smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CC[C@@H](C(=O)[O-])[C@H](C)[N@H+]1Cc1ccc(OCC(F)(F)F)nn1 ZINC001548448250 1124291744 /nfs/dbraw/zinc/29/17/44/1124291744.db2.gz WPVACIPRSXZPAC-JFGNBEQYSA-N 0 1 347.337 2.491 40 0 EEABMN CCCNC(=O)c1cc([C@H]2CCCN(Cc3cnn(C)c3C)C2)no1 ZINC000019503737 202010090 /nfs/dbraw/zinc/01/00/90/202010090.db2.gz XIIGPGMSJYURAE-AWEZNQCLSA-N 0 1 345.447 2.236 40 0 EEABMN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)n[nH]1 ZINC000161938367 201397842 /nfs/dbraw/zinc/39/78/42/201397842.db2.gz RPMFEPIBTJYJRW-SNVBAGLBSA-N 0 1 347.394 2.312 40 0 EEABMN Cc1nc([C@@H]2CCCN(C(=O)Cc3cccnc3)C2)cc2cncn21 ZINC000257265404 244361713 /nfs/dbraw/zinc/36/17/13/244361713.db2.gz LYNIRWHUEITUNN-MRXNPFEDSA-N 0 1 335.411 2.381 40 0 EEABMN CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(F)c2)cs1 ZINC000006681639 205815796 /nfs/dbraw/zinc/81/57/96/205815796.db2.gz GRGVQFVIMIRUPE-UHFFFAOYSA-N 0 1 328.390 2.438 40 0 EEABMN COc1c(Br)c(C)sc1C(=O)NN1CCCCC1=O ZINC000096430825 218804840 /nfs/dbraw/zinc/80/48/40/218804840.db2.gz HLFPQONNCUHIST-UHFFFAOYSA-N 0 1 347.234 2.485 40 0 EEABMN CCOC(=O)c1cc(Br)ccc1N1CCN(C)CC1 ZINC000039951708 132398235 /nfs/dbraw/zinc/39/82/35/132398235.db2.gz ZBWPRZUAVQMTTA-UHFFFAOYSA-N 0 1 327.222 2.378 40 0 EEABMN COc1cc(C)c(S(=O)(=O)Nc2cc(C)nn2C)cc1Cl ZINC000331178046 311824522 /nfs/dbraw/zinc/82/45/22/311824522.db2.gz GCTRKSPZWATZCJ-UHFFFAOYSA-N 0 1 329.809 2.500 40 0 EEABMN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)n1 ZINC000057280256 441104487 /nfs/dbraw/zinc/10/44/87/441104487.db2.gz XCBNKNAMRYCXEB-UHFFFAOYSA-N 0 1 345.424 2.445 40 0 EEABMN O=C(NCc1ccco1)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccco2)O1 ZINC000096057546 463158879 /nfs/dbraw/zinc/15/88/79/463158879.db2.gz IUERGBHWRJRJSY-BRWVUGGUSA-N 0 1 330.384 2.311 40 0 EEABMN O=C(NCc1ccco1)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096057546 463158885 /nfs/dbraw/zinc/15/88/85/463158885.db2.gz IUERGBHWRJRJSY-BRWVUGGUSA-N 0 1 330.384 2.311 40 0 EEABMN Cc1ccc(CN2CC[C@@]3(CC(C(=O)NCC4CC4)=NO3)C2)s1 ZINC000096074493 463167964 /nfs/dbraw/zinc/16/79/64/463167964.db2.gz VHKHRYAQWKIQHX-QGZVFWFLSA-N 0 1 333.457 2.304 40 0 EEABMN O=C([O-])C[N@@H+](C[C@@H]1CCN(C(=O)OCc2ccccc2)C1)C1CC1 ZINC000079391615 463209985 /nfs/dbraw/zinc/20/99/85/463209985.db2.gz QYJYLZILFJUZBE-OAHLLOKOSA-N 0 1 332.400 2.194 40 0 EEABMN Fc1ccc(CN2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)cc1 ZINC000096249734 463226886 /nfs/dbraw/zinc/22/68/86/463226886.db2.gz SRLXOVFRUBOMER-SJLPKXTDSA-N 0 1 342.418 2.343 40 0 EEABMN CCc1nc(CN2CCN(CCCc3cnn(C)c3)CC2)cs1 ZINC000096414833 463246991 /nfs/dbraw/zinc/24/69/91/463246991.db2.gz JVAFOPJSXQNHDE-UHFFFAOYSA-N 0 1 333.505 2.189 40 0 EEABMN CC(=O)Nc1cc(F)c(S(=O)(=O)NCc2cccs2)c(F)c1 ZINC000096427614 463257071 /nfs/dbraw/zinc/25/70/71/463257071.db2.gz MNSYMZKQHQUGLI-UHFFFAOYSA-N 0 1 346.380 2.463 40 0 EEABMN CSC[C@H]1CCN(C(=O)c2cccc(CN3CCN(C)CC3)c2)C1 ZINC000096444784 463269315 /nfs/dbraw/zinc/26/93/15/463269315.db2.gz QNZGSJZPHJIUJW-KRWDZBQOSA-N 0 1 347.528 2.259 40 0 EEABMN C[C@@H](NCC(=O)N1CCO[C@H](c2ccc(F)cc2)C1)c1ccncc1 ZINC000097370672 463355418 /nfs/dbraw/zinc/35/54/18/463355418.db2.gz ZFWNZYIXMRQCRD-KDOFPFPSSA-N 0 1 343.402 2.471 40 0 EEABMN Cc1ncsc1CN1C[C@@H](N2CCCC2=O)[C@H]2OCCC[C@H]2C1 ZINC000097953444 463366369 /nfs/dbraw/zinc/36/63/69/463366369.db2.gz MVQNEZQEXXCWMB-VBQJREDUSA-N 0 1 335.473 2.053 40 0 EEABMN COc1cccc(CN2CC[C@@H](c3n[nH]cc3C(=O)N(C)C)C2)c1F ZINC000257278478 463758221 /nfs/dbraw/zinc/75/82/21/463758221.db2.gz OCKWIMZRPQMBDF-CYBMUJFWSA-N 0 1 346.406 2.249 40 0 EEABMN Cc1ccnn1CCC(=O)N1CCC[C@@H]1c1cccc(CN(C)C)n1 ZINC000257285954 463763665 /nfs/dbraw/zinc/76/36/65/463763665.db2.gz PJNYCGHVOLUUSM-GOSISDBHSA-N 0 1 341.459 2.402 40 0 EEABMN CC(=O)N1CC2(CCN(Cc3ccc(F)cn3)CC2)C[C@H](O)C1(C)C ZINC000257326688 463779491 /nfs/dbraw/zinc/77/94/91/463779491.db2.gz WYFAWWPDUPYPBB-KRWDZBQOSA-N 0 1 349.450 2.195 40 0 EEABMN CCN1CCC(O)(c2csc(CN(C)Cc3cccnc3)n2)CC1 ZINC000225425544 464159794 /nfs/dbraw/zinc/15/97/94/464159794.db2.gz TZSWLUSXXCZJQC-UHFFFAOYSA-N 0 1 346.500 2.473 40 0 biogenic,in-vitro EEABMN Cn1cnc2c1[C@H](C(=O)NCCc1cccs1)CN(CC1CC1)C2 ZINC000248005779 464723111 /nfs/dbraw/zinc/72/31/11/464723111.db2.gz BWNCFNRACQFFKD-OAHLLOKOSA-N 0 1 344.484 2.150 40 0 EEABMN CCS(=O)(=O)N(C)C1CCN(CCOC2CCCCCC2)CC1 ZINC000077284715 202392109 /nfs/dbraw/zinc/39/21/09/202392109.db2.gz QKNMPBIJGPQLPS-UHFFFAOYSA-N 0 1 346.537 2.472 40 0 EEABMN O=C(CN1CCC2(CC1)CC=CCOC2)NCCOc1ccccc1 ZINC000257236026 244230578 /nfs/dbraw/zinc/23/05/78/244230578.db2.gz HANNQVUONCCDEL-UHFFFAOYSA-N 0 1 344.455 2.240 40 0 EEABMN O=C(c1cc(-c2cccnc2)[nH]n1)N1CCC[C@H](c2cnccn2)C1 ZINC000257260686 244348524 /nfs/dbraw/zinc/34/85/24/244348524.db2.gz LDXFOUCHMDVVLQ-AWEZNQCLSA-N 0 1 334.383 2.282 40 0 EEABMN c1ccc(-c2nnc3ccc(N4CCN(CC5CC5)CC4)nn32)cc1 ZINC000053574571 132188422 /nfs/dbraw/zinc/18/84/22/132188422.db2.gz AJRGHHYUBJGBAV-UHFFFAOYSA-N 0 1 