smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OC ZINC000059139807 195392921 /nfs/dbraw/zinc/39/29/21/195392921.db2.gz IGIJWEFEVMLFSJ-UHFFFAOYSA-N 0 0 460.293 2.297 40 10 JECBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817975 521093852 /nfs/dbraw/zinc/09/38/52/521093852.db2.gz MFPKJXBDDQTXDZ-VXKWHMMOSA-N 0 0 466.538 2.232 40 10 JECBRN COc1cc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc(OC)c1OC ZINC000013400234 555395754 /nfs/dbraw/zinc/39/57/54/555395754.db2.gz MEZDANVQBNYKOM-VBKFSLOCSA-N 0 0 452.554 2.163 40 10 JECBRN CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000019848917 555510609 /nfs/dbraw/zinc/51/06/09/555510609.db2.gz RLSPUGROUIKIDX-CMCWBKRRSA-N 0 0 454.479 2.483 40 10 JECBRN O=C(NCc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000013669881 555560279 /nfs/dbraw/zinc/56/02/79/555560279.db2.gz XAJLKCHAOIFKAS-UHFFFAOYSA-N 0 0 479.986 2.128 40 10 JECBRN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCc1ccc(S(N)(=O)=O)cc1 ZINC000020287299 555755771 /nfs/dbraw/zinc/75/57/71/555755771.db2.gz UIPORYFYEORGDY-MOSHPQCFSA-N 0 0 499.574 2.273 40 10 JECBRN COc1cc(C=C2SC(=O)NC2=S)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000015056976 555866769 /nfs/dbraw/zinc/86/67/69/555866769.db2.gz GCSOREXNXPHFRG-SXGWCWSVSA-N 0 0 479.561 2.485 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 ZINC000028210128 556321079 /nfs/dbraw/zinc/32/10/79/556321079.db2.gz QBPNEGWWZZIGKQ-OAQYLSRUSA-N 0 0 487.578 2.041 40 10 JECBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000059418541 569603388 /nfs/dbraw/zinc/60/33/88/569603388.db2.gz VIOYVRIDZZMVTQ-PGNDWZGLSA-N 0 0 482.518 2.366 40 10 JECBRN Cn1c(=O)c2ccccc2nc1Sc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-] ZINC000059488555 569605429 /nfs/dbraw/zinc/60/54/29/569605429.db2.gz QZGFVMGRBFVYNG-UHFFFAOYSA-N 0 0 479.474 2.427 40 10 JECBRN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCC(N)=O ZINC000034866571 569668025 /nfs/dbraw/zinc/66/80/25/569668025.db2.gz XIUIEDMCGWJXCK-BOPFTXTBSA-N 0 0 457.533 2.496 40 10 JECBRN COc1ccc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 ZINC000035376178 569684890 /nfs/dbraw/zinc/68/48/90/569684890.db2.gz RTBXDDXUEZDAJL-UHFFFAOYSA-N 0 0 471.470 2.311 40 10 JECBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000107687828 569857047 /nfs/dbraw/zinc/85/70/47/569857047.db2.gz MBXIPQNEVQCWNQ-UHFFFAOYSA-N 0 0 463.874 2.420 40 10 JECBRN COc1ccc(N(CCCC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 ZINC000113962366 569862617 /nfs/dbraw/zinc/86/26/17/569862617.db2.gz PCVKROFXJVAYMQ-UHFFFAOYSA-N 0 0 461.584 2.394 40 10 JECBRN CS(=O)(=O)N(CCCC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000113966399 569862685 /nfs/dbraw/zinc/86/26/85/569862685.db2.gz KAYYGLUSZFJIEK-UHFFFAOYSA-N 0 0 489.594 2.157 40 10 JECBRN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000224693628 