C[C@@H](O)C[C@@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557143 549701315 /nfs/dbraw/zinc/70/13/15/549701315.db2.gz IOFNPUNBWZVMQP-MSOLQXFVSA-N 1 2 354.410 2.468 50 10 FECALO O=C(C[N@@H+]1C[C@@H](O)C[C@@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557143 549701316 /nfs/dbraw/zinc/70/13/16/549701316.db2.gz IOFNPUNBWZVMQP-MSOLQXFVSA-N 1 2 354.410 2.468 50 10 FECALO CN1CCc2cc([C@H](CNC(=O)c3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000022733524 206393462 /nfs/dbraw/zinc/39/34/62/206393462.db2.gz PZVZZBNZSXWLMW-NRFANRHFSA-N 1 2 365.477 2.482 50 10 FECALO COc1ccc(N2CCN(c3[nH+]c4c(cc3C(N)=O)CCC4)[C@@H](C)C2)cc1 ZINC000095358689 536702127 /nfs/dbraw/zinc/70/21/27/536702127.db2.gz RNSBSTXZBZCCSX-AWEZNQCLSA-N 1 2 366.465 2.393 50 10 FECALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2[nH+]1 ZINC000110585965 570879925 /nfs/dbraw/zinc/87/99/25/570879925.db2.gz NUBJTUYLTQIACK-GXDHUFHOSA-N 1 2 361.361 2.450 50 10 FECALO CC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000018276166 206325467 /nfs/dbraw/zinc/32/54/67/206325467.db2.gz DYHFVSHAAZMQOT-GHRIWEEISA-N 1 2 368.397 2.468 50 10 FECALO COc1ccc(N2CCN(C(=O)C[N@H+](C)Cc3cccnc3)[C@H](C)C2)cc1 ZINC000072431582 536680568 /nfs/dbraw/zinc/68/05/68/536680568.db2.gz RRZIFNWMBLOOFN-QGZVFWFLSA-N 1 2 368.481 2.259 50 10 FECALO COc1ccc(N2CCN(C(=O)C[N@@H+](C)Cc3cccnc3)[C@H](C)C2)cc1 ZINC000072431582 536680573 /nfs/dbraw/zinc/68/05/73/536680573.db2.gz RRZIFNWMBLOOFN-QGZVFWFLSA-N 1 2 368.481 2.259 50 10 FECALO COc1ccc(N2CC[NH+](CN3C(=O)CC4(CCCC4)C3=O)CC2)cc1 ZINC000023641374 536698987 /nfs/dbraw/zinc/69/89/87/536698987.db2.gz KVWFIBZKGJIMDM-UHFFFAOYSA-N 1 2 357.454 2.094 50 10 FECALO O=C(C[N@H+]1C[C@H](O)C[C@@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557144 549701435 /nfs/dbraw/zinc/70/14/35/549701435.db2.gz IOFNPUNBWZVMQP-QZTJIDSGSA-N 1 2 354.410 2.468 50 10 FECALO O=C(C[N@@H+]1C[C@H](O)C[C@@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557144 549701436 /nfs/dbraw/zinc/70/14/36/549701436.db2.gz IOFNPUNBWZVMQP-QZTJIDSGSA-N 1 2 354.410 2.468 50 10 FECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2cccc(C)c2C)C1=O ZINC000001869011 535508024 /nfs/dbraw/zinc/50/80/24/535508024.db2.gz WJIYJAHOQGLVHG-SSZFMOIBSA-N 1 2 372.469 2.092 50 10 FECALO Cc1ccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCCCC3)C2=O)cc1 ZINC000019949853 539671686 /nfs/dbraw/zinc/67/16/86/539671686.db2.gz ZHUWQXRVXTXZQI-SSZFMOIBSA-N 1 2 356.426 2.378 50 10 FECALO CN1CCc2cc([C@@H](CNC(=O)c3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000022733522 206394630 /nfs/dbraw/zinc/39/46/30/206394630.db2.gz PZVZZBNZSXWLMW-OAQYLSRUSA-N 1 2 365.477 2.482 50 10 FECALO C[C@@H]1C[N@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CCO1 ZINC000024529068 539734227 /nfs/dbraw/zinc/73/42/27/539734227.db2.gz GKKTZVIAJAOIMJ-OAHLLOKOSA-N 1 2 370.449 2.239 50 10 FECALO C[C@@H]1C[N@@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CCO1 ZINC000024529068 539734229 /nfs/dbraw/zinc/73/42/29/539734229.db2.gz GKKTZVIAJAOIMJ-OAHLLOKOSA-N 1 2 370.449 2.239 50 10 FECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000002592366 132383684 /nfs/dbraw/zinc/38/36/84/132383684.db2.gz IOROWXIUKQTYSG-VBKFSLOCSA-N 1 2 372.469 2.010 50 10 FECALO COC(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056896177 136127758 /nfs/dbraw/zinc/12/77/58/136127758.db2.gz VRYPMGUDILFCGY-IBGZPJMESA-N 1 2 370.453 2.310 50 10 FECALO O=C1/C(=C\c2ccc(F)cc2F)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096935894 543000052 /nfs/dbraw/zinc/00/00/52/543000052.db2.gz XAVLELMJRGZYHD-NTEUORMPSA-N 1 2 370.446 2.498 50 10 FECALO