smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cccc(Cl)c2[O-])CC1 ZINC000179617766 532238141 /nfs/dbraw/zinc/23/81/41/532238141.db2.gz WLVUFNVSTCPJQI-UHFFFAOYSA-N -1 0 385.873 2.157 20 10 GECDRM CC(=O)NC1CN(Cc2cc(Br)cc(Br)c2[O-])C1 ZINC000297410700 532588343 /nfs/dbraw/zinc/58/83/43/532588343.db2.gz LJNHECJLKGECPV-UHFFFAOYSA-N -1 0 378.064 2.238 20 10 GECDRM C[C@@H](NC(=O)N1CCC[C@@H](CC(=O)[O-])C1)c1ccc(N2CCOCC2)cc1 ZINC000818029112 597058842 /nfs/dbraw/zinc/05/88/42/597058842.db2.gz QHTYHDUNZHEIGY-CVEARBPZSA-N -1 0 375.469 2.481 20 10 GECDRM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)c3ccc(C(=O)[O-])cc3)cc2)C1 ZINC000821345335 598155046 /nfs/dbraw/zinc/15/50/46/598155046.db2.gz WZAULIJCRWLTOP-KRWDZBQOSA-N -1 0 381.432 2.017 20 10 GECDRM C[C@H]1CN(c2ccc(CNC(=O)NCCCCC(=O)[O-])cc2F)C[C@H](C)O1 ZINC000820251693 598166487 /nfs/dbraw/zinc/16/64/87/598166487.db2.gz DTCZOSULIDIVRD-KBPBESRZSA-N -1 0 381.448 2.493 20 10 GECDRM Cc1sc([N-]S(=O)(=O)c2ccc(-c3nn[nH]n3)nc2)nc1-c1ccccc1 ZINC000737561560 598439023 /nfs/dbraw/zinc/43/90/23/598439023.db2.gz FUPCMPZUSQWIKK-UHFFFAOYSA-N -1 0 399.461 2.494 20 10 GECDRM COc1ccc(N2CCN(C(=O)Cc3[nH]c(C(C)=O)c(C)c3C(=O)[O-])CC2)cc1 ZINC000738020846 599748805 /nfs/dbraw/zinc/74/88/05/599748805.db2.gz GGFVUIWIRUQQDM-UHFFFAOYSA-N -1 0 399.447 2.124 20 10 GECDRM COc1ccc(O)c([C@@H](C)NC(=O)C(=O)Nc2ccc(CCC(=O)[O-])cc2)c1 ZINC000738042487 599881971 /nfs/dbraw/zinc/88/19/71/599881971.db2.gz XQDTYSOMGOSEMV-GFCCVEGCSA-N -1 0 386.404 2.234 20 10 GECDRM COc1ccc(N2CCN(S(=O)(=O)c3cccc(C(=O)[O-])c3C)CC2)cc1 ZINC000738020429 599930040 /nfs/dbraw/zinc/93/00/40/599930040.db2.gz DLWMPMDWUHRGOO-UHFFFAOYSA-N -1 0 390.461 2.213 20 10 GECDRM Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)[O-])CCC3)c(O)c1O ZINC000738259114 599998838 /nfs/dbraw/zinc/99/88/38/599998838.db2.gz ZHAIPCTYFZORPO-UHFFFAOYSA-N -1 0 391.401 2.450 20 10 GECDRM CN(C)c1ccc(CN(C)C(=O)CN2Cc3ccccc3C[C@H]2C(=O)[O-])cc1 ZINC000737477412 600031860 /nfs/dbraw/zinc/03/18/60/600031860.db2.gz SEPCYGGTITXIET-FQEVSTJZSA-N -1 0 381.476 2.223 20 10 GECDRM O=C([O-])C1=S=C(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C=C1 ZINC000739468105 600144532 /nfs/dbraw/zinc/14/45/32/600144532.db2.gz FMAYLISPAFDJQL-UHFFFAOYSA-N -1 0 383.307 2.175 20 10 GECDRM COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)[C@@H]3C[C@H]3C(=O)[O-])c2C)cc1 ZINC000737676064 600173386 /nfs/dbraw/zinc/17/33/86/600173386.db2.gz AHDMNYJFASJQQI-IAGOWNOFSA-N -1 0 399.399 2.327 20 10 GECDRM COc1ccc(N2CCN(C(=O)CN(C)[C@H](C(=O)[O-])c3ccccc3)CC2)cc1 ZINC000738022174 600210556 /nfs/dbraw/zinc/21/05/56/600210556.db2.gz LTTKHTHPTFWTCB-NRFANRHFSA-N -1 0 397.475 2.102 20 10 GECDRM Cc1nn(C)c(C)c1CN1CCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000738911466 600214210 /nfs/dbraw/zinc/21/42/10/600214210.db2.gz RHMZEQCABKZMNX-FNORWQNLSA-N -1 0 399.451 2.365 20 10 GECDRM CN1CCCc2cc(CNC(=O)C(=O)Nc3ccc(F)c(C(=O)[O-])c3)ccc21 ZINC000737516501 600317170 /nfs/dbraw/zinc/31/71/70/600317170.db2.gz BEXCIEVWGWTLGS-UHFFFAOYSA-N -1 0 385.395 2.161 20 10 GECDRM