569953778 /nfs/dbraw/zinc/95/37/78/569953778.db2.gz HZPDGFRHMYEZQI-QFIPXVFZSA-N 0 0 461.584 2.393 40 10 JECBRN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1OC(C)=O ZINC000408762604 570037196 /nfs/dbraw/zinc/03/71/96/570037196.db2.gz PQGISQUAIKXOKH-SDQBBNPISA-N 0 0 460.249 2.332 40 10 JECBRN COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C(C(=O)OC)=C1C ZINC000408773301 570039512 /nfs/dbraw/zinc/03/95/12/570039512.db2.gz UUTIITSYOFFHLY-PLDFPGSMSA-N 0 0 472.538 2.070 40 10 JECBRN COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2C)C1=O ZINC000409221459 570174603 /nfs/dbraw/zinc/17/46/03/570174603.db2.gz QQIDJTFWVZKTIL-MOSHPQCFSA-N 0 0 450.495 2.372 40 10 JECBRN Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N3CC[NH+](C)CC3)C2=O)c1C ZINC000408526139 570185849 /nfs/dbraw/zinc/18/58/49/570185849.db2.gz AFGXKIUIWHTIPX-SSZFMOIBSA-N 0 0 489.536 2.216 40 10 JECBRN COC(=O)c1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1 ZINC000001467008 194124839 /nfs/dbraw/zinc/12/48/39/194124839.db2.gz YTPWHERXRHYSNC-FBHQFGEZSA-N 0 0 491.569 2.261 40 10 JECBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000009926436 195024533 /nfs/dbraw/zinc/02/45/33/195024533.db2.gz VDEBESSQNCBWDY-NRFANRHFSA-N 0 0 470.957 2.028 40 10 JECBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020675069 195199877 /nfs/dbraw/zinc/19/98/77/195199877.db2.gz GOSOGSHXPSBOEA-NHCUHLMSSA-N 0 0 481.509 2.132 40 10 JECBRN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000016779121 521974874 /nfs/dbraw/zinc/97/48/74/521974874.db2.gz XUXGGGQWVOQMQV-YVLHZVERSA-N 0 0 493.588 2.191 40 10 JECBRN Cc1ccc(C)c(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(=O)(=O)N(C)C)c1 ZINC000022525061 524118239 /nfs/dbraw/zinc/11/82/39/524118239.db2.gz VJEUISQIGVMMBK-UHFFFAOYSA-N 0 0 460.600 2.069 40 10 JECBRN CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)Oc2ccc(Cl)cc21 ZINC000020039091 525187016 /nfs/dbraw/zinc/18/70/16/525187016.db2.gz PSYQVHQDUDXYKY-HXUWFJFHSA-N 0 0 465.959 2.020 40 10 JECBRN CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21 ZINC000006577553 554552972 /nfs/dbraw/zinc/55/29/72/554552972.db2.gz RLSPUGROUIKIDX-AZXNSQLWSA-N 0 0 454.479 2.483 40 10 JECBRN COc1cc(/C=C2\SC(N3CCN(c4ccccc4F)CC3)=NC2=O)ccc1OCC(N)=O ZINC000009188219 554960468 /nfs/dbraw/zinc/96/04/68/554960468.db2.gz AHEVGNZENJEFIM-MOSHPQCFSA-N 0 0 470.526 2.491 40 10 JECBRN CN(C)c1ccc([C@@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000013504423 555463536 /nfs/dbraw/zinc/46/35/36/555463536.db2.gz CBCDYICNUNKFEQ-UNMCSNQZSA-N 0 0 465.558 2.059 40 10 JECBRN COc1ccc(N2CCN(C(=O)c3cc(OC)c(OC)cc3N(C)S(C)(=O)=O)CC2)cc1 ZINC000013582694 555520597 /nfs/dbraw/zinc/52/05/97/555520597.db2.gz HOSTYKNCEVZUIF-UHFFFAOYSA-N 0 0 463.556 2.071 40 10 JECBRN COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O ZINC000010113353 555626982 /nfs/dbraw/zinc/62/69/82/555626982.db2.gz