CCNc1nc(NNC(=S)Nc2ccc(OC)cc2)nc(NCC)[nH+]1 ZINC000004063905 539375243 /nfs/dbraw/zinc/37/52/43/539375243.db2.gz WPIWMSAAAIOXFW-UHFFFAOYSA-N 1 2 362.463 2.057 50 10 FECALO Cn1c2ccccc2n(C[N@H+](C)Cc2ccc(N3CCOCC3)cc2)c1=O ZINC000012542771 539564271 /nfs/dbraw/zinc/56/42/71/539564271.db2.gz FJLAPKFCJDULDR-UHFFFAOYSA-N 1 2 366.465 2.266 50 10 FECALO Cn1c2ccccc2n(C[N@@H+](C)Cc2ccc(N3CCOCC3)cc2)c1=O ZINC000012542771 539564278 /nfs/dbraw/zinc/56/42/78/539564278.db2.gz FJLAPKFCJDULDR-UHFFFAOYSA-N 1 2 366.465 2.266 50 10 FECALO CN1CCc2cc([C@H](CNC(=O)NC(C)(C)C)[NH+]3CCOCC3)ccc21 ZINC000035597229 207226029 /nfs/dbraw/zinc/22/60/29/207226029.db2.gz SJSSBSIFZXHUCC-SFHVURJKSA-N 1 2 360.502 2.150 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)NC3Cc4ccccc4C3)CC2)cc1 ZINC000054263579 536694525 /nfs/dbraw/zinc/69/45/25/536694525.db2.gz XFUWRUTZRJAIRY-UHFFFAOYSA-N 1 2 365.477 2.101 50 10 FECALO Cc1ccc(C(C)C)c(O)c1C[NH+]1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000095996988 209095186 /nfs/dbraw/zinc/09/51/86/209095186.db2.gz KFQJKFVOCPFHGZ-MRXNPFEDSA-N 1 2 366.527 2.129 50 10 FECALO COc1ccc(NC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000052537666 536766467 /nfs/dbraw/zinc/76/64/67/536766467.db2.gz KQTVZNUGNXDNEM-UHFFFAOYSA-N 1 2 355.438 2.465 50 10 FECALO Oc1cc2c(cc1[C@@H](c1ccc3c(c1)OCO3)[NH+]1CCOCC1)OCO2 ZINC000019909783 539670965 /nfs/dbraw/zinc/67/09/65/539670965.db2.gz BJEIGUUUOWFEKX-LJQANCHMSA-N 1 2 357.362 2.271 50 10 FECALO O=C1/C(=C/c2ccc(F)c(F)c2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000024989222 539746216 /nfs/dbraw/zinc/74/62/16/539746216.db2.gz WWFOHEDQWJWXFR-UVTDQMKNSA-N 1 2 370.446 2.498 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3OC)CC2)cc1 ZINC000055562702 536695244 /nfs/dbraw/zinc/69/52/44/536695244.db2.gz HCIHWNIDRAHPKM-UHFFFAOYSA-N 1 2 355.438 2.465 50 10 FECALO Oc1cc2c(cc1CN1CC[NH+](Cc3ccc4c(c3)CCO4)CC1)OCO2 ZINC000022777270 207821537 /nfs/dbraw/zinc/82/15/37/207821537.db2.gz YJLQGYIKWTYTLE-UHFFFAOYSA-N 1 2 368.433 2.374 50 10 FECALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccccc4)C3=O)CC2)cc1 ZINC000100990626 132233614 /nfs/dbraw/zinc/23/36/14/132233614.db2.gz KNZDJKLFFSHILE-LJQANCHMSA-N 1 2 365.433 2.149 50 10 FECALO COc1cc([N+](=O)[O-])cc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1O ZINC000575442905 571151947 /nfs/dbraw/zinc/15/19/47/571151947.db2.gz WUEZQDRAEKPWOS-AWEZNQCLSA-N 1 2 354.326 2.155 50 10 FECALO CCNc1cc(N2CC[NH+](C)CC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006661491 539433475 /nfs/dbraw/zinc/43/34/75/539433475.db2.gz URCVIKFEQXGGMG-UHFFFAOYSA-N 1 2 364.449 2.228 50 10 FECALO CC[NH+](CC)CCC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595338 539663530 /nfs/dbraw/zinc/66/35/30/539663530.db2.gz CAPPNECGWSHKOZ-ARSNJYAISA-N 1 2 372.469 2.253 50 10 FECALO COc1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCN(C)CC2)cc1 ZINC000020719950 211293169 /nfs/dbraw/zinc/29/31/69/211293169.db2.gz KDCSPKYIRPCERU-HXUWFJFHSA-N 1 2 356.422 2.466 50 10 FECALO CC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000004741488 539391250 /nfs/dbraw/zinc/39/12/50/539391250.db2.gz NAVHBOOZAWCLDD-LCYFTJDESA-N 1 2 352.423 2.458 50 10 FECALO CC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000004741488 539391253 /nfs/dbraw/zinc/39/12/53/539391253.db2.gz NAVHBOOZAWCLDD-LCYFTJDESA-N 1 2 352.423 2.458 50 10 FECALO COc1ccc(N2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)cc1 ZINC000003538966 132385472 /nfs/dbraw/zinc/38/54/72/132385472.db2.gz RRYNGJMCXMUNBI-UHFFFAOYSA-N 1 2 356.451 2.087 50 10 FECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000002425780 535508050 /nfs/dbraw/zinc/50/80/50/535508050.db2.gz NKCRUVHOHMXHCL-DTQAZKPQSA-N 1 2 372.469 2.092 50 10 FECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cc(OC)ccc3OC)S2)CC1 ZINC000013547484 211039712 /nfs/dbraw/zinc/03/97/12/211039712.db2.gz FCBXAANEKVVLFP-VBKFSLOCSA-N 1 2 361.467 2.312 50 10 FECALO O=C1/C(=C/c2cccc(F)c2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012897926 211003499 /nfs/dbraw/zinc/00/34/99/211003499.db2.gz SHIVQYIOADXXPK-KAMYIIQDSA-N 1 2 352.456 2.359 50 10 FECALO COC(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000056896178 136127779 /nfs/dbraw/zinc/12/77/79/136127779.db2.gz VRYPMGUDILFCGY-LJQANCHMSA-N 1 2 370.453 2.310 50 10 FECALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccccn1 ZINC000102074646 222289670 /nfs/dbraw/zinc/28/96/70/222289670.db2.gz PPDRXIKEOXPHDP-RGEXLXHISA-N 1 2 364.405 2.411 50 10 FECALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)cc1 ZINC000020190731 539673596 /nfs/dbraw/zinc/67/35/96/539673596.db2.gz KNZDJKLFFSHILE-IBGZPJMESA-N 1 2 365.433 2.149 50 10 FECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000100759774 132233209 /nfs/dbraw/zinc/23/32/09/132233209.db2.gz IOROWXIUKQTYSG-FOWTUZBSSA-N 1 2 372.469 2.010 50 10 FECALO Cc1ccc(C(C)C)c(O)c1C[NH+]1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000095996989 542986154 /nfs/dbraw/zinc/98/61/54/542986154.db2.gz KFQJKFVOCPFHGZ-INIZCTEOSA-N 1 2 366.527 2.129 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)NCCc3ccccc3)CC2)cc1 ZINC000055060446 536694380 /nfs/dbraw/zinc/69/43/80/536694380.db2.gz FQPQTKZMCWHMPT-UHFFFAOYSA-N 1 2 353.466 2.176 50 10 FECALO COc1ccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000096930743 210241314 /nfs/dbraw/zinc/24/13/14/210241314.db2.gz OHGQDVGQJLCPMW-NTCAYCPXSA-N 1 2 364.492 2.229 50 10 FECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(OC)c3OC)S2)CC1 ZINC000020131387 211267992 /nfs/dbraw/zinc/26/79/92/211267992.db2.gz KFDRUVNHASCURF-QINSGFPZSA-N 1 2 361.467 2.312 50 10 FECALO O=c1cc(C[NH+]2CCN(c3ccccc3O)CC2)c2cc(O)c(O)cc2o1 ZINC000057911484 136130283 /nfs/dbraw/zinc/13/02/83/136130283.db2.gz SAMSAHLNEKLYRX-UHFFFAOYSA-N 1 2 368.389 2.232 50 10 FECALO O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000014242225 220120158 /nfs/dbraw/zinc/12/01/58/220120158.db2.gz OEKFMWJJXHUTAA-KAMYIIQDSA-N 1 2 352.456 2.359 50 10 FECALO COc1ccc(N2CCN(C(=O)C[N@H+](C)Cc3cccnc3)[C@@H](C)C2)cc1 ZINC000072431583 536681526 /nfs/dbraw/zinc/68/15/26/536681526.db2.gz RRZIFNWMBLOOFN-KRWDZBQOSA-N 1 2 368.481 2.259 50 10 FECALO COc1ccc(N2CCN(C(=O)C[N@@H+](C)Cc3cccnc3)[C@@H](C)C2)cc1 ZINC000072431583 536681530 /nfs/dbraw/zinc/68/15/30/536681530.db2.gz RRZIFNWMBLOOFN-KRWDZBQOSA-N 1 2 368.481 2.259 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)NCCc3ccc(F)cc3)CC2)cc1 ZINC000055069615 536694723 /nfs/dbraw/zinc/69/47/23/536694723.db2.gz QAPPWKSXYYYWJE-UHFFFAOYSA-N 1 2 371.456 2.315 50 10 FECALO CC[NH+](CC)CCC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595339 539663405 /nfs/dbraw/zinc/66/34/05/539663405.db2.gz CAPPNECGWSHKOZ-YIQZXQSLSA-N 1 2 372.469 2.253 50 10 FECALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCN(C)CC3)c2O)cc1 ZINC000022854464 539701389 /nfs/dbraw/zinc/70/13/89/539701389.db2.gz PUMZVTZHCYKWQF-UHFFFAOYSA-N 1 2 370.449 2.279 50 10 FECALO COc1cc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)ccc1O ZINC000019908697 220303599 /nfs/dbraw/zinc/30/35/99/220303599.db2.gz RADCFXRBORYSKP-IBGZPJMESA-N 1 2 359.378 2.257 50 10 FECALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCSCC3)c2oc1=O ZINC000095477624 542973614 /nfs/dbraw/zinc/97/36/14/542973614.db2.gz PFHULJPARFAWMZ-UHFFFAOYSA-N 1 2 