C[C@@H](NC(=O)N1CCC2(C[C@H]2C(=O)[O-])CC1)c1ccc(N2CCOCC2)cc1 ZINC000736640937 600349435 /nfs/dbraw/zinc/34/94/35/600349435.db2.gz AHTRBEKAICDZSF-QAPCUYQASA-N -1 0 387.480 2.481 20 10 GECDRM CN(C)c1ccc([C@H](CNC(=O)[C@H]2C[C@H]2C(=O)[O-])NC(=O)OC(C)(C)C)cc1 ZINC000830635214 600899940 /nfs/dbraw/zinc/89/99/40/600899940.db2.gz JZHOUTSMSYHHGN-XHSDSOJGSA-N -1 0 391.468 2.155 20 10 GECDRM CN(C)c1ccc2c(c1)OCCN2S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000830644403 600988105 /nfs/dbraw/zinc/98/81/05/600988105.db2.gz YNXYJIAVFDPECD-UHFFFAOYSA-N -1 0 380.397 2.178 20 10 GECDRM COc1ccc(O)c(CNC(=O)Nc2cc(C(=O)[O-])cc(OC)c2OC)c1 ZINC000832424448 601083091 /nfs/dbraw/zinc/08/30/91/601083091.db2.gz FGCSPGYEWNUTMQ-UHFFFAOYSA-N -1 0 376.365 2.438 20 10 GECDRM CN(C)c1ccc(CNS(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1F ZINC000830639540 601230948 /nfs/dbraw/zinc/23/09/48/601230948.db2.gz ILWRAOODEYAQLN-UXBLZVDNSA-N -1 0 378.425 2.468 20 10 GECDRM O=C([O-])Nc1cccc(NC(=O)C(=O)NCCCSc2nccs2)c1 ZINC000833291278 601363841 /nfs/dbraw/zinc/36/38/41/601363841.db2.gz JBRGCIBTCGLEPA-UHFFFAOYSA-N -1 0 380.451 2.470 20 10 GECDRM CNC(=O)[C@@H](C)CN(C)CC(=O)c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C ZINC000830974647 601379244 /nfs/dbraw/zinc/37/92/44/601379244.db2.gz DJUGIXRVKWZBBE-ZDUSSCGKSA-N -1 0 385.464 2.289 20 10 GECDRM O=C([O-])[C@H]1CCCCN1CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000833107533 601578570 /nfs/dbraw/zinc/57/85/70/601578570.db2.gz YWNISZIEPSXRON-QGZVFWFLSA-N -1 0 392.411 2.340 20 10 GECDRM CCC[C@H](NC(=O)[O-])C(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 ZINC000739316790 601871031 /nfs/dbraw/zinc/87/10/31/601871031.db2.gz ONKGGFGXXGTBOC-IOASZLSFSA-N -1 0 381.448 2.492 20 10 GECDRM COc1ccc(N2CCCN(C(=O)[C@H](CCSC)NC(=O)[O-])CC2)cc1 ZINC000739911211 601880889 /nfs/dbraw/zinc/88/08/89/601880889.db2.gz YOBGRIXAMRMFAI-INIZCTEOSA-N -1 0 381.498 2.123 20 10 GECDRM O=C([O-])Nc1ccc(NC(=O)C(=O)NCc2ccc(N3CCCC3)cc2)cn1 ZINC000740704768 602087837 /nfs/dbraw/zinc/08/78/37/602087837.db2.gz CNQMBCICEPPLSE-UHFFFAOYSA-N -1 0 383.408 2.027 20 10 GECDRM C[C@@H](NC(=O)N1CCC[C@@H](CNC(=O)[O-])C1)c1ccc(N2CCOCC2)cc1 ZINC000738974469 602141322 /nfs/dbraw/zinc/14/13/22/602141322.db2.gz KEYYSJFTPJITTD-CVEARBPZSA-N -1 0 390.484 2.273 20 10 GECDRM O=C([O-])N1CCC(CNC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)CC1 ZINC000740504209 602163421 /nfs/dbraw/zinc/16/34/21/602163421.db2.gz TYSREZVFKPQCGU-KRWDZBQOSA-N -1 0 391.468 2.473 20 10 GECDRM COc1ccc(N2CCC(NC(=O)N3CCCN(C(=O)[O-])CC3)CC2)cc1 ZINC000738098012 602283854 /nfs/dbraw/zinc/28/38/54/602283854.db2.gz LQNJYDLFZCOISP-UHFFFAOYSA-N -1 0 376.457 2.059 20 10 GECDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[O-] ZINC000739710947 602355260 /nfs/dbraw/zinc/35/52/60/602355260.db2.gz WEPJAYVDVGKLFO-FQEVSTJZSA-N -1 0 397.475 2.361 20 10 GECDRM O=C([O-])N1CCC[C@H]1CNC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000740410181 602616486 /nfs/dbraw/zinc/61/64/86/602616486.db2.gz BTTCGBFMSFRPSI-JKSUJKDBSA-N -1 0 377.441 2.225 20 