SENOAZPGGFSOGJ-UHFFFAOYSA-N 0 0 467.975 2.268 40 10 JECBRN CN(C)c1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4NC(=O)C(F)(F)F)nn3c2=O)cc1 ZINC000016953052 556183855 /nfs/dbraw/zinc/18/38/55/556183855.db2.gz GITPGUPSPRSBTR-WJDWOHSUSA-N 0 0 487.463 2.293 40 10 JECBRN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCN1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000100149249 569754048 /nfs/dbraw/zinc/75/40/48/569754048.db2.gz SQVJWCWLTFSAAN-JWGURIENSA-N 0 0 480.500 2.388 40 10 JECBRN COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br ZINC000107644524 569856852 /nfs/dbraw/zinc/85/68/52/569856852.db2.gz FOUKICGNWABNIP-UHFFFAOYSA-N 0 0 490.335 2.390 40 10 JECBRN COc1cccc(N(CCCC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000113966454 569862711 /nfs/dbraw/zinc/86/27/11/569862711.db2.gz RNSMGCOLFCAWDK-UHFFFAOYSA-N 0 0 461.584 2.394 40 10 JECBRN COc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)CC2)cc1 ZINC000223003960 569896616 /nfs/dbraw/zinc/89/66/16/569896616.db2.gz QVHBEMIAPWZLGK-UHFFFAOYSA-N 0 0 459.553 2.310 40 10 JECBRN CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000224693581 569953815 /nfs/dbraw/zinc/95/38/15/569953815.db2.gz HZPDGFRHMYEZQI-JOCHJYFZSA-N 0 0 461.584 2.393 40 10 JECBRN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 ZINC000408774577 570039833 /nfs/dbraw/zinc/03/98/33/570039833.db2.gz CHLNNKYERKYPMP-SFCFNNNNSA-N 0 0 484.549 2.212 40 10 JECBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000408868538 570058705 /nfs/dbraw/zinc/05/87/05/570058705.db2.gz NPJRRSNYCMXTLM-CXUHLZMHSA-N 0 0 481.324 2.481 40 10 JECBRN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 ZINC000409018992 570102290 /nfs/dbraw/zinc/10/22/90/570102290.db2.gz ZVZXZRCEVAGGES-TTYLXTBDSA-N 0 0 493.516 2.386 40 10 JECBRN Cc1cc(=O)[nH]c(Sc2oc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2Br)n1 ZINC000409087157 570123560 /nfs/dbraw/zinc/12/35/60/570123560.db2.gz GPGYHBPMTPOESE-UHFFFAOYSA-N 0 0 453.274 2.431 40 10 JECBRN COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O ZINC000409246555 570184401 /nfs/dbraw/zinc/18/44/01/570184401.db2.gz CTFFQQSTVJJYFC-UNOMPAQXSA-N 0 0 454.458 2.202 40 10 JECBRN C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000408527326 570186323 /nfs/dbraw/zinc/18/63/23/570186323.db2.gz DIHKLULRWIMPNT-QINSGFPZSA-N 0 0 495.927 2.253 40 10 JECBRN COCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1 ZINC000006135861 523918165 /nfs/dbraw/zinc/91/81/65/523918165.db2.gz JIUVTLRXNNQWNU-FQEVSTJZSA-N 0 0 496.593 2.041 40 10 JECBRN Cc1nn2c(nc(COc3ccc(/C=C4/C(=N)N5N=CSC5=NC4=O)cc3)cc2=O)s1 ZINC000033248228 526311688 /nfs/dbraw/zinc/31/16/88/526311688.db2.gz RINVHQFYKVPLHF-VZYUQBCLSA-N 0 0 451.493 2.287 40 10 JECBRN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(Br)c(Br)c1O ZINC000009263228 555037949 /nfs/dbraw/zinc/03/79/49/555037949.db2.gz