smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1N[C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000101130158 283260340 /nfs/dbraw/zinc/26/03/40/283260340.db2.gz KJRVQVYKOJDMLE-IKGGRYGDSA-N 0 0 337.379 1.437 40 10 EDCBRN COc1ccc(N2N=C(C)/C(=C(\C)NN3CCN(C)CC3)C2=O)cc1 ZINC000112113459 534020272 /nfs/dbraw/zinc/02/02/72/534020272.db2.gz ZFFPVVZHVHTYGF-LGMDPLHJSA-N 0 0 343.431 1.444 40 10 EDCBRN O=C1/C(=C/c2ccoc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000040142082 202425956 /nfs/dbraw/zinc/42/59/56/202425956.db2.gz CSGVLYSFTHEWDE-QFQXNISHSA-N 0 0 329.424 1.668 40 10 EDCBRN Nc1nc2c(c(N)n1)C[C@]1(CCC[N@H+](Cc3ccccc3O)CC1)O2 ZINC000257274352 443126371 /nfs/dbraw/zinc/12/63/71/443126371.db2.gz NKQKWHCOTZKRDG-GOSISDBHSA-N 0 0 341.415 1.706 40 10 EDCBRN Nc1ccc(CN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575420903 447857915 /nfs/dbraw/zinc/85/79/15/447857915.db2.gz KYVQVRUSSCXXHR-MSOLQXFVSA-N 0 0 346.452 1.429 40 10 EDCBRN CN1C(=O)/C(=C/c2ccccc2Br)C(=O)NC1=S ZINC000408911650 447680027 /nfs/dbraw/zinc/68/00/27/447680027.db2.gz AYGBYPTZSIHNAW-SOFGYWHQSA-N 0 0 325.187 1.706 40 10 EDCBRN CCOC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000006387132 440988535 /nfs/dbraw/zinc/98/85/35/440988535.db2.gz MUDZHJZNUYIDSV-AWEZNQCLSA-N 0 0 334.445 1.695 40 10 EDCBRN Nc1ccc(CN(c2cccc(O)c2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 ZINC000575422368 447858204 /nfs/dbraw/zinc/85/82/04/447858204.db2.gz VBNCOOSUKFIXRI-IRXDYDNUSA-N 0 0 348.424 1.139 40 10 EDCBRN CC(=O)Nn1c(=O)c(N=Nc2ccc([N+](=O)[O-])cc2)c(C)[nH]c1=S ZINC000068602364 441829530 /nfs/dbraw/zinc/82/95/30/441829530.db2.gz XIEMDOMVTFHJLN-GTVMRRANSA-N 0 0 348.344 1.686 40 10 EDCBRN Cc1ccnc(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)o2)n1 ZINC000409275238 250308551 /nfs/dbraw/zinc/30/85/51/250308551.db2.gz SVBMDXNAWRVUHP-UHFFFAOYSA-N 0 0 346.393 1.444 40 10 EDCBRN COc1ccc2c(c1OC)C(=O)O[C@@H]2NN1C(=O)CSC1=S ZINC000005375368 440952389 /nfs/dbraw/zinc/95/23/89/440952389.db2.gz RGYWQBFNNZTFAB-NSHDSACASA-N 0 0 340.382 1.238 40 10 EDCBRN COC(=O)C[C@H]1C[C@@]23O[C@@]2(C(=O)c2c(O)cccc2C3=O)[C@@H](C)O1 ZINC000072320621 291164921 /nfs/dbraw/zinc/16/49/21/291164921.db2.gz IHXLRPOTFALLKF-UGEREYQASA-N 0 0 332.308 1.020 40 10 biogenic,in-vitro EDCBRN O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000409007754 447681488 /nfs/dbraw/zinc/68/14/88/447681488.db2.gz QRIVEHTVISTHLI-UHFFFAOYSA-N 0 0 346.368 1.109 40 10 EDCBRN CC(NN1CCOCC1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000112113180 527539757 /nfs/dbraw/zinc/53/97/57/527539757.db2.gz MSFOMOINXPQPRV-PTNGSMBKSA-N 0 0 345.359 1.428 40 10 EDCBRN COC(=O)C1CCN(C(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)CC1 ZINC000006759925 290945635 /nfs/dbraw/zinc/94/56/35/290945635.db2.gz BLDDFMJNCBGPLS-MSOLQXFVSA-N 0 0 335.400 1.363 40 10 EDCBRN