363.435 2.071 50 10 FECALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000252444089 523265167 /nfs/dbraw/zinc/26/51/67/523265167.db2.gz HYJXQSBVTSHATN-RTBURBONSA-N 1 2 371.481 2.088 50 10 FECALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000252444089 523265179 /nfs/dbraw/zinc/26/51/79/523265179.db2.gz HYJXQSBVTSHATN-RTBURBONSA-N 1 2 371.481 2.088 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)N3CCc4ccccc4C3)CC2)cc1 ZINC000057303707 536695493 /nfs/dbraw/zinc/69/54/93/536695493.db2.gz IAWPKWVVAXZGKY-UHFFFAOYSA-N 1 2 365.477 2.402 50 10 FECALO CN(C)c1ccc(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000013322845 220063782 /nfs/dbraw/zinc/06/37/82/220063782.db2.gz PWPNETUSQSBATQ-UHFFFAOYSA-N 1 2 359.495 2.259 50 10 FECALO O=C1/C(=C\c2cccc(F)c2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096930792 222142485 /nfs/dbraw/zinc/14/24/85/222142485.db2.gz SHIVQYIOADXXPK-SDNWHVSQSA-N 1 2 352.456 2.359 50 10 FECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000001858836 535508241 /nfs/dbraw/zinc/50/82/41/535508241.db2.gz NWRYWOJOLJAFTE-LGMDPLHJSA-N 1 2 372.469 2.092 50 10 FECALO COc1ccc(N2CC[NH+](Cc3nc4ccccc4[nH]c3=O)CC2)cc1 ZINC000033140477 539969520 /nfs/dbraw/zinc/96/95/20/539969520.db2.gz DHXYFVQLKLYFTR-UHFFFAOYSA-N 1 2 350.422 2.254 50 10 FECALO COc1cccc(C2N3CC4(C)C[N@@H+]2CC(c2ccccc2)(C3)[C@@H]4O)c1O ZINC000032124507 539929913 /nfs/dbraw/zinc/92/99/13/539929913.db2.gz SKJBQIFBNOCULN-HARJDGEMSA-N 1 2 366.461 2.349 50 10 FECALO COc1cccc(C2N3CC4(C)C[N@H+]2CC(c2ccccc2)(C3)[C@@H]4O)c1O ZINC000032124507 539929917 /nfs/dbraw/zinc/92/99/17/539929917.db2.gz SKJBQIFBNOCULN-HARJDGEMSA-N 1 2 366.461 2.349 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)NCc3cccc(C)c3)CC2)cc1 ZINC000034685227 539977938 /nfs/dbraw/zinc/97/79/38/539977938.db2.gz VZWMVFLTAIOPRD-UHFFFAOYSA-N 1 2 353.466 2.442 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccnn3C(C)C)CC2)cc1 ZINC000058338373 536695465 /nfs/dbraw/zinc/69/54/65/536695465.db2.gz VGWMURLTPMFWFP-UHFFFAOYSA-N 1 2 357.458 2.233 50 10 FECALO CN1C(=O)C(=Cc2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N(C)C1=S ZINC000002376799 219441021 /nfs/dbraw/zinc/44/10/21/219441021.db2.gz MQVITLBRFOUNSU-UHFFFAOYSA-N 1 2 368.462 2.142 50 10 FECALO COc1ccccc1/C=C1/SC(=S)N(CC[NH+]2CCOCC2)C1=O ZINC000096935898 222143595 /nfs/dbraw/zinc/14/35/95/222143595.db2.gz MBODXSFFYWYAES-NTCAYCPXSA-N 1 2 364.492 2.229 50 10 FECALO O=c1oc2c(ccc(O)c2C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000006759200 539436196 /nfs/dbraw/zinc/43/61/96/539436196.db2.gz WZUAARXBUPHOQP-UHFFFAOYSA-N 1 2 368.433 2.464 50 10 FECALO Cc1oc2c(c1C(=O)NCCCn1cc[nH+]c1)C(=O)c1ccccc1C2=O ZINC000001893208 219420866 /nfs/dbraw/zinc/42/08/66/219420866.db2.gz YIRWPEPEHAEFKN-UHFFFAOYSA-N 1 2 363.373 2.380 50 10 FECALO O=C(C[N@H+]1C[C@H](O)C[C@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557146 549701168 /nfs/dbraw/zinc/70/11/68/549701168.db2.gz IOFNPUNBWZVMQP-ZWKOTPCHSA-N 1 2 354.410 2.468 50 10 FECALO O=C(C[N@@H+]1C[C@H](O)C[C@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557146 549701172 /nfs/dbraw/zinc/70/11/72/549701172.db2.gz IOFNPUNBWZVMQP-ZWKOTPCHSA-N 1 2 354.410 2.468 50 10 FECALO O=C(C[N@H+]1C[C@@H](O)C[C@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557145 549701384 /nfs/dbraw/zinc/70/13/84/549701384.db2.gz IOFNPUNBWZVMQP-ROUUACIJSA-N 1 2 354.410 2.468 50 10 FECALO O=C(C[N@@H+]1C[C@@H](O)C[C@H]1CO)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000254557145 549701388 /nfs/dbraw/zinc/70/13/88/549701388.db2.gz IOFNPUNBWZVMQP-ROUUACIJSA-N 1 2 354.410 2.468 50 10 FECALO COc1cccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)c1 