334.427 2.323 40 0 EEABMN Cc1cc(-c2c[nH]nc2C2CCN(CC(=O)N3CCCC3)CC2)on1 ZINC000012118753 462844076 /nfs/dbraw/zinc/84/40/76/462844076.db2.gz MZUVJMMRHFXHGC-UHFFFAOYSA-N 0 1 343.431 2.175 40 0 EEABMN Cc1nc(CN2C[C@H](C(=O)N3CCCC3)C3(C2)CCOCC3)cs1 ZINC000096038484 463142505 /nfs/dbraw/zinc/14/25/05/463142505.db2.gz BXZMBPSUCSCPRN-MRXNPFEDSA-N 0 1 349.500 2.303 40 0 EEABMN CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(Cc1cn(C)c3ccccc13)C2 ZINC000096038696 463144116 /nfs/dbraw/zinc/14/41/16/463144116.db2.gz CPHCLAGYFOFXNT-UYAOXDASSA-N 0 1 341.455 2.248 40 0 EEABMN O=C1N(Cc2cccnc2)CC[C@]12CCN(Cc1nccs1)C2 ZINC000096050503 463154827 /nfs/dbraw/zinc/15/48/27/463154827.db2.gz RWPLLGPSFVBMIH-KRWDZBQOSA-N 0 1 328.441 2.163 40 0 EEABMN O=C(C[C@@H]1COC[C@H]2C[N@H+](Cc3ccc(F)cc3)C[C@H]21)NC1CC1 ZINC000096057281 463158847 /nfs/dbraw/zinc/15/88/47/463158847.db2.gz OKQJNFKWQRHNOG-RKVPGOIHSA-N 0 1 332.419 2.189 40 0 EEABMN C[C@H]1c2ncc(CN3CCN(C)CC3)n2CCN1Cc1cccs1 ZINC000096062005 463161941 /nfs/dbraw/zinc/16/19/41/463161941.db2.gz AKQRUILYYCCTHC-HNNXBMFYSA-N 0 1 345.516 2.269 40 0 EEABMN Cn1cc(CN2CCC[C@@]3(C[C@H](OCc4cccnc4)CO3)C2)cn1 ZINC000096073593 463167541 /nfs/dbraw/zinc/16/75/41/463167541.db2.gz FWXQJGPSIRCXFO-RBUKOAKNSA-N 0 1 342.443 2.155 40 0 EEABMN CC(C)N(C)Cc1cn2c(n1)CN(C(=O)Cc1ccsc1)CC2 ZINC000096197206 463203154 /nfs/dbraw/zinc/20/31/54/463203154.db2.gz ZXOJWIDDJWCDQW-UHFFFAOYSA-N 0 1 332.473 2.370 40 0 EEABMN O=C([O-])C[N@H+]1CCC[C@H]1CN(C(=O)OCc1ccccc1)C1CC1 ZINC000079413995 463213379 /nfs/dbraw/zinc/21/33/79/463213379.db2.gz NVYCVUMILXBWFE-INIZCTEOSA-N 0 1 332.400 2.337 40 0 EEABMN O=C(C[C@H]1CO[C@@H]2CN(Cc3ccco3)C[C@H]12)Nc1cccnc1 ZINC000096216834 463215661 /nfs/dbraw/zinc/21/56/61/463215661.db2.gz RLLUXRQOIGXRAQ-IAOVAPTHSA-N 0 1 327.384 2.150 40 0 EEABMN COCCN1CC[C@H](NC(=O)N(C)Cc2ccccc2Cl)C1 ZINC000096413342 463245781 /nfs/dbraw/zinc/24/57/81/463245781.db2.gz NIRSNSVTHDFWCS-AWEZNQCLSA-N 0 1 325.840 2.202 40 0 EEABMN CCc1nc(CN2CCN(C(=O)C[C@H](C)c3ccccc3)CC2)n[nH]1 ZINC000097096431 463322559 /nfs/dbraw/zinc/32/25/59/463322559.db2.gz NGWDSAXKUVQQQP-HNNXBMFYSA-N 0 1 341.459 2.205 40 0 EEABMN Cc1n[nH]cc1[C@@H](C)NCCNS(=O)(=O)c1cccc(Cl)c1 ZINC000097233915 463350970 /nfs/dbraw/zinc/35/09/70/463350970.db2.gz HOKSHLUUKLALIT-SNVBAGLBSA-N 0 1 342.852 2.001 40 0 EEABMN CNC(=O)c1c[nH]nc1[C@@]1(C)CCC[N@@H+](Cc2cccc(OC)c2)C1 ZINC000257266835 463757802 /nfs/dbraw/zinc/75/78/02/463757802.db2.gz MESWTBMJOREUSV-IBGZPJMESA-N 0 1 342.443 2.332 