COCc1cc(=O)[nH]c(N2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000022448358 441280572 /nfs/dbraw/zinc/28/05/72/441280572.db2.gz KPYMRSXUZHRJGW-UHFFFAOYSA-N 0 0 330.388 1.252 40 10 EDCBRN O=C1N=C(NCCCO)SC1=C1C(=O)Nc2ccc(Cl)cc21 ZINC000256055502 443116085 /nfs/dbraw/zinc/11/60/85/443116085.db2.gz JEFDJYWNGDKGCH-KHPPLWFESA-N 0 0 337.788 1.605 40 10 EDCBRN Nc1ccc(CN(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 ZINC000575419884 447858274 /nfs/dbraw/zinc/85/82/74/447858274.db2.gz AENYQCQQQVWABG-IAGOWNOFSA-N 0 0 332.425 1.433 40 10 EDCBRN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000059109279 441226408 /nfs/dbraw/zinc/22/64/08/441226408.db2.gz XNTJOVJWMPHNCW-CQSZACIVSA-N 0 0 345.399 1.718 40 10 EDCBRN CN1C(=O)[C@@H](C(C)(C)[C@@H]2SC(=S)N(C)C2=O)SC1=S ZINC000017322718 441241096 /nfs/dbraw/zinc/24/10/96/441241096.db2.gz OSKORECZYVIDAB-OLQVQODUSA-N 0 0 334.513 1.730 40 10 EDCBRN CN(C)c1ccc(C=Cc2[nH]c3ncnn3c(=O)c2[N+](=O)[O-])cc1 ZINC000016186339 441216968 /nfs/dbraw/zinc/21/69/68/441216968.db2.gz NCXKHJQLVYHAJZ-VMPITWQZSA-N 0 0 326.316 1.975 40 10 EDCBRN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(O)cc1 ZINC000408998012 447681940 /nfs/dbraw/zinc/68/19/40/447681940.db2.gz PWABBTTWKRYNSW-UHFFFAOYSA-N 0 0 341.392 1.714 40 10 EDCBRN CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1c1ccnc(C)n1 ZINC000257235693 536401121 /nfs/dbraw/zinc/40/11/21/536401121.db2.gz GYYDOXZREXRZRU-MRXNPFEDSA-N 0 0 341.415 1.235 40 10 EDCBRN CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Cl)c1O ZINC000408917089 447680312 /nfs/dbraw/zinc/68/03/12/447680312.db2.gz MIESRNSGXYVAPM-XBXARRHUSA-N 0 0 340.788 1.701 40 10 EDCBRN CN1C(=O)C(=Cc2cccn2-c2ccc(O)cc2)C(=O)N(C)C1=S ZINC000408963220 447682151 /nfs/dbraw/zinc/68/21/51/447682151.db2.gz YAHDOWGVILGZER-UHFFFAOYSA-N 0 0 341.392 1.782 40 10 EDCBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc(N(C)C)cc1 ZINC000006026524 440977718 /nfs/dbraw/zinc/97/77/18/440977718.db2.gz JSYCSKCRLBAXQN-OAHLLOKOSA-N 0 0 327.388 1.661 40 10 EDCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(C)C ZINC000096193593 442069388 /nfs/dbraw/zinc/06/93/88/442069388.db2.gz SSGWLZNVNVJIPG-UHFFFAOYSA-N 0 0 334.397 1.787 40 10 EDCBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc(N(C)C)cc1 ZINC000006026525 440977361 /nfs/dbraw/zinc/97/73/61/440977361.db2.gz JSYCSKCRLBAXQN-HNNXBMFYSA-N 0 0 327.388 1.661 40 10 EDCBRN OCCNc1nc(Nc2cc(Cl)ccc2O)cc(C(F)(F)F)n1 ZINC000329007572 444443382 /nfs/dbraw/zinc/44/33/82/444443382.db2.gz LKVCGYVGUFFWBG-UHFFFAOYSA-N 0 0 348.712 1.846 40 10 EDCBRN COc1ccc(-n2cccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000408953430 447682003 /nfs/dbraw/zinc/68/20/03/447682003.db2.gz PNAMFHGOBPMKHS-UHFFFAOYSA-N 0 0 339.351 1.920 40 10 EDCBRN COC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2C)C1=O ZINC000408548622 250304576 /nfs/dbraw/zinc/30/45/76/250304576.db2.gz