ZINC000012763368 539572528 /nfs/dbraw/zinc/57/25/28/539572528.db2.gz BLZGRFZDUKPSIA-QINSGFPZSA-N 1 2 364.492 2.229 50 10 FECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000100758965 132233156 /nfs/dbraw/zinc/23/31/56/132233156.db2.gz SGCMLXOFEUBYSM-GHRIWEEISA-N 1 2 372.469 2.208 50 10 FECALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)CC2(CCCC2)C1=O ZINC000023642318 539717303 /nfs/dbraw/zinc/71/73/03/539717303.db2.gz BOKWSYRMBSSSHH-UHFFFAOYSA-N 1 2 371.481 2.232 50 10 FECALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)CC2(CCCC2)C1=O ZINC000023642318 539717306 /nfs/dbraw/zinc/71/73/06/539717306.db2.gz BOKWSYRMBSSSHH-UHFFFAOYSA-N 1 2 371.481 2.232 50 10 FECALO COc1cccc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)c1 ZINC000096935889 543000037 /nfs/dbraw/zinc/00/00/37/543000037.db2.gz BLZGRFZDUKPSIA-NTCAYCPXSA-N 1 2 364.492 2.229 50 10 FECALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1 ZINC000091493728 525463546 /nfs/dbraw/zinc/46/35/46/525463546.db2.gz DOVHPANKYBPGQA-UHFFFAOYSA-N 1 2 357.439 2.477 50 10 FECALO COc1ccccc1CC(=O)c1ccc(O)c(C[NH+]2CCN(C)CC2)c1O ZINC000022854467 539701867 /nfs/dbraw/zinc/70/18/67/539701867.db2.gz NSNRVLSKUZSEFK-UHFFFAOYSA-N 1 2 370.449 2.279 50 10 FECALO O=C1/C(=C\c2ccccc2F)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096935897 542999887 /nfs/dbraw/zinc/99/98/87/542999887.db2.gz XMMBFNFFMIVKIL-SDNWHVSQSA-N 1 2 352.456 2.359 50 10 FECALO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100111184 543024256 /nfs/dbraw/zinc/02/42/56/543024256.db2.gz AILSOHJPCWXRQW-SAPNQHFASA-N 1 2 360.433 2.134 50 10 FECALO COc1ccccc1/C=C1\SC(=S)N(CC[NH+]2CCOCC2)C1=O ZINC000012818412 539575453 /nfs/dbraw/zinc/57/54/53/539575453.db2.gz MBODXSFFYWYAES-QINSGFPZSA-N 1 2 364.492 2.229 50 10 FECALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O ZINC000005033039 204186460 /nfs/dbraw/zinc/18/64/60/204186460.db2.gz RZTWLPIREHVXKQ-OLZOCXBDSA-N 1 2 371.393 2.090 50 10 FECALO COc1cc([N+](=O)[O-])cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O ZINC000005033039 204186463 /nfs/dbraw/zinc/18/64/63/204186463.db2.gz RZTWLPIREHVXKQ-OLZOCXBDSA-N 1 2 371.393 2.090 50 10 FECALO CN1CCc2cc([C@@H](CNC(=O)NC(C)(C)C)[NH+]3CCOCC3)ccc21 ZINC000035597230 204324013 /nfs/dbraw/zinc/32/40/13/204324013.db2.gz SJSSBSIFZXHUCC-GOSISDBHSA-N 1 2 360.502 2.150 50 10 FECALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CC(C)C ZINC000009060119 204352420 /nfs/dbraw/zinc/35/24/20/204352420.db2.gz MWGYMCXDPLNUJO-AQTBWJFISA-N 1 2 359.426 2.481 50 10 FECALO O=C1/C(=C\c2ccc(F)c(F)c2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096935901 543000275 /nfs/dbraw/zinc/00/02/75/543000275.db2.gz WWFOHEDQWJWXFR-GXDHUFHOSA-N 1 2 370.446 2.498 50 10 FECALO COc1ccc(N2CCC([N@@H+]3CCn4nc([C@@H](C)O)cc4C3)CC2)cc1 ZINC000218755432 536670846 /nfs/dbraw/zinc/67/08/46/536670846.db2.gz SKPGOABFODUSDU-OAHLLOKOSA-N 1 2 356.470 2.430 50 10 FECALO COc1ccc(N2CCC([N@H+]3CCn4nc([C@@H](C)O)cc4C3)CC2)cc1 ZINC000218755432 536670849 /nfs/dbraw/zinc/67/08/49/536670849.db2.gz SKPGOABFODUSDU-OAHLLOKOSA-N 1 2 356.470 2.430 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)cc1 ZINC000057327152 536694498 /nfs/dbraw/zinc/69/44/98/536694498.db2.gz VAANFLWDPSZCGU-UHFFFAOYSA-N 1 2 351.450 2.407 50 10 FECALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccccn1 ZINC000019894279 539670509 /nfs/dbraw/zinc/67/05/09/539670509.db2.gz PPDRXIKEOXPHDP-XMHGGMMESA-N 1 2 364.405 2.411 50 10 FECALO C[C@@H](C[NH+]1CCOCC1)NC(=O)CSc1ncc(-c2ccccc2)n1C ZINC000058365098 205273545 /nfs/dbraw/zinc/27/35/45/205273545.db2.gz VAMTXUKQHKWXLJ-HNNXBMFYSA-N 1 