KHPCWRVFFRFLKB-UTCJRWHESA-N 0 0 450.108 2.182 40 10 JECBRN COCCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013504254 555463278 /nfs/dbraw/zinc/46/32/78/555463278.db2.gz BNCRFESBKUHJSG-QHCPKHFHSA-N 0 0 451.575 2.306 40 10 JECBRN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(OC)cc2O)[NH2+][C@@]3(CCSC)C(=O)[O-])cc1 ZINC000019848583 555510217 /nfs/dbraw/zinc/51/02/17/555510217.db2.gz XFHSYDWHPZOBMB-PWSZPPJVSA-N 0 0 486.546 2.436 40 10 JECBRN CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000019848918 555510545 /nfs/dbraw/zinc/51/05/45/555510545.db2.gz RLSPUGROUIKIDX-VKDGWMQASA-N 0 0 454.479 2.483 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)CC2)cc1 ZINC000009974502 555579431 /nfs/dbraw/zinc/57/94/31/555579431.db2.gz HQKIZEJYPFTRFQ-LJQANCHMSA-N 0 0 473.595 2.453 40 10 JECBRN COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 ZINC000014273721 555774231 /nfs/dbraw/zinc/77/42/31/555774231.db2.gz NVWQPYPTVVOCRF-UHFFFAOYSA-N 0 0 475.483 2.357 40 10 JECBRN NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C3/OC(=O)c4ccccc43)SC2=S)cc1 ZINC000016739609 556156473 /nfs/dbraw/zinc/15/64/73/556156473.db2.gz RJOUGZOBXAMDJJ-MSUUIHNZSA-N 0 0 489.556 2.062 40 10 JECBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817903 556384647 /nfs/dbraw/zinc/38/46/47/556384647.db2.gz MUDPFNGEPKXJGF-GOTSBHOMSA-N 0 0 496.564 2.241 40 10 JECBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000059418540 569603353 /nfs/dbraw/zinc/60/33/53/569603353.db2.gz VIOYVRIDZZMVTQ-MJLBXUHQSA-N 0 0 482.518 2.366 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000033547154 569627673 /nfs/dbraw/zinc/62/76/73/569627673.db2.gz YZFMAMAFZFRERV-HNNXBMFYSA-N 0 0 482.400 2.473 40 10 JECBRN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3ccc(N4CC[NH+](C)CC4)cc3)s2)c1 ZINC000223359008 569908585 /nfs/dbraw/zinc/90/85/85/569908585.db2.gz ZBNQMYNFCUCMOU-UHFFFAOYSA-N 0 0 486.623 2.329 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)cc1 ZINC000223520378 569914438 /nfs/dbraw/zinc/91/44/38/569914438.db2.gz LMRKEALROPWRIS-OAHLLOKOSA-N 0 0 453.511 2.477 40 10 JECBRN COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C(C(=O)OC)=C1C ZINC000408773307 570039514 /nfs/dbraw/zinc/03/95/14/570039514.db2.gz UUTIITSYOFFHLY-RUAJRXAUSA-N 0 0 472.538 2.070 40 10 JECBRN COCCN1C(=O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)C(C(=O)OC)=C1C ZINC000408848734 570055074 /nfs/dbraw/zinc/05/50/74/570055074.db2.gz SDRIXVKKPHWCJO-CPNJWEJPSA-N 0 0 460.508 2.077 40 10 JECBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OC(C)C ZINC000408872412 570060056 /nfs/dbraw/zinc/06/00/56/570060056.db2.gz MUZYREZKAJVVCY-UHFFFAOYSA-N 0 0 460.293 2.391 40 10 JECBRN CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000409063292 570115485 /nfs/dbraw/zinc/11/54/85/570115485.db2.gz KCFKINRAUZKMLE-UHFFFAOYSA-N 0 0 497.533 2.373 40 