smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000030868624 518943283 /nfs/dbraw/zinc/94/32/83/518943283.db2.gz CTLNGMBQWFMIDK-UHFFFAOYSA-N -1 3 407.879 2.880 40 30 HFEBHM C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc([O-])cc1OC)[C@@H](O)C2 ZINC000096111522 560061268 /nfs/dbraw/zinc/06/12/68/560061268.db2.gz KFFKMHLZUAKCOH-IHMXKHASSA-N -1 3 400.427 2.745 40 30 biogenic,in-vitro HFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C ZINC000057316003 569383188 /nfs/dbraw/zinc/38/31/88/569383188.db2.gz PDBULKVZKWZJKX-UHFFFAOYSA-N -1 3 419.484 2.859 40 30 HFEBHM O=S(=O)(c1ccc(NC(=S)N/N=C\c2ccccc2[O-])cc1)N1CCCCC1 ZINC000017062584 527277993 /nfs/dbraw/zinc/27/79/93/527277993.db2.gz HBJIKGJHUYWZDP-ZHZULCJRSA-N -1 3 418.544 2.887 40 30 HFEBHM C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(F)cc3F)CC2)cn1 ZINC000225928190 559272583 /nfs/dbraw/zinc/27/25/83/559272583.db2.gz CGIBJZCPBPKURK-UHFFFAOYSA-N -1 3 423.441 2.515 40 30 HFEBHM C#CCOc1c(I)cc(C=C2SC(=O)[N-]C2=O)cc1OC ZINC000003769678 568926083 /nfs/dbraw/zinc/92/60/83/568926083.db2.gz LAOLNMAZHPZGDI-YRNVUSSQSA-N -1 3 415.208 2.636 40 30 HFEBHM C=CCNC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009350 569018615 /nfs/dbraw/zinc/01/86/15/569018615.db2.gz SMKQWQWCWARMAE-MRXNPFEDSA-N -1 3 408.907 2.540 40 30 HFEBHM COc1cccc(C=C2SC(=N[N-]c3nc(C)c(C(C)=O)s3)NC2=O)c1O ZINC000017223135 571309405 /nfs/dbraw/zinc/30/94/05/571309405.db2.gz VDFVWDUGQMWNGL-KPKJPENVSA-N -1 3 404.473 2.955 40 30 HFEBHM O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000020673845 526966837 /nfs/dbraw/zinc/96/68/37/526966837.db2.gz WPKYVRVMERNHTP-MRXNPFEDSA-N -1 3 412.877 2.824 40 30 HFEBHM O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000020673828 526968834 /nfs/dbraw/zinc/96/88/34/526968834.db2.gz YMMJBHYNKJWALR-INIZCTEOSA-N -1 3 412.877 2.824 40 30 HFEBHM Cc1ncc(CO)c(/C=N\CCCCCC/N=C\c2c(O)c(C)ncc2CO)c1[O-] ZINC000013704036 558575172 /nfs/dbraw/zinc/57/51/72/558575172.db2.gz SNWKSXOYLZEWPI-CBSQCECLSA-N -1 3 414.506 2.588 40 30 HFEBHM C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc([O-])cc1OC)[C@H](O)C2 ZINC000096111521 560061217 /nfs/dbraw/zinc/06/12/17/560061217.db2.gz KFFKMHLZUAKCOH-KXJNKWKMSA-N -1 3 400.427 2.745 40 30 biogenic,in-vitro HFEBHM C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000019818974 569018538 /nfs/dbraw/zinc/01/85/38/569018538.db2.gz JJDPAVWWHAEVBR-MRXNPFEDSA-N -1 3 407.474 2.858 40 30 HFEBHM CC(C)n1cc(C=[NH+][N-]c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)[n-]2)cn1 ZINC000020910429 519930093 /nfs/dbraw/zinc/93/00/93/519930093.db2.gz YTMLBDCJIOBADF-IEEVUCOHSA-N -1 3 412.523 2.998 40 30 HFEBHM CC(C)n1cc(C=NNc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)[n-]2)cn1 ZINC000020910429 519930108 /nfs/dbraw/zinc/93/01/08/519930108.db2.gz YTMLBDCJIOBADF-IEEVUCOHSA-N -1 3 412.523 2.998 40 30 HFEBHM COc1c(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)c(C)nn1C ZINC000585294707 571308109 /nfs/dbraw/zinc/30/81/09/571308109.db2.gz UHSYMKRKWSHXHK-KRWDZBQOSA-N -1 3 409.519 3.541 40 30 HFEBHM N#CC1=C([O-])N=C(NC(=O)c2ccccc2)NC12CCN(Cc1ccccc1)CC2 ZINC000020673358 526511260 /nfs/dbraw/zinc/51/12/60/526511260.db2.gz VYDUOAYKPFDUNZ-IBGZPJMESA-N -1 3 401.470 2.652 40 30 HFEBHM N#CC(=C([O-])C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1 ZINC000104286286 559159859 /nfs/dbraw/zinc/15/98/59/559159859.db2.gz GQWCRHUVCJUWCU-KFFOMANRSA-N -1 3 416.470 2.606 40 30 HFEBHM C=CCNC(=O)c1ccccc1NC(=O)c1cc([N-]S(C)(=O)=O)ccc1Cl ZINC000216280010 569009247 /nfs/dbraw/zinc/00/92/47/569009247.db2.gz RMZUEHHOIJWHDL-UHFFFAOYSA-N -1 3 407.879 2.880 40 30 HFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc3nsnc3c2)c(C#N)c1C ZINC000057315898 569383179 /nfs/dbraw/zinc/38/31/79/569383179.db2.gz RXMAHKINFJPLDZ-UHFFFAOYSA-N -1 3 417.497 2.846 40 30 HFEBHM O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000020673825 526966618 /nfs/dbraw/zinc/96/66/18/526966618.db2.gz YMMJBHYNKJWALR-MRXNPFEDSA-N -1 3 412.877 2.824 40 30 HFEBHM C=CCn1cc(CN2CCc3c(=O)[n-]c(N4CCOCC4)nc3C2)c2ccccc21 ZINC000072335522 568920361 /nfs/dbraw/zinc/92/03/61/568920361.db2.gz OYLUWIYORONHCM-UHFFFAOYSA-N -1 3 405.502 2.718 40 30 HFEBHM CN(C)c1ncc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)cn1 ZINC000585294065 571304891 /nfs/dbraw/zinc/30/48/91/571304891.db2.gz NKADZWNVUSWKPU-KRWDZBQOSA-N -1 3 406.519 3.346 40 30 HFEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(Cl)c2)cc1 ZINC000408551877 557428580 /nfs/dbraw/zinc/42/85/80/557428580.db2.gz JJNFUWDQUUGZAC-UHFFFAOYSA-N -1 3 410.879 2.830 40 30 HFEBHM COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc([O-])c4)c(=O)n32)cc1 ZINC000408730079 557789358 /nfs/dbraw/zinc/78/93/58/557789358.db2.gz MWQAMWBHNKCGNH-PRWBYUBPSA-N -1 3 420.490 2.538 40 30 HFEBHM O=C(CSc1nc(N=NC2CCCCC2)n[n-]1)NCc1ccc2c(c1)OCO2 ZINC000020493983 558379411 /nfs/dbraw/zinc/37/94/11/558379411.db2.gz SVWYFDBDXYWWKE-UHFFFAOYSA-N -1 3 402.480 2.674 40 30 HFEBHM O=C(CSc1nnc(N=NC2CCCCC2)[n-]1)NCc1ccc2c(c1)OCO2 ZINC000020493983 558379414 /nfs/dbraw/zinc/37/94/14/558379414.db2.gz SVWYFDBDXYWWKE-UHFFFAOYSA-N -1 3 402.480 2.674 40 30 HFEBHM CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c([O-])c(OC)c2)S1 ZINC000409085299 560674264 /nfs/dbraw/zinc/67/42/64/560674264.db2.gz WYKYQXNPPYIIFI-UVTDQMKNSA-N -1 3 421.471 2.757 40 30 HFEBHM C#CCOc1ccc(CN2CCc3c(nc(N4CCC(C)CC4)[n-]c3=O)C2)cc1OC ZINC000072347436 568920091 /nfs/dbraw/zinc/92/00/91/568920091.db2.gz VZLAFVOJCOLHBW-UHFFFAOYSA-N -1 3 422.529 2.997 40 30 HFEBHM C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@H](C)O[C@@H](C)C3)[n-]c2=O)C1 ZINC000072347307 568920160 /nfs/dbraw/zinc/92/01/60/568920160.db2.gz OALNIHBRNXDDHA-IRXDYDNUSA-N -1 3 410.518 2.507 40 30 HFEBHM C=CCc1c(COC)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n-]c1=O ZINC000022448715 519122378 /nfs/dbraw/zinc/12/23/78/519122378.db2.gz YXPQDCWMQUAJKC-UHFFFAOYSA-N -1 3 408.424 2.990 40 30 