2 374.510 2.016 50 10 FECALO CCOC(=O)N1CC[NH+](Cc2c(O)cc(C)c3c(C)cc(=O)oc23)CC1 ZINC000020898247 539678088 /nfs/dbraw/zinc/67/80/88/539678088.db2.gz CVOIJWRTIOKAPV-UHFFFAOYSA-N 1 2 360.410 2.390 50 10 FECALO CCOC(=O)CC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1 ZINC000023109624 539706158 /nfs/dbraw/zinc/70/61/58/539706158.db2.gz HGVKVIHFPIHSHG-JQIJEIRASA-N 1 2 373.478 2.228 50 10 FECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100149219 543024565 /nfs/dbraw/zinc/02/45/65/543024565.db2.gz GZVGQOJCEGKQIT-LFIBNONCSA-N 1 2 354.370 2.078 50 10 FECALO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCc3sccc3C1)cc2=O ZINC000103246411 209249016 /nfs/dbraw/zinc/24/90/16/209249016.db2.gz AKGQQTBMWHKVDT-UHFFFAOYSA-N 1 2 358.423 2.231 50 10 FECALO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCc3sccc3C1)cc2=O ZINC000103246411 209249018 /nfs/dbraw/zinc/24/90/18/209249018.db2.gz AKGQQTBMWHKVDT-UHFFFAOYSA-N 1 2 358.423 2.231 50 10 FECALO O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096930785 542999955 /nfs/dbraw/zinc/99/99/55/542999955.db2.gz OEKFMWJJXHUTAA-SDNWHVSQSA-N 1 2 352.456 2.359 50 10 FECALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C/c1cccc2ccccc12 ZINC000020289585 539673693 /nfs/dbraw/zinc/67/36/93/539673693.db2.gz BHJLGXNSQRAQAF-NBVRZTHBSA-N 1 2 367.474 2.420 50 10 FECALO CN1CCNC(=O)C12CC[NH+](Cc1cc(Cl)cc(Cl)c1O)CC2 ZINC000067513750 541473800 /nfs/dbraw/zinc/47/38/00/541473800.db2.gz QDPCJHULRXCKKB-UHFFFAOYSA-N 1 2 358.269 2.095 50 10 FECALO CC[NH+](CC)CCCNC=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000101034235 535507848 /nfs/dbraw/zinc/50/78/48/535507848.db2.gz NWRYWOJOLJAFTE-GHRIWEEISA-N 1 2 372.469 2.092 50 10 FECALO Oc1cc2c(cc1[C@H](c1ccc3c(c1)OCO3)[NH+]1CCOCC1)OCO2 ZINC000019909779 539670642 /nfs/dbraw/zinc/67/06/42/539670642.db2.gz BJEIGUUUOWFEKX-IBGZPJMESA-N 1 2 357.362 2.271 50 10 FECALO COc1ccc(N2CC[NH+](Cc3cc(=O)n4c(C)csc4n3)CC2)cc1 ZINC000039561489 540002375 /nfs/dbraw/zinc/00/23/75/540002375.db2.gz NKNDVDYCDBMUES-UHFFFAOYSA-N 1 2 370.478 2.395 50 10 FECALO CC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000101771957 209230957 /nfs/dbraw/zinc/23/09/57/209230957.db2.gz NAVHBOOZAWCLDD-UKTHLTGXSA-N 1 2 352.423 2.458 50 10 FECALO CC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000101771957 209230959 /nfs/dbraw/zinc/23/09/59/209230959.db2.gz NAVHBOOZAWCLDD-UKTHLTGXSA-N 1 2 352.423 2.458 50 10 FECALO COc1ccc(OC)c2c1C[N@H+](Cc1cc3c(cc1O)OCO3)C[C@@H]2O ZINC000029543387 539856443 /nfs/dbraw/zinc/85/64/43/539856443.db2.gz PCFPQZSIQOTPGE-AWEZNQCLSA-N 1 2 359.378 2.187 50 10 FECALO COc1ccc(OC)c2c1C[N@@H+](Cc1cc3c(cc1O)OCO3)C[C@@H]2O ZINC000029543387 539856445 /nfs/dbraw/zinc/85/64/45/539856445.db2.gz PCFPQZSIQOTPGE-AWEZNQCLSA-N 1 2 359.378 2.187 50 10 FECALO CCOC(=O)CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000019946488 520681719 /nfs/dbraw/zinc/68/17/19/520681719.db2.gz HGVKVIHFPIHSHG-PEZBUJJGSA-N 1 2 373.478 2.228 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000034685222 539977687 /nfs/dbraw/zinc/97/76/87/539977687.db2.gz MWBVHMOVUOBYKL-UHFFFAOYSA-N 1 2 357.429 2.273 50 10 FECALO COc1cc(O)c(C[NH+]2CCN(C(=O)OC(C)(C)C)CC2)cc1OC ZINC000089662298 542768235 /nfs/dbraw/zinc/76/82/35/542768235.db2.gz LWBFPNDQZKTBGC-UHFFFAOYSA-N 1 2 352.431 2.462 50 10 FECALO O=C1/C(=C/c2ccccc2F)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012763385 539572696 /nfs/dbraw/zinc/57/26/96/539572696.db2.gz XMMBFNFFMIVKIL-KAMYIIQDSA-N 1 2 352.456 2.359 50 10 FECALO COc1ccccc1CC(=O)c1ccc(O)c(C[NH+]2CCOCC2)c1O ZINC000023135361 539707738 /nfs/dbraw/zinc/70/77/38/539707738.db2.gz AFHDTLYNHPFIOL-UHFFFAOYSA-N 