JWRBGRNCPIQUQM-XNTDXEJSSA-N 0 0 343.383 1.661 40 10 EDCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccccc3N)CC2)cc1 ZINC000256054745 443116107 /nfs/dbraw/zinc/11/61/07/443116107.db2.gz XPGJNPFIAZBEQH-UHFFFAOYSA-N 0 0 347.440 1.788 40 10 EDCBRN CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)NC1=S ZINC000409390421 447683350 /nfs/dbraw/zinc/68/33/50/447683350.db2.gz CYVAXMWCVGRDPL-GXDHUFHOSA-N 0 0 341.392 1.830 40 10 EDCBRN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 ZINC000408996394 447681272 /nfs/dbraw/zinc/68/12/72/447681272.db2.gz IAVADQLJPBRMLI-XFFZJAGNSA-N 0 0 332.312 1.906 40 10 EDCBRN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccccn1 ZINC000409244099 447682454 /nfs/dbraw/zinc/68/24/54/447682454.db2.gz XQEKPVKGXAILAJ-UKTHLTGXSA-N 0 0 340.408 1.746 40 10 EDCBRN CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(=CN)SC1=S ZINC000584905800 448673463 /nfs/dbraw/zinc/67/34/63/448673463.db2.gz URMANJNMAUYYOL-AWPPVZKDSA-N 0 0 336.438 1.821 40 10 EDCBRN COc1ccc(N2N=C(C)C(=C(C)NCC(OC)OC)C2=O)cc1 ZINC000103916051 534020661 /nfs/dbraw/zinc/02/06/61/534020661.db2.gz YHPMCWHJZNYXPW-WJDWOHSUSA-N 0 0 333.388 1.900 40 10 EDCBRN Nc1ccc(NC(=O)CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC000035325307 213022190 /nfs/dbraw/zinc/02/21/90/213022190.db2.gz RWHZYUCUBSDVQP-UONOGXRCSA-N 0 0 338.411 1.488 40 10 EDCBRN CCOc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC ZINC000408912426 447680451 /nfs/dbraw/zinc/68/04/51/447680451.db2.gz GDMXMSFPOYNZCF-DHZHZOJOSA-N 0 0 334.397 1.741 40 10 EDCBRN COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000408886777 447680583 /nfs/dbraw/zinc/68/05/83/447680583.db2.gz IZPTYKVGTXEDJZ-UHFFFAOYSA-N 0 0 331.180 1.916 40 10 EDCBRN Cc1cc(N2CCCC2)ccc1C=C1C(=O)NC(=S)N(C)C1=O ZINC000408960545 447681755 /nfs/dbraw/zinc/68/17/55/447681755.db2.gz MQQLWOIVMLTALQ-GXDHUFHOSA-N 0 0 329.425 1.852 40 10 EDCBRN COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(OC)c1C ZINC000408965374 447681800 /nfs/dbraw/zinc/68/18/00/447681800.db2.gz KWQVZHFLFAHYIH-UHFFFAOYSA-N 0 0 334.397 1.611 40 10 EDCBRN Cc1ccc(NC(=O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 ZINC000408532348 250303467 /nfs/dbraw/zinc/30/34/67/250303467.db2.gz MJYGZSKFVDBFGV-UHFFFAOYSA-N 0 0 330.344 1.359 40 10 EDCBRN COc1ccc(N2CCN(c3ncccn3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000072361528 216167198 /nfs/dbraw/zinc/16/71/98/216167198.db2.gz BLTXTUSPIMQXES-MRXNPFEDSA-N 0 0 341.415 1.269 40 10 EDCBRN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccccn1 ZINC000409235664 250308763 /nfs/dbraw/zinc/30/87/63/250308763.db2.gz POEXGQJBEVJURC-UHFFFAOYSA-N 0 0 338.367 1.923 40 10 EDCBRN Cc1ccc2[nH]c(=NC=C3C(=O)N(C)C(=O)N(C)C3=O)sc2c1 ZINC000408537612 447676436 /nfs/dbraw/zinc/67/64/36/447676436.db2.gz GICNFDUJXAXWGV-UHFFFAOYSA-N 0 0 330.369 1.951 40 10 EDCBRN