HFEBHM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1[O-] ZINC000409347858 560713131 /nfs/dbraw/zinc/71/31/31/560713131.db2.gz RFPAYUDHOJTZRT-UHFFFAOYSA-N -1 3 404.220 2.851 40 30 HFEBHM C/N=C1/S/C(=C/c2cc(I)c([O-])c(OC)c2)C(=O)N1C ZINC000033546342 518570806 /nfs/dbraw/zinc/57/08/06/518570806.db2.gz JNFMHOMBOJPMCY-IZGNUEAASA-N -1 3 404.229 2.537 40 30 HFEBHM O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000020673848 526969872 /nfs/dbraw/zinc/96/98/72/526969872.db2.gz WPKYVRVMERNHTP-INIZCTEOSA-N -1 3 412.877 2.824 40 30 HFEBHM C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc([O-])cc1OC)[C@H](O)C2 ZINC000096111520 560061212 /nfs/dbraw/zinc/06/12/12/560061212.db2.gz KFFKMHLZUAKCOH-JNQOSRSFSA-N -1 3 400.427 2.745 40 30 biogenic,in-vitro HFEBHM CCOc1cc(C=NN2C(=S)N=NC2CC)cc(I)c1[O-] ZINC000408875040 560648852 /nfs/dbraw/zinc/64/88/52/560648852.db2.gz HZDZXIZNMZHUFK-VIZOYTHASA-N -1 3 418.260 2.720 40 30 HFEBHM N#CC1=C([O-])N=C(NC(=O)c2ccccc2)NC12CCN(Cc1ccccc1)CC2 ZINC000020673355 526497779 /nfs/dbraw/zinc/49/77/79/526497779.db2.gz VYDUOAYKPFDUNZ-LJQANCHMSA-N -1 3 401.470 2.652 40 30 HFEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1Cl ZINC000408637284 557612111 /nfs/dbraw/zinc/61/21/11/557612111.db2.gz ZMZIBEMKLAZLCX-UHFFFAOYSA-N -1 3 410.879 2.830 40 30 HFEBHM C#CCN1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000409047277 560669740 /nfs/dbraw/zinc/66/97/40/560669740.db2.gz OAOSVASIPPVTJC-YRNVUSSQSA-N -1 3 415.208 2.675 40 30 HFEBHM C=CCNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OCC)cc2)cc1C ZINC000007362019 569337362 /nfs/dbraw/zinc/33/73/62/569337362.db2.gz CETDAWOTPHXQJJ-UHFFFAOYSA-N -1 3 404.488 2.876 40 30 HFEBHM CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c([O-])c([C@@H](C)CO)c(O)c3C(=O)C(=O)C2C1(C)C ZINC000068601821 558863692 /nfs/dbraw/zinc/86/36/92/558863692.db2.gz MJCCDVKRNHYYMN-BCFOBXKBSA-N -1 3 420.458 2.917 40 30 HFEBHM CCOC(=O)c1ccc([N-]c2nc3nonc3nc2N=NCc2sccc2C)cc1 ZINC000408974596 560659971 /nfs/dbraw/zinc/65/99/71/560659971.db2.gz BSMQOQJNSGCACL-KEBDBYFISA-N -1 3 423.458 2.593 40 30 HFEBHM COc1c(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)c(C)nn1C ZINC000585294708 571308066 /nfs/dbraw/zinc/30/80/66/571308066.db2.gz UHSYMKRKWSHXHK-QGZVFWFLSA-N -1 3 409.519 3.541 40 30 HFEBHM CCOc1cc(C=NN2C(=O)CSC2=S)cc(I)c1[O-] ZINC000009234335 557831264 /nfs/dbraw/zinc/83/12/64/557831264.db2.gz HLRRSJHPJDPMEH-LHHJGKSTSA-N -1 3 422.269 2.590 40 30 HFEBHM Cc1ncc(CO)c(/C=N/CCCCCC/N=C/c2c(O)c(C)ncc2CO)c1[O-] ZINC000102832962 559153126 /nfs/dbraw/zinc/15/31/26/559153126.db2.gz SNWKSXOYLZEWPI-ASIDMNOUSA-N -1 3 414.506 2.588 40 30 HFEBHM Cc1ncc(CO)c(/C=N/CCCCCC/N=C\c2c(O)c(C)ncc2CO)c1[O-] ZINC000104243244 559159430 /nfs/dbraw/zinc/15/94/30/559159430.db2.gz SNWKSXOYLZEWPI-QEUMEHMPSA-N -1 3 414.506 2.588 40 30 HFEBHM Cc1ncc(CO)c(/C=N\CCCCCC/N=C/c2c(O)c(C)ncc2CO)c1[O-] ZINC000104243244 559159431 /nfs/dbraw/zinc/15/94/31/559159431.db2.gz SNWKSXOYLZEWPI-QEUMEHMPSA-N -1 3 414.506 2.588 40 