10 GECDRM COc1ccc(N2CCC(NC(=O)c3csc(CNC(=O)[O-])n3)CC2)cc1 ZINC000739911013 602702893 /nfs/dbraw/zinc/70/28/93/602702893.db2.gz VCLUCDZLRJKUIS-UHFFFAOYSA-N -1 0 390.465 2.318 20 10 GECDRM CC(C)[C@H](CNC(=O)NCc1ccc(N2CCSCC2)cc1)NC(=O)[O-] ZINC000738780233 602797208 /nfs/dbraw/zinc/79/72/08/602797208.db2.gz CTCKZOPZLWRIPZ-INIZCTEOSA-N -1 0 380.514 2.331 20 10 GECDRM CC(C)[C@@H](CNC(=O)NCc1ccc(N2CCSCC2)cc1)NC(=O)[O-] ZINC000738780235 602797235 /nfs/dbraw/zinc/79/72/35/602797235.db2.gz CTCKZOPZLWRIPZ-MRXNPFEDSA-N -1 0 380.514 2.331 20 10 GECDRM CN(c1ccc(CNC(=O)[C@@H]2COCCN2C(=O)[O-])cc1)C1CCCCC1 ZINC000739721043 602867007 /nfs/dbraw/zinc/86/70/07/602867007.db2.gz RWQPFSCPAZFLGP-SFHVURJKSA-N -1 0 375.469 2.451 20 10 GECDRM COc1ccc(N2CCC(NC(=O)N3CC[C@H](NC(=O)[O-])[C@@H](C)C3)CC2)cc1 ZINC000739909029 602939907 /nfs/dbraw/zinc/93/99/07/602939907.db2.gz JMRJGRJELOXXQK-KSSFIOAISA-N -1 0 390.484 2.352 20 10 GECDRM O=C([O-])Nc1ccc(NC(=O)C(=O)NCc2ccc(N3CC=CC3)cc2)cc1 ZINC000738662949 602956999 /nfs/dbraw/zinc/95/69/99/602956999.db2.gz DXAVODCBEZFNNA-UHFFFAOYSA-N -1 0 380.404 2.408 20 10 GECDRM CN(C)c1ccc([C@H](CNC(=O)c2cccc3c2OCCO3)NC(=O)[O-])cc1 ZINC000828063189 603027818 /nfs/dbraw/zinc/02/78/18/603027818.db2.gz BMAQNILZZJROEI-INIZCTEOSA-N -1 0 385.420 2.263 20 10 GECDRM CN(C)c1ccc([C@H](CNC(=O)[C@H]2COc3ccccc3C2)NC(=O)[O-])cc1 ZINC000828055417 603030195 /nfs/dbraw/zinc/03/01/95/603030195.db2.gz HKTMGQHRGMNRLE-AEFFLSMTSA-N -1 0 383.448 2.429 20 10 GECDRM CN(C)c1ccc([C@H](CNC(=O)c2ccc3[nH]c(=O)oc3c2)NC(=O)[O-])cc1 ZINC000828063718 603032315 /nfs/dbraw/zinc/03/23/15/603032315.db2.gz HUCHLJJSKDGHGZ-HNNXBMFYSA-N -1 0 384.392 2.338 20 10 GECDRM CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc3c(c2)CCO3)NC(=O)[O-])cc1 ZINC000828063710 603032378 /nfs/dbraw/zinc/03/23/78/603032378.db2.gz HPCXGAVMJFTWRU-GOSISDBHSA-N -1 0 383.448 2.355 20 10 GECDRM Cn1cc(N2CCC[C@H](N3CCCc4cc(CNC(=O)[O-])ccc43)C2=O)cn1 ZINC000740292137 603342082 /nfs/dbraw/zinc/34/20/82/603342082.db2.gz RMEQMVUMHJLGSV-SFHVURJKSA-N -1 0 383.452 2.136 20 10 GECDRM CNC(=O)c1cncc(/C=C/C(=O)N2CCCN(C(=O)[O-])c3ccccc32)c1 ZINC000739747992 603430854 /nfs/dbraw/zinc/43/08/54/603430854.db2.gz NIAOIVBYGKTIMB-BQYQJAHWSA-N -1 0 380.404 2.376 20 10 GECDRM O=C([O-])N[C@@H]1CCC[C@H](C(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)C1 ZINC000832325741 603496617 /nfs/dbraw/zinc/49/66/17/603496617.db2.gz OBDXCFRUYBYEDF-LSDHHAIUSA-N -1 0 393.459 2.229 20 10 GECDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C1(CNC(=O)[O-])CCCC1 ZINC000828359910 603619201 /nfs/dbraw/zinc/61/92/01/603619201.db2.gz JCRYNSCFHRVAGQ-UHFFFAOYSA-N -1 0 375.469 2.310 20 10 GECDRM C[C@H](NC(=O)[C@@H]1[C@H](C)OC(C)(C)N1C(=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000825084033 603698358 /nfs/dbraw/zinc/69/83/58/603698358.db2.gz SMDAVGMJCKQOAU-ZQIUZPCESA-N -1 0 391.468 2.204 20 10 GECDRM CN(C)c1ccc([C@@H](CNC(=O)[C@@](C)(O)Cc2ccccc2)NC(=O)[O-])cc1 ZINC000828057129 603854182 /nfs/dbraw/zinc/85/41/82/603854182.db2.gz ZSKATLUVNSPZDA-NQIIRXRSSA-N -1 0 385.464 2.171 20 10 GECDRM