10 JECBRN COc1ccc(N2CCN(CC(=O)Nc3ccc4[nH]c(C)nc4c3)[C@H](C(=O)N(C)C)C2)cc1 ZINC000257304948 570139853 /nfs/dbraw/zinc/13/98/53/570139853.db2.gz SNVHFVBYIQBJNH-QFIPXVFZSA-N 0 0 450.543 2.097 40 10 JECBRN COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)c(F)c3)C2=O)cc1 ZINC000409133209 570141192 /nfs/dbraw/zinc/14/11/92/570141192.db2.gz PEZAPKYMQQIUJB-UYRXBGFRSA-N 0 0 454.458 2.202 40 10 JECBRN COCCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)C(C(=O)OC)=C1C ZINC000409185302 570160593 /nfs/dbraw/zinc/16/05/93/570160593.db2.gz WFQRWEUIHBFFOO-FYJGNVAPSA-N 0 0 495.532 2.470 40 10 JECBRN COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000409223254 570175103 /nfs/dbraw/zinc/17/51/03/570175103.db2.gz DYEUTZJYCFWVIB-MOSHPQCFSA-N 0 0 450.495 2.372 40 10 JECBRN COc1ccc(C(=O)NN2C(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)SC2=S)cc1 ZINC000408526252 570185793 /nfs/dbraw/zinc/18/57/93/570185793.db2.gz AGWAVYRUGSGFEJ-MFOYZWKCSA-N 0 0 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HZJAVFPWUBICNV-UHFFFAOYSA-N 0 0 477.583 2.461 40 10 JECBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)CC2)cc1 ZINC000026117376 556247013 /nfs/dbraw/zinc/24/70/13/556247013.db2.gz HFIIFLGCSZDPHK-UHFFFAOYSA-N 0 0 491.635 2.400 40 10 JECBRN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000028627777 556337542 /nfs/dbraw/zinc/33/75/42/556337542.db2.gz NHSSIMREKCPHKV-FGGAIWKESA-N 0 0 463.559 2.483 40 10 JECBRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817896 556384709 /nfs/dbraw/zinc/38/47/09/556384709.db2.gz MUDPFNGEPKXJGF-DHIUTWEWSA-N 0 0 496.564 2.241 40 10 JECBRN COc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000034388031 569640110 /nfs/dbraw/zinc/64/01/10/569640110.db2.gz UTWFRXBITZFWEW-TUQWILOLSA-N 0 0 457.493 2.096 40 10 JECBRN CN(C)c1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1Br ZINC000041077730 569835780 /nfs/dbraw/zinc/83/57/80/569835780.db2.gz WPBDKGXUUWMAMH-FUMQGXJOSA-N 0 0 456.347 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CS(=O)(=O)N(CCCC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2 ZINC000010113445 555627249 /nfs/dbraw/zinc/62/72/49/555627249.db2.gz YBFOUWQPCVBBPA-UHFFFAOYSA-N 0 0 475.567 2.115 40 10 JECBRN CCOC(=O)COc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC ZINC000015227042 555887289 /nfs/dbraw/zinc/88/72/89/555887289.db2.gz WDXJOVDXVXCCBY-IZZDOVSWSA-N 0 0 471.329 2.046 40 10 JECBRN CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1cc(C)ccc1OC ZINC000016678305 556150585 /nfs/dbraw/zinc/15/05/85/556150585.db2.gz TXUICKKZIWIOSA-UHFFFAOYSA-N 0 0 461.584 2.372 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1 ZINC000028210126 556321065 /nfs/dbraw/zinc/32/10/65/556321065.db2.gz QBPNEGWWZZIGKQ-NRFANRHFSA-N 0 0 487.578 2.041 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000033547153 569627638 /nfs/dbraw/zinc/62/76/38/569627638.db2.gz