30 HFEBHM CN(C)c1ncc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)cn1 ZINC000585294067 571304861 /nfs/dbraw/zinc/30/48/61/571304861.db2.gz NKADZWNVUSWKPU-QGZVFWFLSA-N -1 3 406.519 3.346 40 30 HFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2c(OC)cccc2OC)c(C#N)c1C ZINC000017091839 558820370 /nfs/dbraw/zinc/82/03/70/558820370.db2.gz UNPUMTPFVWZBKB-UHFFFAOYSA-N -1 3 419.484 2.859 40 30 HFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C ZINC000002240946 569323354 /nfs/dbraw/zinc/32/33/54/569323354.db2.gz BSPOAHQVBPFGCE-UHFFFAOYSA-N -1 3 417.468 2.613 40 30 HFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000004435041 560896447 /nfs/dbraw/zinc/89/64/47/560896447.db2.gz ROCPNBZZAAHRMU-RDGWCUKFSA-N -1 3 407.850 2.700 40 30 HFEBHM C=C(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000019818975 569018569 /nfs/dbraw/zinc/01/85/69/569018569.db2.gz JJDPAVWWHAEVBR-INIZCTEOSA-N -1 3 407.474 2.858 40 30 HFEBHM C=CCNC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000020009347 569018693 /nfs/dbraw/zinc/01/86/93/569018693.db2.gz SMKQWQWCWARMAE-INIZCTEOSA-N -1 3 408.907 2.540 40 30 HFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000006469936 569057334 /nfs/dbraw/zinc/05/73/34/569057334.db2.gz XSZCCHIHANCCPA-UHFFFAOYSA-N -1 3 403.441 2.570 40 30 HFEBHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC(C)C)C(=O)N[O-])cc1 ZINC000003808311 560189668 /nfs/dbraw/zinc/18/96/68/560189668.db2.gz VKUYLANQOAKALN-LJQANCHMSA-N -1 3 406.504 2.806 40 30 in-vitro HFEBHM C=CCNC(=O)c1ccccc1NC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020461432 569018877 /nfs/dbraw/zinc/01/88/77/569018877.db2.gz MDPDAGYKWZDNFQ-UHFFFAOYSA-N -1 3 407.879 2.880 40 30 HFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000013147407 569326825 /nfs/dbraw/zinc/32/68/25/569326825.db2.gz ROCPNBZZAAHRMU-YRXQGLPXSA-N -1 3 407.850 2.700 40 30 HFEBHM COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1[O-] ZINC000408860102 560647994 /nfs/dbraw/zinc/64/79/94/560647994.db2.gz SDWLQEZPXKYNPK-CAOOACKPSA-N -1 3 403.229 2.615 40 30 HFEBHM CN1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)[n-]3)sc2C1 ZINC000408580226 569385928 /nfs/dbraw/zinc/38/59/28/569385928.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N -1 3 400.489 2.717 40 30 HFEBHM CN1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccco4)n[n-]3)sc2C1 ZINC000408580226 569385929 /nfs/dbraw/zinc/38/59/29/569385929.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N -1 3 400.489 2.717 40 30 HFEBHM CN1CCc2c(C#N)c(NC(=O)CSc3n[n-]c(-c4ccco4)n3)sc2C1 ZINC000408580226 569385930 /nfs/dbraw/zinc/38/59/30/569385930.db2.gz BHMNLXFOHCBQSG-UHFFFAOYSA-N -1 3 400.489 2.717 40 30 HFEBHM C#CCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000027369844 518314922 /nfs/dbraw/zinc/31/49/22/518314922.db2.gz HOHSJFRWVYRWOA-MDWZMJQESA-N -1 3 409.261 2.576 40 30 HFEBHM CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1[O-] ZINC000409354291 560714300 /nfs/dbraw/zinc/71/43/00/560714300.db2.gz BQPKHJOUEIXZNL-UHFFFAOYSA-N -1 3 404.220 2.851 40 30 HFEBHM CCOc1cc(C=NNc2nc([O-])cs2)ccc1OC(=O)c1ccccc1OC ZINC000006537641 569361888 /nfs/dbraw/zinc/36/18/88/569361888.db2.gz IGWUVMUFRPCUTM-SRZZPIQSSA-N -1 3 413.455 2.866 40 30 HFEBHM COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc([O-])c4)c(=O)n32)cc1 ZINC000408730081 557789674 /nfs/dbraw/zinc/78/96/74/557789674.db2.gz MWQAMWBHNKCGNH-SRKIZSPNSA-N -1 3 420.490 2.538 40 30 HFEBHM O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1)Nc1ccc(F)cc1F ZINC000020457366 558370470 /nfs/dbraw/zinc/37/04/70/558370470.db2.gz CTLFMTMZUREMNB-DNTJNYDQSA-N -1 3 404.402 2.965 40 30 HFEBHM O=C(CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1)Nc1ccc(F)cc1F ZINC000020457366 558370472 /nfs/dbraw/zinc/37/04/72/558370472.db2.gz CTLFMTMZUREMNB-DNTJNYDQSA-N -1 3 404.402 2.965 40 30 HFEBHM COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CC(C)C)C(=O)N[O-])cc1 ZINC000010450282 560211339 /nfs/dbraw/zinc/21/13/39/560211339.db2.gz VKUYLANQOAKALN-IBGZPJMESA-N -1 3 406.504 2.806 40 30 in-vitro HFEBHM COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)c2c(=O)[n-]c(C)nc2O1 ZINC000066088285 568940687 /nfs/dbraw/zinc/94/06/87/568940687.db2.gz DIRQIASBGCTJAH-MRXNPFEDSA-N -1 3 402.406 2.913 40 30 HFEBHM COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1[O-] ZINC000408751209 557812571 /nfs/dbraw/zinc/81/25/71/557812571.db2.gz XSYMNHQESXFAJT-SOFYXZRVSA-N -1 3 414.159 2.755 40 30 HFEBHM CCOC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000020503072 558380942 /nfs/dbraw/zinc/38/09/42/558380942.db2.gz OHTTZBSRJZMPDX-UHFFFAOYSA-N -1 3 407.430 2.726 40 30 HFEBHM CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c([O-])c([C@H](C)CO)c(O)c3C(=O)C(=O)C2C1(C)C ZINC000068601827 558863648 /nfs/dbraw/zinc/86/36/48/558863648.db2.gz MJCCDVKRNHYYMN-FGVQXUMUSA-N -1 3 420.458 2.917 40 30 HFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1[O-] ZINC000004435031 560896442 /nfs/dbraw/zinc/89/64/42/560896442.db2.gz ROCPNBZZAAHRMU-ZYSBLVPFSA-N -1 3 407.850 2.700 40 30 HFEBHM COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)c2c(=O)[n-]c(C)nc2O1 ZINC000066088284 568940671 /nfs/dbraw/zinc/94/06/71/568940671.db2.gz DIRQIASBGCTJAH-INIZCTEOSA-N -1 3 402.406 2.913 40 30 HFEBHM C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@@H](C)O[C@H](C)C3)[n-]c2=O)C1 ZINC000019497611 569017885 /nfs/dbraw/zinc/01/78/85/569017885.db2.gz OALNIHBRNXDDHA-IAGOWNOFSA-N -1 3 410.518 2.919 40 30 HFEBHM O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2[O-])cc1)N1CCCCC1 ZINC000006513725 557706100 /nfs/dbraw/zinc/70/61/00/557706100.db2.gz HBJIKGJHUYWZDP-XSFVSMFZSA-N -1 3 418.544 2.887 40 30 HFEBHM COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(Br)c1[O-] ZINC000003663883 560891735 /nfs/dbraw/zinc/89/17/35/560891735.db2.gz NHOSSFPJIXFCTK-IWBHGEHPSA-N -1 3 417.259 2.694 40 30 HFEBHM C=CCOc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2ccccc2F)cn1 