COc1cccc(CNC(=O)NC[C@@H](NC(=O)[O-])c2ccccc2OC)c1O ZINC000829598933 604022458 /nfs/dbraw/zinc/02/24/58/604022458.db2.gz RQGDTNZALHUYDS-CQSZACIVSA-N -1 0 389.408 2.218 20 10 GECDRM CCN(Cc1cc(Br)ccc1O)C(=O)CN(CCOC)C(=O)[O-] ZINC000827156093 604028625 /nfs/dbraw/zinc/02/86/25/604028625.db2.gz BAFXAWHEVYPBCJ-UHFFFAOYSA-N -1 0 389.246 2.130 20 10 GECDRM Cc1cc(N(C)C)ccc1CNC(=O)N1CCC(OCCCNC(=O)[O-])CC1 ZINC000830073241 604140091 /nfs/dbraw/zinc/14/00/91/604140091.db2.gz ORYONMZTWGYTRM-UHFFFAOYSA-N -1 0 392.500 2.409 20 10 GECDRM CS(=O)(=O)Nc1ccc(O)c(C(=O)N[C@@H](CCC(=O)[O-])c2ccccc2)c1 ZINC000833737669 604707917 /nfs/dbraw/zinc/70/79/17/604707917.db2.gz JLRBNBAPLYIJII-HNNXBMFYSA-N -1 0 392.433 2.100 20 10 GECDRM CC[C@@H]1CN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])C[C@H]1N1CCOCC1 ZINC000829161598 604781443 /nfs/dbraw/zinc/78/14/43/604781443.db2.gz OKLBIAFMYWHCRP-CLUARGJDSA-N -1 0 375.425 2.240 20 10 GECDRM CN(C)c1ccc(CN(C)C(=O)CN2CCc3ccccc3[C@@H]2C(=O)[O-])cc1 ZINC000833695123 604952532 /nfs/dbraw/zinc/95/25/32/604952532.db2.gz HXYGDUJORANOBT-OAQYLSRUSA-N -1 0 381.476 2.395 20 10 GECDRM CC(C)Cc1nnc(NC(=O)CN(C)c2ccc(OCC(=O)[O-])cc2)s1 ZINC000833494519 605436744 /nfs/dbraw/zinc/43/67/44/605436744.db2.gz SALPBXDWBZBMJY-UHFFFAOYSA-N -1 0 378.454 2.275 20 10 GECDRM CC(C)NC(=O)c1ccccc1NC(=O)CN(C)c1ccc(OCC(=O)[O-])cc1 ZINC000833502834 605436947 /nfs/dbraw/zinc/43/69/47/605436947.db2.gz XUTIFPKIZVUGPT-UHFFFAOYSA-N -1 0 399.447 2.363 20 10 GECDRM COc1ccc(N2CCCN(C(=O)C[C@H]3CSCCN3C(=O)[O-])CC2)cc1 ZINC000829423927 605616712 /nfs/dbraw/zinc/61/67/12/605616712.db2.gz KUAXQMJNGNYRKJ-INIZCTEOSA-N -1 0 393.509 2.219 20 10 GECDRM O=S(=O)([N-]c1nc(-c2cccnc2)cs1)c1ccc(-c2nn[nH]n2)cc1 ZINC000823589060 606362464 /nfs/dbraw/zinc/36/24/64/606362464.db2.gz KPQHYVKDOXRGJU-UHFFFAOYSA-N -1 0 385.434 2.186 20 10 GECDRM CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(N3CCCC3)c2)cc1 ZINC000111995259 643351547 /nfs/dbraw/zinc/35/15/47/643351547.db2.gz HYGCONGAZAPLOL-UHFFFAOYSA-N -1 0 380.491 2.491 20 10 GECDRM Cn1cc(S(=O)(=O)[N-]c2nc(-c3ccc(F)cc3)cs2)cc1C(N)=O ZINC000124525173 643687218 /nfs/dbraw/zinc/68/72/18/643687218.db2.gz UILVDIKGBOPOPJ-UHFFFAOYSA-N -1 0 380.426 2.187 20 10 GECDRM CC(=O)C[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000271222754 646183409 /nfs/dbraw/zinc/18/34/09/646183409.db2.gz BIUWAMQGLMSGJO-SNVBAGLBSA-N -1 0 382.463 2.352 20 10 GECDRM O=C(c1cc([N-]S(=O)(=O)c2cccs2)ccc1O)N1C[C@@H](F)[C@@H](F)C1 ZINC000295565954 647234157 /nfs/dbraw/zinc/23/41/57/647234157.db2.gz AKDOZTKIEBZSGK-TXEJJXNPSA-N -1 0 388.417 2.387 20 10 GECDRM COC(=O)c1ccc(-c2csc([N-]S(=O)(=O)c3ccn(C)n3)n2)cc1 ZINC000727243750 651516292 /nfs/dbraw/zinc/51/62/92/651516292.db2.gz FDDPTVSYQMSNLU-UHFFFAOYSA-N -1 0 378.435 2.131 20 10 GECDRM Cn1ccc(S(=O)(=O)[N-]c2nc(-c3ccc4c(c3)OCCO4)cs2)n1 ZINC000727243598 651516335 /nfs/dbraw/zinc/51/63/35/651516335.db2.gz ARKNMYJXJDVSQZ-UHFFFAOYSA-N -1 0 378.435 2.116 20 10 GECDRM Cn1cc(-c2csc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)OC4)n2)cn1 ZINC000743049213 652011350 /nfs/dbraw/zinc/01/13/50/652011350.db2.gz CJPNKDVZADBLNU-UHFFFAOYSA-N -1 0 376.419 2.015 20 10 GECDRM COC(=O)c1csc(S(=O)(=O)[N-]c2nc(-c3cnn(C)c3)cs2)c1 ZINC000743049172 652011441 /nfs/dbraw/zinc/01/14/41/652011441.db2.gz AEAXHWZZTYCHKM-UHFFFAOYSA-N -1 0 384.464 2.193 20 10 GECDRM COC(=O)c1cc(OC)c(S(=O)(=O)[N-]c2ccc(O)cc2C(C)=O)s1 ZINC000766047446 652863209 /nfs/dbraw/zinc/86/32/09/652863209.db2.gz IWDFBWSGOQOUMO-UHFFFAOYSA-N -1 0 385.419 2.252 20 10 GECDRM CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C ZINC000766047525 652863219 /nfs/dbraw/zinc/86/32/19/652863219.db2.gz KWAOCDAJHYQZQV-UHFFFAOYSA-N -1 0 383.447 2.108 20 10 GECDRM COCC(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000769759393 653176099 /nfs/dbraw/zinc/17/60/99/653176099.db2.gz QVETUOHJAPFYEK-UHFFFAOYSA-N -1 0 384.479 2.409 20 10 GECDRM O=C(CCC(=O)N1CCC(O)CC1)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000813683076 653610614 /nfs/dbraw/zinc/61/06/14/653610614.db2.gz SDWOYZZIAMBYPU-UHFFFAOYSA-N -1 0 375.252 2.079 20 10 GECDRM COCCN(C)S(=O)(=O)[C@H]1CCCN(Cc2cc(Cl)c(F)cc2[O-])C1 ZINC000816591963 653688336 /nfs/dbraw/zinc/68/83/36/653688336.db2.gz SOIRKVLNYRVMJH-ZDUSSCGKSA-N -1 0 394.896 2.057 20 10 GECDRM COCc1cc(O)ccc1[N-]S(=O)(=O)c1sc(C(=O)OC)cc1OC ZINC000840914772 653700802 /nfs/dbraw/zinc/70/08/02/653700802.db2.gz FWLWCOZMHZOJHV-UHFFFAOYSA-N -1 0 387.435 2.196 20 10 GECDRM O=C(OC[C@@H]1CCOC1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000785408493 653708672 /nfs/dbraw/zinc/70/86/72/653708672.db2.gz USBPJGWVSZXFQO-LLVKDONJSA-N -1 0 383.447 2.448 20 10 GECDRM CC(C)(C)CCCS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000844783361 653817886 /nfs/dbraw/zinc/81/78/86/653817886.db2.gz CDZOVIGQZYOZPJ-UHFFFAOYSA-N -1 0 392.499 2.324 20 10 GECDRM C[C@]1(CO)C[C@@H](O)CN1Cc1cc(Br)cc(Br)c1[O-] ZINC000895327847 653827888 /nfs/dbraw/zinc/82/78/88/653827888.db2.gz DNSMVGFLFDCXCQ-ZWNOBZJWSA-N -1 0 395.091 2.235 20 10 GECDRM [O-]c1c(Br)cc(Cl)cc1CN1CCN(c2nccnn2)CC1 ZINC000895388722 653831772 /nfs/dbraw/zinc/83/17/72/653831772.db2.gz KLCIDSPFAIBRLT-UHFFFAOYSA-N -1 0 384.665 2.315 20 10 GECDRM CC1=C(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])[C@@H](C)n2nnnc2N1C ZINC000848079999 653958428 /nfs/dbraw/zinc/95/84/28/653958428.db2.gz UEGVPSSOTDHMMN-MRVPVSSYSA-N -1 0 383.239 2.287 20 10 GECDRM O=C([O-])c1ccc(Br)c(/C=C2\SC(N3CCOCC3)=NC2=O)c1 ZINC000899343651 654010979 /nfs/dbraw/zinc/01/09/79/654010979.db2.gz AHMBIOBYNDTNFA-WQLSENKSSA-N -1 0 397.250 2.450 20 10 GECDRM COC(=O)[C@@H]1C[C@@H](OC)CCN1Cc1cc(Br)cc(F)c1[O-] ZINC000894415399 654473519 /nfs/dbraw/zinc/47/35/19/654473519.db2.gz LNYQDYHFIGTLCV-AAEUAGOBSA-N -1 0 376.222 2.446 20 10 GECDRM CCN(Cc1cc(Br)ccc1O)C(=O)C1(C(=O)[O-])CCOCC1 ZINC000911566063 654726686 /nfs/dbraw/zinc/72/66/86/654726686.db2.gz SJGXYQHTWBXEBZ-UHFFFAOYSA-N -1 0 386.242 2.385 20 10 GECDRM COC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1nc(-c2ccccc2C)cs1 ZINC000912557732 654759603 /nfs/dbraw/zinc/75/96/03/654759603.db2.gz FLLFCOSXEDQZQN-UHFFFAOYSA-N -1 0 378.435 2.429 20 10 GECDRM