CCN(CC)c1ccc2[nH]c3c(C(N)=O)cc(=O)c(=O)c=3oc2c1 ZINC000016889980 211938151 /nfs/dbraw/zinc/93/81/51/211938151.db2.gz BGUOELMSEHHUFJ-UHFFFAOYSA-O 0 0 328.348 1.255 40 10 EDCBRN CS(C)=C1C(=O)N=C(c2ccc(Br)cc2)OC1=O ZINC000005721266 440966651 /nfs/dbraw/zinc/96/66/51/440966651.db2.gz IHUDTRYUBHEBTM-UHFFFAOYSA-N 0 0 328.187 1.980 40 10 EDCBRN Cc1ccc(NC(=S)NC=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 ZINC000408531642 447676450 /nfs/dbraw/zinc/67/64/50/447676450.db2.gz OSIZRCSCKAJFQS-UHFFFAOYSA-N 0 0 346.412 1.524 40 10 EDCBRN CNC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cc2c(cc1O)OCO2 ZINC000006378856 440988880 /nfs/dbraw/zinc/98/88/80/440988880.db2.gz DSSMJYJURFDPIA-INIZCTEOSA-N 0 0 344.323 1.868 40 10 EDCBRN CCOC(=O)CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S ZINC000001277177 440840795 /nfs/dbraw/zinc/84/07/95/440840795.db2.gz JAFJBBXEGCEHNB-QXMHVHEDSA-N 0 0 348.405 1.773 40 10 EDCBRN COC(=O)CN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000001277242 277321494 /nfs/dbraw/zinc/32/14/94/277321494.db2.gz BSYCWQHVVKRWOF-QXMHVHEDSA-N 0 0 348.405 1.407 40 10 EDCBRN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OC(C)=O ZINC000059139576 441226729 /nfs/dbraw/zinc/22/67/29/441226729.db2.gz BMPUKCUEICQQTC-UHFFFAOYSA-N 0 0 348.380 1.219 40 10 EDCBRN CN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)C(=O)NC1=S ZINC000409015745 447681723 /nfs/dbraw/zinc/68/17/23/447681723.db2.gz QITRXDDOIWMYPA-UKTHLTGXSA-N 0 0 327.365 1.439 40 10 EDCBRN CCN(CC)c1ccc([C@H]2C(C(=O)OC)C(C)=Nc3nnnn32)cc1 ZINC000004934496 440931243 /nfs/dbraw/zinc/93/12/43/440931243.db2.gz YVKBNMFNHCBIKQ-HNNXBMFYSA-N 0 0 342.403 1.981 40 10 EDCBRN COC(CNC(C)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O)OC ZINC000103916060 237054897 /nfs/dbraw/zinc/05/48/97/237054897.db2.gz YCJLDZQRWMDOFJ-GDNBJRDFSA-N 0 0 348.359 1.800 40 10 EDCBRN Cc1nc2c(c(=O)[nH]1)CCN(Cc1ccc(N(C)CCO)cc1)C2 ZINC000019576599 212045449 /nfs/dbraw/zinc/04/54/49/212045449.db2.gz XVPQVKYREOJCNN-UHFFFAOYSA-N 0 0 328.416 1.477 40 10 EDCBRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(O)c(O)c1 ZINC000019419197 212027037 /nfs/dbraw/zinc/02/70/37/212027037.db2.gz BZUNEZBJEMJWQV-UHFFFAOYSA-N 0 0 333.340 1.679 40 10 EDCBRN Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1C[C@@H]1CCCO1 ZINC000059109278 441227157 /nfs/dbraw/zinc/22/71/57/441227157.db2.gz XNTJOVJWMPHNCW-AWEZNQCLSA-N 0 0 345.399 1.718 40 10 EDCBRN COC(=O)CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001190817 440840895 /nfs/dbraw/zinc/84/08/95/440840895.db2.gz OVCLVHUOSMUFSO-POHAHGRESA-N 0 0 338.366 1.969 40 10 EDCBRN COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)ccc1OC(C)=O ZINC000408757049 447680879 /nfs/dbraw/zinc/68/08/79/447680879.db2.gz ZJZIYWUFVSGKMT-QPEQYQDCSA-N 0 0 334.353 1.727 40 10 EDCBRN 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