ZINC000225922711 559272604 /nfs/dbraw/zinc/27/26/04/559272604.db2.gz SNJDERDOUGLFJW-UHFFFAOYSA-N -1 3 407.467 2.622 40 30 HFEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1 ZINC000225710640 519041873 /nfs/dbraw/zinc/04/18/73/519041873.db2.gz KPUIDHGYBGWBON-UHFFFAOYSA-N -1 3 416.455 2.714 40 30 HFEBHM CCOc1cc(C=NNc2nnc(SCC(=O)Nc3nccs3)[n-]2)ccc1O ZINC000020175758 558343806 /nfs/dbraw/zinc/34/38/06/558343806.db2.gz VTFVEIGEYCNDSG-QGMBQPNBSA-N -1 3 419.492 2.542 40 30 HFEBHM CCOc1cc(C=[NH+][N-]c2nnc(SCC(=O)Nc3nccs3)[n-]2)ccc1O ZINC000020175758 558343809 /nfs/dbraw/zinc/34/38/09/558343809.db2.gz VTFVEIGEYCNDSG-QGMBQPNBSA-N -1 3 419.492 2.542 40 30 HFEBHM COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(Br)c1[O-] ZINC000009028384 569391304 /nfs/dbraw/zinc/39/13/04/569391304.db2.gz NHOSSFPJIXFCTK-KAGHNGDTSA-N -1 3 417.259 2.694 40 30 HFEBHM C#CCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000032111777 518315332 /nfs/dbraw/zinc/31/53/32/518315332.db2.gz JXNIDIVIAMWZNJ-NTEUORMPSA-N -1 3 423.288 2.966 40 30 HFEBHM Cc1c(C#N)c([N-]C(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)N1CCOCC1 ZINC000005007056 560620641 /nfs/dbraw/zinc/62/06/41/560620641.db2.gz OHVNVMMNSGRHKA-UHFFFAOYSA-N -1 3 400.416 2.561 40 30 HFEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000032126789 521615519 /nfs/dbraw/zinc/61/55/19/521615519.db2.gz OTHYQDKWRAFHJP-UHFFFAOYSA-N -1 3 417.468 2.960 40 30 HFEBHM C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc([O-])cc1OC)[C@@H](O)C2 ZINC000096111523 560061238 /nfs/dbraw/zinc/06/12/38/560061238.db2.gz KFFKMHLZUAKCOH-TYNOOCNWSA-N -1 3 400.427 2.745 40 30 biogenic,in-vitro HFEBHM C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@@H](C)O[C@@H](C)C3)[n-]c2=O)C1 ZINC000012182620 568993737 /nfs/dbraw/zinc/99/37/37/568993737.db2.gz OALNIHBRNXDDHA-CALCHBBNSA-N -1 3 410.518 2.507 40 30 HFEBHM CCOc1cc(C=NNc2nc([O-])cs2)ccc1OC(=O)c1ccc(F)cc1 ZINC000006537619 569333275 /nfs/dbraw/zinc/33/32/75/569333275.db2.gz JAGIQQOWUFHUIC-UFFVCSGVSA-N -1 3 401.419 2.997 40 30 HFEBHM CC(C)n1cc(C=[NH+][N-]c2nnc(SCC(=O)N[C@H](C)c3ccccc3)[n-]2)cn1 ZINC000020910434 519930326 /nfs/dbraw/zinc/93/03/26/519930326.db2.gz YTMLBDCJIOBADF-UMXKZIAQSA-N -1 3 412.523 2.998 40 30 HFEBHM CC(C)n1cc(C=NNc2nnc(SCC(=O)N[C@H](C)c3ccccc3)[n-]2)cn1 ZINC000020910434 519930334 /nfs/dbraw/zinc/93/03/34/519930334.db2.gz YTMLBDCJIOBADF-UMXKZIAQSA-N -1 3 412.523 2.998 40 30 HFEBHM CCOc1cc(C=NNc2nc(NC)nc(Nc3ccccc3)n2)cc(Cl)c1[O-] ZINC000408974601 560659981 /nfs/dbraw/zinc/65/99/81/560659981.db2.gz FJULWRJGCZKDLZ-SSDVNMTOSA-N -1 3 413.869 2.704 40 30 HFEBHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1[O-] ZINC000013147405 569326778 /nfs/dbraw/zinc/32/67/78/569326778.db2.gz ROCPNBZZAAHRMU-ZXLZKYRFSA-N -1 3 407.850 2.700 40 30 HFEBHM O=S1(=O)N=C(N(CCc2ccncc2)/N=C/c2ccccc2[O-])c2ccccc21 ZINC000059417236 568705800 /nfs/dbraw/zinc/70/58/00/568705800.db2.gz SFPIAGNWXKCYCT-HZHRSRAPSA-N -1 3 406.467 2.815 40 30 HFEBHM