COC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1nc(-c2ccc(C)cc2)cs1 ZINC000912558907 654759622 /nfs/dbraw/zinc/75/96/22/654759622.db2.gz RXZBLPAQYXJYRA-UHFFFAOYSA-N -1 0 378.435 2.429 20 10 GECDRM CSCC[C@H](NC(=O)[O-])C(=O)C(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000372305994 532384257 /nfs/dbraw/zinc/38/42/57/532384257.db2.gz YPPUYRZIVMLJJP-JTQLQIEISA-N -1 0 382.463 2.262 20 10 GECDRM CCOc1c(OC)cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000299631180 532731628 /nfs/dbraw/zinc/73/16/28/532731628.db2.gz LCYCTIGZWYLVGQ-KPKJPENVSA-N -1 0 383.447 2.388 20 10 GECDRM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2sc(C)nc2C)cc1 ZINC000267504734 532744066 /nfs/dbraw/zinc/74/40/66/532744066.db2.gz MVUIJFLWMYXLCT-UHFFFAOYSA-N -1 0 375.497 2.322 20 10 GECDRM COc1cc(O)c(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OC ZINC000271026103 532803400 /nfs/dbraw/zinc/80/34/00/532803400.db2.gz AIXHNBGBFVFGGP-NTUHNPAUSA-N -1 0 383.447 2.475 20 10 GECDRM CC(C)[C@@H](CO)NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000272227621 532813543 /nfs/dbraw/zinc/81/35/43/532813543.db2.gz VDIFBLQAKCKTIF-CYBMUJFWSA-N -1 0 384.479 2.001 20 10 GECDRM CN(C)S(=O)(=O)N1CCCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000367971424 532928934 /nfs/dbraw/zinc/92/89/34/532928934.db2.gz ARSICSVBJRFCEK-UHFFFAOYSA-N -1 0 382.313 2.013 20 10 GECDRM O=C([O-])CCCNC(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000819439851 597287091 /nfs/dbraw/zinc/28/70/91/597287091.db2.gz LDSRQIPJXSNPST-UHFFFAOYSA-N -1 0 389.374 2.206 20 10 GECDRM O=C([O-])CNC(=O)CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1 ZINC000821534466 597752813 /nfs/dbraw/zinc/75/28/13/597752813.db2.gz NCDSBPVLIBCXHH-CQSZACIVSA-N -1 0 375.450 2.022 20 10 GECDRM C[C@@H]1CN(c2ccc(CNC(=O)CCCN(C)C(=O)[O-])cc2F)C[C@@H](C)O1 ZINC000736828299 599736337 /nfs/dbraw/zinc/73/63/37/599736337.db2.gz WZXMWOFPXOIGPM-ZIAGYGMSSA-N -1 0 381.448 2.446 20 10 GECDRM C[C@@H](C(=O)NCC(=O)[O-])N1CCCc2cc(CNC(=O)OC(C)(C)C)ccc21 ZINC000736210668 599866869 /nfs/dbraw/zinc/86/68/69/599866869.db2.gz ZCVKHEWKJYADLI-ZDUSSCGKSA-N -1 0 391.468 2.053 20 10 GECDRM Cc1noc([C@H](C)N2CCN(c3ccc(/C=C\C(=O)[O-])cc3[N+](=O)[O-])CC2)n1 ZINC000738937378 599968058 /nfs/dbraw/zinc/96/80/58/599968058.db2.gz IFTRKTDTKOKWNY-RNZFLTOJSA-N -1 0 387.396 2.267 20 10 GECDRM CN(C)c1ccc(CN(C)C(=O)CN2Cc3ccccc3C[C@@H]2C(=O)[O-])cc1 ZINC000737477413 600031866 /nfs/dbraw/zinc/03/18/66/600031866.db2.gz SEPCYGGTITXIET-HXUWFJFHSA-N -1 0 381.476 2.223 20 10 GECDRM Cc1ccc2nc(CN(CC(=O)[O-])Cc3cc(Cl)ccc3O)cc(=O)n2c1 ZINC000738675759 600144388 /nfs/dbraw/zinc/14/43/88/600144388.db2.gz QQLQYUMYRHANCL-UHFFFAOYSA-N -1 0 387.823 2.449 20 10 GECDRM CCOc1ccnc(N2CCN(c3ccc(/C=C\C(=O)[O-])cc3[N+](=O)[O-])CC2)n1 ZINC000737219429 600214930 /nfs/dbraw/zinc/21/49/30/600214930.db2.gz WKMKGESVIALDGO-XQRVVYSFSA-N -1 0 399.407 2.208 20 10 GECDRM O=C([O-])/C=C\c1ccc(N2CCCC[C@@H]2CN2CCOCC2)c([N+](=O)[O-])c1 ZINC000739623881 600240263 /nfs/dbraw/zinc/24/02/63/600240263.db2.gz GYAPTECWFOHULK-GMNBZTITSA-N -1 0 375.425 