YZFMAMAFZFRERV-OAHLLOKOSA-N 0 0 482.400 2.473 40 10 JECBRN CC(=O)[C@H](N=Nc1ccc(S(=O)(=O)N[C@@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1ccccc1C ZINC000104123897 569841353 /nfs/dbraw/zinc/84/13/53/569841353.db2.gz WSRFWMXSXPJDBD-VOEKTGPWSA-N 0 0 472.571 2.208 40 10 JECBRN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000408616667 569975667 /nfs/dbraw/zinc/97/56/67/569975667.db2.gz ANAISALZHHIYLD-UHFFFAOYSA-N 0 0 461.584 2.453 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 ZINC000408616834 569975866 /nfs/dbraw/zinc/97/58/66/569975866.db2.gz BGDZAFZBTVGXHP-HNNXBMFYSA-N 0 0 467.975 2.373 40 10 JECBRN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C ZINC000408625338 569980094 /nfs/dbraw/zinc/98/00/94/569980094.db2.gz SBXYVNAOBFTXGV-SFHVURJKSA-N 0 0 461.584 2.418 40 10 JECBRN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CC[NH+](C)CC3)cc2)s1 ZINC000225870200 570025831 /nfs/dbraw/zinc/02/58/31/570025831.db2.gz BUNTWQWFUUXPAT-UHFFFAOYSA-N 0 0 486.623 2.329 40 10 JECBRN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1 ZINC000408842755 570053894 /nfs/dbraw/zinc/05/38/94/570053894.db2.gz BCLFXOAKDVVJEW-XSFVSMFZSA-N 0 0 474.535 2.467 40 10 JECBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000408886759 570064740 /nfs/dbraw/zinc/06/47/40/570064740.db2.gz LYDICDJCHDZRGD-UHFFFAOYSA-N 0 0 466.924 2.421 40 10 JECBRN COc1ccc(N2CCN(CC(=O)Nc3ccc(N4CCCCC4)cc3)[C@@H](C(N)=O)C2)cc1 ZINC000257215644 570112799 /nfs/dbraw/zinc/11/27/99/570112799.db2.gz CRABHPYMZNRNMK-HSZRJFAPSA-N 0 0 451.571 2.300 40 10 JECBRN COc1ccc(N2CCN(CC(=O)Nc3c(C)nn(Cc4ccccc4)c3C)[C@@H](C(N)=O)C2)cc1 ZINC000257228946 570116739 /nfs/dbraw/zinc/11/67/39/570116739.db2.gz FVYLBFCGDFWSQI-HSZRJFAPSA-N 0 0 476.581 2.171 40 10 JECBRN COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3OC)C2=O)cc1 ZINC000409246622 570184393 /nfs/dbraw/zinc/18/43/93/570184393.db2.gz JQUVSALNLXTBMB-MOSHPQCFSA-N 0 0 466.494 2.072 40 10 JECBRN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000408532384 570188533 /nfs/dbraw/zinc/18/85/33/570188533.db2.gz MNADJNXAHHMEFW-UHFFFAOYSA-N 0 0 458.496 2.151 40 10 JECBRN CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1O ZINC000009968590 195041320 /nfs/dbraw/zinc/04/13/20/195041320.db2.gz MXGAIUNQEBMILM-FUSMBFRDSA-N 0 0 490.516 2.026 40 10 JECBRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020801233 195226691 /nfs/dbraw/zinc/22/66/91/195226691.db2.gz HUBFXFKAMYBONC-LEWJYISDSA-N 0 0 481.509 2.132 40 10 JECBRN COc1ccc(N2CCc3nn(CC(=O)NCCc4ccc(OC)c(OC)c4)c(=O)cc3C2)cc1 ZINC000057743749 195359197 /nfs/dbraw/zinc/35/91/97/195359197.db2.gz QUTNBJNPILABEJ-UHFFFAOYSA-N 0 0 478.549 2.191 40 10 JECBRN COc1cc(OC)c2nc3c(c(O)c2c1)C(=O)c1nc2c(OC)cc(OC)cc2c(O)c1C3=O ZINC000005386044 522837734 /nfs/dbraw/zinc/83/77/34/522837734.db2.gz MMDDWSPYZBPKNS-UHFFFAOYSA-N 0 0 462.414 2.179 40 10 