1 2 357.406 2.364 50 10 FECALO COc1ccc(N2CCC([N@@H+]3CCn4nc([C@H](C)O)cc4C3)CC2)cc1 ZINC000218755483 536669944 /nfs/dbraw/zinc/66/99/44/536669944.db2.gz SKPGOABFODUSDU-HNNXBMFYSA-N 1 2 356.470 2.430 50 10 FECALO COc1ccc(N2CCC([N@H+]3CCn4nc([C@H](C)O)cc4C3)CC2)cc1 ZINC000218755483 536669952 /nfs/dbraw/zinc/66/99/52/536669952.db2.gz SKPGOABFODUSDU-HNNXBMFYSA-N 1 2 356.470 2.430 50 10 FECALO O=C1/C(=C/c2ccc(F)cc2F)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012766474 539572830 /nfs/dbraw/zinc/57/28/30/539572830.db2.gz XAVLELMJRGZYHD-ZROIWOOFSA-N 1 2 370.446 2.498 50 10 FECALO CS(=O)(=O)N1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000024528814 539733931 /nfs/dbraw/zinc/73/39/31/539733931.db2.gz QTUNWUCJAGTXLJ-UHFFFAOYSA-N 1 2 354.859 2.276 50 10 FECALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2[nH+]1 ZINC000008535816 132260086 /nfs/dbraw/zinc/26/00/86/132260086.db2.gz NUBJTUYLTQIACK-UVTDQMKNSA-N 1 2 361.361 2.450 50 10 FECALO O=c1ccc2ccc(O)c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000524729843 562233262 /nfs/dbraw/zinc/23/32/62/562233262.db2.gz LPQUYTXQOLXAGW-HIFRSBDPSA-N 1 2 364.401 2.280 50 10 FECALO O=c1ccc2ccc(O)c(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2o1 ZINC000524729843 562233263 /nfs/dbraw/zinc/23/32/63/562233263.db2.gz LPQUYTXQOLXAGW-HIFRSBDPSA-N 1 2 364.401 2.280 50 10 FECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)S2)CC1 ZINC000019720176 211250894 /nfs/dbraw/zinc/25/08/94/211250894.db2.gz JXIANOOQEPDHNU-VBKFSLOCSA-N 1 2 361.467 2.312 50 10 FECALO COc1ccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000014142036 211078246 /nfs/dbraw/zinc/07/82/46/211078246.db2.gz OHGQDVGQJLCPMW-QINSGFPZSA-N 1 2 364.492 2.229 50 10 FECALO COc1ccc(N2CC[NH+](CC(=O)Nc3cccc(OC)c3)CC2)cc1 ZINC000055060295 536694756 /nfs/dbraw/zinc/69/47/56/536694756.db2.gz ZURBATDZFLXNMK-UHFFFAOYSA-N 1 2 355.438 2.465 50 10 FECALO COc1cc([N+](=O)[O-])cc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)c1O ZINC000575442906 571151987 /nfs/dbraw/zinc/15/19/87/571151987.db2.gz WUEZQDRAEKPWOS-CQSZACIVSA-N 1 2 354.326 2.155 50 10 FECALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1cccnc1 ZINC000004741357 539391486 /nfs/dbraw/zinc/39/14/86/539391486.db2.gz XMPXXCUXWFOKQB-RGEXLXHISA-N 1 2 364.405 2.411 50 10 FECALO O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000019949961 539671747 /nfs/dbraw/zinc/67/17/47/539671747.db2.gz LTBLOUIFVSOLGU-SEYXRHQNSA-N 1 2 360.389 2.208 50 10 FECALO Cc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000013371816 211031709 /nfs/dbraw/zinc/03/17/09/211031709.db2.gz QLJHZCSLUGPSDP-GZTJUZNOSA-N 1 2 366.421 2.252 50 10 FECALO COc1ccc(CNC(=O)C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000057362849 536868916 /nfs/dbraw/zinc/86/89/16/536868916.db2.gz MIAQDCWKCFTTHY-UHFFFAOYSA-N 1 2 369.465 2.142 50 10 FECALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3CCOCC3)c2O)cc1 ZINC000023135360 210234943 /nfs/dbraw/zinc/23/49/43/210234943.db2.gz RMEYZDNGILBNQN-UHFFFAOYSA-N 1 2 357.406 2.364 50 10 FECALO Cc1ccn2c(c1)[nH+]c(-c1cccs1)c2NC=C1C(=O)NC(=O)NC1=O ZINC000006585457 539430931 /nfs/dbraw/zinc/43/09/31/539430931.db2.gz QMNOMYIWEOBYMT-UHFFFAOYSA-N 1 2 367.390 2.033 50 10 FECALO COc1cc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)ccc1O ZINC000019908694 211262445 /nfs/dbraw/zinc/26/24/45/211262445.db2.gz RADCFXRBORYSKP-LJQANCHMSA-N 1 2 359.378 2.257 50 10 FECALO CCOc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1OC ZINC000009188909 539498632 /nfs/dbraw/zinc/49/86/32/539498632.db2.gz HWLPPUJOUXQIEN-VBKFSLOCSA-N 1 2 361.467 2.312 50 10 FECALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000023642303 539717934 /nfs/dbraw/zinc/71/79/34/539717934.db2.gz HYJXQSBVTSHATN-KDURUIRLSA-N 1 2 371.481 2.088 50 10 FECALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000023642303 539717936 /nfs/dbraw/zinc/71/79/36/539717936.db2.gz HYJXQSBVTSHATN-KDURUIRLSA-N 1 2 371.481 2.088 50 10 FECALO C[C@H]1C[N@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CCO1 ZINC000024529071 539734078 /nfs/dbraw/zinc/73/40/78/539734078.db2.gz GKKTZVIAJAOIMJ-HNNXBMFYSA-N 1 2 370.449 2.239 50 10 FECALO C[C@H]1C[N@@H+](Cc2c(O)c(C(=O)N3CCOCC3)cc3ccccc32)CCO1 ZINC000024529071 539734080 /nfs/dbraw/zinc/73/40/80/539734080.db2.gz GKKTZVIAJAOIMJ-HNNXBMFYSA-N 1 2 370.449 2.239 50 10 FECALO CN(CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1cccc[nH+]1 ZINC000020388189 522903580 /nfs/dbraw/zinc/90/35/80/522903580.db2.gz BMJGZYVMFUVWKE-UHFFFAOYSA-N 1 2 366.377 2.187 50 10 FECALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]Cc3ccncc3)c2oc1=O ZINC000006719381 539435219 /nfs/dbraw/zinc/43/52/19/539435219.db2.gz OTKWAONTAAUEBD-UHFFFAOYSA-N 1 2 368.389 2.207 50 10 FECALO CN1CCc2cc([C@H](CNC(=O)C3CCCC3)[NH+]3CCOCC3)ccc21 ZINC000022733307 220395991 /nfs/dbraw/zinc/39/59/91/220395991.db2.gz FOBBMXOIBVBDAX-FQEVSTJZSA-N 1 2 357.498 2.359 50 10 FECALO CC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000100095544 222235551 /nfs/dbraw/zinc/23/55/51/222235551.db2.gz DYHFVSHAAZMQOT-LGMDPLHJSA-N 1 2 368.397 2.468 50 10 FECALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)CC1 ZINC000019842489 220301121 /nfs/dbraw/zinc/30/11/21/220301121.db2.gz VEHGVJOOAMNQMB-WJDWOHSUSA-N 1 2 361.467 2.312 50 10 FECALO C[C@H](C[NH+]1CCOCC1)NC(=O)CSc1ncc(-c2ccccc2)n1C ZINC000058365099 221115972 /nfs/dbraw/zinc/11/59/72/221115972.db2.gz VAMTXUKQHKWXLJ-OAHLLOKOSA-N 1 2 374.510 2.016 50 10 FECALO CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000100149218 222237609 /nfs/dbraw/zinc/23/76/09/222237609.db2.gz GZVGQOJCEGKQIT-WJDWOHSUSA-N 1 2 354.370 2.078 50 10 FECALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000002355683 132383281 /nfs/dbraw/zinc/38/32/81/132383281.db2.gz SGCMLXOFEUBYSM-LGMDPLHJSA-N 1 2 372.469 2.208 50 10 FECALO O=C1N=C(N2CC[NH+](CCO)CC2)S/C1=C\c1cccc2ccccc12 ZINC000008569706 263355981 /nfs/dbraw/zinc/35/59/81/263355981.db2.gz BHJLGXNSQRAQAF-JXAWBTAJSA-N 1 2 367.474 2.420 50 10 FECALO COc1cccc(C2N3CC4(C)C[N@@H+]2CC(c2ccccc2)(C3)[C@H]4O)c1O ZINC000035585755 539983445 /nfs/dbraw/zinc/98/34/45/539983445.db2.gz SKJBQIFBNOCULN-YPBFCJAHSA-N 1 2 366.461 2.349 50 10 FECALO COc1cccc(C2N3CC4(C)C[N@H+]2CC(c2ccccc2)(C3)[C@H]4O)c1O ZINC000035585755 539983450 /nfs/dbraw/zinc/98/34/50/539983450.db2.gz SKJBQIFBNOCULN-YPBFCJAHSA-N 1 2 366.461 2.349 50 10 FECALO CCOc1cc(/C=C2\SC(N3CC[NH+](CC)CC3)=NC2=O)ccc1O ZINC000019808770 520636165 /nfs/dbraw/zinc/63/61/65/520636165.db2.gz KRYUCQDBHHMQBU-VBKFSLOCSA-N 1 2 361.467 2.399 50 10 FECALO COc1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCN(C)CC2)cc1 ZINC000020719954 220338431 /nfs/dbraw/zinc/33/84/31/220338431.db2.gz KDCSPKYIRPCERU-FQEVSTJZSA-N 1 2 356.422 2.466 50 10 FECALO COc1ccc(N2CCN(c3[nH+]c4c(cc3C(N)=O)CCC4)[C@H](C)C2)cc1 ZINC000095358688 536702488 /nfs/dbraw/zinc/70/24/88/536702488.db2.gz RNSBSTXZBZCCSX-CQSZACIVSA-N 1 2 366.465 2.393 50 10 FECALO COc1ccc(OC)c2c1C[N@H+](Cc1cc3c(cc1O)OCO3)C[C@H]2O ZINC000029543388 539856861 /nfs/dbraw/zinc/85/68/61/539856861.db2.gz PCFPQZSIQOTPGE-CQSZACIVSA-N 1 2 359.378 2.187 50 10 FECALO COc1ccc(OC)c2c1C[N@@H+](Cc1cc3c(cc1O)OCO3)C[C@H]2O ZINC000029543388 539856867 /nfs/dbraw/zinc/85/68/67/539856867.db2.gz PCFPQZSIQOTPGE-CQSZACIVSA-N 1 2 359.378 2.187 50 10 FECALO