2.384 20 10 GECDRM Cc1cc(C(=O)N(CCN2CCOCC2)CC(=O)[O-])c(C)n1-c1ccccc1C ZINC000738755708 600262930 /nfs/dbraw/zinc/26/29/30/600262930.db2.gz CHLANHQSVMNYTH-UHFFFAOYSA-N -1 0 399.491 2.262 20 10 GECDRM COC(=O)c1cc(NC(=O)[C@H](C)OC(=O)C2=CC(=O)CS2)cc(C(=O)[O-])c1 ZINC000737661916 600368315 /nfs/dbraw/zinc/36/83/15/600368315.db2.gz SNPSRRQDSNJXJK-QMMMGPOBSA-N -1 0 393.373 2.123 20 10 GECDRM C[C@@H]1CN(c2ccc(CNC(=O)N3CCC(C(=O)[O-])CC3)cc2F)C[C@@H](C)O1 ZINC000736822947 600561624 /nfs/dbraw/zinc/56/16/24/600561624.db2.gz FRDLWNJKIJCVNZ-ZIAGYGMSSA-N -1 0 393.459 2.446 20 10 GECDRM COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)c(F)c2)cc1C(=O)[O-] ZINC000738060533 600582137 /nfs/dbraw/zinc/58/21/37/600582137.db2.gz AVXGYELPOGICIT-UHFFFAOYSA-N -1 0 382.413 2.077 20 10 GECDRM CCN(CC)c1ccc(CNS(=O)(=O)c2cc(C(=O)[O-])n(C)c2)cc1F ZINC000185005419 600780654 /nfs/dbraw/zinc/78/06/54/600780654.db2.gz BAUHWPWVZSCXQF-UHFFFAOYSA-N -1 0 383.445 2.187 20 10 GECDRM CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000830137137 600812335 /nfs/dbraw/zinc/81/23/35/600812335.db2.gz YEZOEHAXGDDAIP-UHFFFAOYSA-N -1 0 398.462 2.256 20 10 GECDRM C[C@@H]1CN=C(N2CCN(c3ccc(/C=C/C(=O)[O-])cc3[N+](=O)[O-])CC2)S1 ZINC000736822129 600942151 /nfs/dbraw/zinc/94/21/51/600942151.db2.gz PMCZVMXGVKIXKS-OGOUPESXSA-N -1 0 376.438 2.306 20 10 GECDRM COc1ccc(N2CCN(S(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)CC2)cc1 ZINC000013076726 601204725 /nfs/dbraw/zinc/20/47/25/601204725.db2.gz MFSALMJQNAQQKB-UHFFFAOYSA-N -1 0 394.424 2.043 20 10 GECDRM COc1ccc(C(=O)[O-])cc1S(=O)(=O)N1CCOc2cc(N(C)C)ccc21 ZINC000832190862 601256679 /nfs/dbraw/zinc/25/66/79/601256679.db2.gz XMXOJSHZROIGMR-UHFFFAOYSA-N -1 0 392.433 2.047 20 10 GECDRM CCCc1nnc([C@@H]2CN(c3ccc(C=CC(=O)[O-])cc3[N+](=O)[O-])CCO2)[nH]1 ZINC000829570965 601560477 /nfs/dbraw/zinc/56/04/77/601560477.db2.gz MFKWLBICTRPIDF-PKYBCLHXSA-N -1 0 387.396 2.341 20 10 GECDRM CCN(CC(=O)c1cc(C)n(-c2ccc(C(=O)[O-])cc2)c1C)CC(=O)N(C)C ZINC000829635851 601594637 /nfs/dbraw/zinc/59/46/37/601594637.db2.gz XFYDSOUMRWYVSB-UHFFFAOYSA-N -1 0 385.464 2.385 20 10 GECDRM CC1CCN(c2ccc(CNC(=O)N3CCO[C@@H](CC(=O)[O-])C3)cc2)CC1 ZINC000828303262 601774402 /nfs/dbraw/zinc/77/44/02/601774402.db2.gz NTEYHCKXZZBROJ-SFHVURJKSA-N -1 0 375.469 2.308 20 10 GECDRM O=C([O-])CCC1CCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000833224190 601825828 /nfs/dbraw/zinc/82/58/28/601825828.db2.gz PLSASTPSQYAVNV-UHFFFAOYSA-N -1 0 393.459 2.449 20 10 GECDRM O=C([O-])N1CCC[C@@H](CNC(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)C1 ZINC000740510174 602172911 /nfs/dbraw/zinc/17/29/11/602172911.db2.gz DZFGICXEJFYZDO-RDJZCZTQSA-N -1 0 391.468 2.473 20 10 GECDRM O=C([O-])CCCOc1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000833227225 602200416 /nfs/dbraw/zinc/20/04/16/602200416.db2.gz DACUPHYOYVOEBA-UHFFFAOYSA-N -1 0 377.378 2.267 20 10 GECDRM CC(C)N(CCCNC(=O)NCc1ccc(N2CCOCC2)cc1)C(=O)[O-] ZINC000738846179 602417386 /nfs/dbraw/zinc/41/73/86/602417386.db2.gz JMKRAQJKJOHVRR-UHFFFAOYSA-N -1 0 378.473 2.101 20 10 GECDRM