JECBRN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 ZINC000016217031 524412265 /nfs/dbraw/zinc/41/22/65/524412265.db2.gz WDGJCRIEBNVIJP-UHFFFAOYSA-N 0 0 459.568 2.207 40 10 JECBRN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000000931261 553869332 /nfs/dbraw/zinc/86/93/32/553869332.db2.gz QGLDTSYWOHNEQZ-UHFFFAOYSA-N 0 0 467.613 2.237 40 10 JECBRN COCCn1nnnc1[C@H](c1cccc(OC)c1OC)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013504314 555463334 /nfs/dbraw/zinc/46/33/34/555463334.db2.gz MOGUHIGJTFVCPO-QFIPXVFZSA-N 0 0 468.558 2.257 40 10 JECBRN COc1ccc(C=C2SC(=S)N(CC(=O)OCCN3C(=O)CSC3=S)C2=O)cc1 ZINC000013590085 555524575 /nfs/dbraw/zinc/52/45/75/555524575.db2.gz HQHIRAYPBJPVEH-JYRVWZFOSA-N 0 0 468.603 2.300 40 10 JECBRN CCN(c1cc(OC)c(OC)cc1C(=O)N1CCN(c2ccc(OC)cc2)CC1)S(C)(=O)=O ZINC000022252178 555900656 /nfs/dbraw/zinc/90/06/56/555900656.db2.gz IVAJHWNPGWAHEG-UHFFFAOYSA-N 0 0 477.583 2.461 40 10 JECBRN Cn1c(COc2ccccc2)nnc1Sc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000059490109 569606055 /nfs/dbraw/zinc/60/60/55/569606055.db2.gz CBUBNUQTCWSVHG-UHFFFAOYSA-N 0 0 496.530 2.368 40 10 JECBRN O=C(CN1C(=O)C[C@@H](N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O)Nc1ccc(O)cc1 ZINC000100972334 569778140 /nfs/dbraw/zinc/77/81/40/569778140.db2.gz WTGXMMULVGYTOZ-FNTDYBJHSA-N 0 0 467.528 2.360 40 10 JECBRN CC(=O)[C@@H](N=Nc1ccc(S(=O)(=O)N[C@@H]2NCC[C@H](C)N2)cc1)C(=O)Nc1ccccc1C ZINC000104123882 569841387 /nfs/dbraw/zinc/84/13/87/569841387.db2.gz WSRFWMXSXPJDBD-CAKGQWHWSA-N 0 0 472.571 2.208 40 10 JECBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)Cc1ccccc1Cl ZINC000224764815 569956612 /nfs/dbraw/zinc/95/66/12/569956612.db2.gz XHEUNNWHJRAGGO-UHFFFAOYSA-N 0 0 451.976 2.255 40 10 JECBRN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C ZINC000408625336 569980050 /nfs/dbraw/zinc/98/00/50/569980050.db2.gz SBXYVNAOBFTXGV-GOSISDBHSA-N 0 0 461.584 2.418 40 10 JECBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408729169 570028722 /nfs/dbraw/zinc/02/87/22/570028722.db2.gz AZRYWNMERIDVAY-MJLBXUHQSA-N 0 0 482.518 2.474 40 10 JECBRN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408760831 570036732 /nfs/dbraw/zinc/03/67/32/570036732.db2.gz AECZNLOZWYKYKZ-MFOYZWKCSA-N 0 0 477.476 2.478 40 10 JECBRN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1 ZINC000408774570 570039808 /nfs/dbraw/zinc/03/98/08/570039808.db2.gz CHLNNKYERKYPMP-MOHXJTCPSA-N 0 0 484.549 2.212 40 10 JECBRN Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)C2=O)c1 ZINC000409121175 570135912 /nfs/dbraw/zinc/13/59/12/570135912.db2.gz WVBYZQXMHLTKGS-LDADJPATSA-N 0 0 465.466 2.271 40 10 JECBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(O)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409144468 570146146 /nfs/dbraw/zinc/14/61/46/570146146.db2.gz LGODINDVVBFIGQ-IDQDRXHYSA-N 0 0 495.513 2.426 40 10 JECBRN