CC[C@@H](C)[C@H](NC(=O)[O-])C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000739229233 602568321 /nfs/dbraw/zinc/56/83/21/602568321.db2.gz AAGMZELYAOKXBJ-PXAZEXFGSA-N -1 0 381.448 2.085 20 10 GECDRM O=C([O-])NCc1ccc2c(c1)CCCN2CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000740674782 602649334 /nfs/dbraw/zinc/64/93/34/602649334.db2.gz BNYRWMKDWKVBAH-RBUKOAKNSA-N -1 0 387.480 2.377 20 10 GECDRM COc1ccc(N2CCCN(C(=O)c3csc(CNC(=O)[O-])n3)CC2)cc1 ZINC000739907463 602700386 /nfs/dbraw/zinc/70/03/86/602700386.db2.gz DOAXHBCAOZFPKP-UHFFFAOYSA-N -1 0 390.465 2.272 20 10 GECDRM C[C@H](NC(=O)N1CC[C@@H](NC(=O)[O-])[C@H](C)C1)c1ccc(N2CCOCC2)cc1 ZINC000738976954 602824232 /nfs/dbraw/zinc/82/42/32/602824232.db2.gz NQTNLDCPLXHBRU-RVKKMQEKSA-N -1 0 390.484 2.272 20 10 GECDRM C[C@@H]1CN(c2ccc(CNC(=O)CC(C)(C)NC(=O)[O-])cc2F)C[C@@H](C)O1 ZINC000739192333 602962887 /nfs/dbraw/zinc/96/28/87/602962887.db2.gz JTNUMRBDFCPCFH-CHWSQXEVSA-N -1 0 381.448 2.492 20 10 GECDRM O=C([O-])NCc1ccc(C(=O)NCc2ccc(N3CCC(CO)CC3)cc2)o1 ZINC000832697502 602963824 /nfs/dbraw/zinc/96/38/24/602963824.db2.gz FKJSLLUSKWZFOZ-UHFFFAOYSA-N -1 0 387.436 2.186 20 10 GECDRM CN(Cc1ccc(N2CCOCC2)cc1)C(=O)N[C@@H]1CCCCN(C(=O)[O-])C1 ZINC000739711027 602974383 /nfs/dbraw/zinc/97/43/83/602974383.db2.gz YMGWEBOGTWBINJ-QGZVFWFLSA-N -1 0 390.484 2.197 20 10 GECDRM CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2COc3ccccc3O2)NC(=O)[O-])cc1 ZINC000828056060 603023042 /nfs/dbraw/zinc/02/30/42/603023042.db2.gz LRVQMXXHDHYOTH-QAPCUYQASA-N -1 0 385.420 2.018 20 10 GECDRM Cc1nn(C)c(C)c1CCC(=O)NC[C@H](NC(=O)[O-])c1ccc(N(C)C)cc1 ZINC000830851115 603025281 /nfs/dbraw/zinc/02/52/81/603025281.db2.gz HNHVJRLLGMDXEY-SFHVURJKSA-N -1 0 387.484 2.161 20 10 GECDRM CN(C)c1ccc([C@@H](CNC(=O)[C@H]2Cc3cc(F)ccc3O2)NC(=O)[O-])cc1 ZINC000828055785 603027020 /nfs/dbraw/zinc/02/70/20/603027020.db2.gz JZQDDSJNUNVTBD-SJLPKXTDSA-N -1 0 387.411 2.320 20 10 GECDRM O=C([O-])NCc1nc(C(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)cs1 ZINC000740682539 603028756 /nfs/dbraw/zinc/02/87/56/603028756.db2.gz TWTQHNDJUSBMAD-ZDUSSCGKSA-N -1 0 391.449 2.438 20 10 GECDRM CN(C)c1ccc([C@H](CNC(=O)c2ccc(NC3CC3)nc2)NC(=O)[O-])cc1 ZINC000828063532 603029003 /nfs/dbraw/zinc/02/90/03/603029003.db2.gz GMAJDHGHTXXJRF-KRWDZBQOSA-N -1 0 383.452 2.461 20 10 GECDRM CN(C)c1ccc([C@@H](CNC(=O)[C@H](c2ccccc2)N(C)C)NC(=O)[O-])cc1 ZINC000828056681 603030793 /nfs/dbraw/zinc/03/07/93/603030793.db2.gz UPKNJTRBGSQTGW-MOPGFXCFSA-N -1 0 384.480 2.480 20 10 GECDRM Cc1nn(CC(=O)NC[C@@H](NC(=O)[O-])c2ccc(N(C)C)cc2)c(C)c1Cl ZINC000830865097 603033262 /nfs/dbraw/zinc/03/32/62/603033262.db2.gz LCWVSXLSYFQLHA-OAHLLOKOSA-N -1 0 393.875 2.344 20 10 GECDRM Cc1nn(CC(=O)NC[C@H](NC(=O)[O-])c2ccc(N(C)C)cc2)c(C)c1Cl ZINC000830865096 603033591 /nfs/dbraw/zinc/03/35/91/603033591.db2.gz LCWVSXLSYFQLHA-HNNXBMFYSA-N -1 0 393.875 2.344 20 10 GECDRM CN(C)c1ccc([C@H](CNC(=O)Cc2n[nH]c3ccccc32)NC(=O)[O-])cc1 ZINC000828064032 603034138 /nfs/dbraw/zinc/03/41/38/603034138.db2.gz 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