COc1ccc(N2CCN(CC(=O)Nc3ccnn3C3CCCC3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257331947 570148145 /nfs/dbraw/zinc/14/81/45/570148145.db2.gz XUZMVAXXBCQZGB-OAQYLSRUSA-N 0 0 454.575 2.224 40 10 JECBRN COc1ccc(N2CCc3nn(CC(=O)Nc4cc(OC)ccc4OC)c(=O)cc3C2)cc1 ZINC000057743761 195359164 /nfs/dbraw/zinc/35/91/64/195359164.db2.gz MKPCSZJMULYDHJ-UHFFFAOYSA-N 0 0 450.495 2.471 40 10 JECBRN COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1 ZINC000016187630 524410319 /nfs/dbraw/zinc/41/03/19/524410319.db2.gz RCKLWEHXIYNDAA-UHFFFAOYSA-N 0 0 467.975 2.327 40 10 JECBRN COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000013646429 555550895 /nfs/dbraw/zinc/55/08/95/555550895.db2.gz CCYSTZJOBZWLKI-UHFFFAOYSA-N 0 0 459.568 2.246 40 10 JECBRN CCOc1ccc(N([C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 ZINC000010113360 555626968 /nfs/dbraw/zinc/62/69/68/555626968.db2.gz MHSLXTJQRVFWPK-SFHVURJKSA-N 0 0 461.584 2.393 40 10 JECBRN NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000015056174 555866715 /nfs/dbraw/zinc/86/67/15/555866715.db2.gz FLLDWAQWMNRXLO-NVNXTCNLSA-N 0 0 483.980 2.494 40 10 JECBRN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N(C)C)cc3Cl)CC2)cc1 ZINC000028208026 556318223 /nfs/dbraw/zinc/31/82/23/556318223.db2.gz IWAZEJQWNVWDMF-UHFFFAOYSA-N 0 0 467.975 2.327 40 10 JECBRN O=C(COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O)Nc1ccc(F)cc1 ZINC000108234144 569859175 /nfs/dbraw/zinc/85/91/75/569859175.db2.gz LEWWSBHQMGJDCJ-UHFFFAOYSA-N 0 0 462.231 2.355 40 10 JECBRN COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc(F)c(F)c3)S(C)(=O)=O)CC2)cc1 ZINC000223520434 569914446 /nfs/dbraw/zinc/91/44/46/569914446.db2.gz LMRKEALROPWRIS-HNNXBMFYSA-N 0 0 453.511 2.477 40 10 JECBRN CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(C)c1 ZINC000408636005 569986302 /nfs/dbraw/zinc/98/63/02/569986302.db2.gz OLURCSDYRKADHM-UHFFFAOYSA-N 0 0 461.584 2.420 40 10 JECBRN COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1 ZINC000408869599 570059149 /nfs/dbraw/zinc/05/91/49/570059149.db2.gz SPNTXOPZVNFPRR-STZFKDTASA-N 0 0 450.491 2.475 40 10 JECBRN CCCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000408884511 570063952 /nfs/dbraw/zinc/06/39/52/570063952.db2.gz UIONDRNAGZJRQW-UHFFFAOYSA-N 0 0 460.293 2.393 40 10 JECBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)N(C)C(C)=C3C(=O)OC)o2)cc1 ZINC000408909569 570071936 /nfs/dbraw/zinc/07/19/36/570071936.db2.gz VHEOVGZRIGEJHJ-XDHOZWIPSA-N 0 0 495.488 2.014 40 10 JECBRN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 ZINC000409008709 570098765 /nfs/dbraw/zinc/09/87/65/570098765.db2.gz AZADQFMVQRLEAO-XSFVSMFZSA-N 0 0 481.505 2.244 40 10 JECBRN CCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccc(Br)cc23)C(=O)NC1=S ZINC000409142013 570145053 /nfs/dbraw/zinc/14/50/53/570145053.db2.gz PJRUTJWWBXNKNF-AWNIVKPZSA-N 0 0 450.314 2.223 40 10 JECBRN