40 0 EEABMN CNC(=O)c1c[nH]nc1[C@@]1(C)CCCN(Cc2cccc(OC)c2)C1 ZINC000257266835 463757809 /nfs/dbraw/zinc/75/78/09/463757809.db2.gz MESWTBMJOREUSV-IBGZPJMESA-N 0 1 342.443 2.332 40 0 EEABMN CN1CCN(CCNC(=O)Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000224979936 464152903 /nfs/dbraw/zinc/15/29/03/464152903.db2.gz OMHIEAKCXMKRIN-UHFFFAOYSA-N 0 1 337.467 2.260 40 0 EEABMN S=C(NCc1ccco1)N1CCN(C2Cc3ccccc3C2)CC1 ZINC000225212136 464155003 /nfs/dbraw/zinc/15/50/03/464155003.db2.gz NNNMDJDEKVETRQ-UHFFFAOYSA-N 0 1 341.480 2.439 40 0 EEABMN O=C(NC[C@@H]1C[C@@H](O)CN1Cc1ccccc1)c1ccoc1Cl ZINC000241657666 464454646 /nfs/dbraw/zinc/45/46/46/464454646.db2.gz PYGLZKPUBXGBBT-UONOGXRCSA-N 0 1 334.803 2.298 40 0 EEABMN CC(C)N(C)c1ccccc1CNC(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000253421025 465009411 /nfs/dbraw/zinc/00/94/11/465009411.db2.gz XNEGJOQMFCAGAK-CYBMUJFWSA-N 0 1 327.432 2.071 40 0 EEABMN CC(C)N(C)c1ccccc1CNC(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000253421025 465009417 /nfs/dbraw/zinc/00/94/17/465009417.db2.gz XNEGJOQMFCAGAK-CYBMUJFWSA-N 0 1 327.432 2.071 40 0 EEABMN CNc1ncccc1CN1CC[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585269502 468996921 /nfs/dbraw/zinc/99/69/21/468996921.db2.gz XFYXRYAXIKELLC-SFHVURJKSA-N 0 1 331.391 2.278 40 0 EEABMN CO[C@H]1CCCN(Cc2[nH]cnc2C)[C@H]1CCC(=O)N1CCCC1 ZINC000585275808 469000826 /nfs/dbraw/zinc/00/08/26/469000826.db2.gz JUMVLNOECLURGU-IRXDYDNUSA-N 0 1 334.464 2.100 40 0 EEABMN CNC(=O)CC[C@]1(OC)CCCN(Cc2ccc(OC)cc2F)C1 ZINC000585276963 469001686 /nfs/dbraw/zinc/00/16/86/469001686.db2.gz FEQRFXCHALUGDY-GOSISDBHSA-N 0 1 338.423 2.342 40 0 EEABMN CNC(=O)CC[C@@]1(OC)CCCN(Cc2ccc(OC)cc2F)C1 ZINC000585276967 469002477 /nfs/dbraw/zinc/00/24/77/469002477.db2.gz FEQRFXCHALUGDY-SFHVURJKSA-N 0 1 338.423 2.342 40 0 EEABMN CO[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)Cc2c[nH]cn2)C1 ZINC000585277807 469003787 /nfs/dbraw/zinc/00/37/87/469003787.db2.gz POQDOYLNFPTJEG-SFHVURJKSA-N 0 1 347.390 2.178 40 0 EEABMN CN1C(=O)CCC[C@H]2CN(C(=O)c3[nH]nc4ccccc43)CC[C@H]21 ZINC000257206285 536307325 /nfs/dbraw/zinc/30/73/25/536307325.db2.gz BCSBNVHZEQPJQO-SWLSCSKDSA-N 0 1 326.400 2.036 40 0 EEABMN CCn1c(C)cc2[nH]nc(NC(=O)c3ccnn3C3CCC3)c2c1=O ZINC000899175016 693646561 /nfs/dbraw/zinc/64/65/61/693646561.db2.gz PKMISTQVGJWQEN-UHFFFAOYSA-N 0 1 340.387 2.227 40 0 EEABMN O=C([O-])C[N@@H+](C1CC1)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000079391618 202434058 /nfs/dbraw/zinc/43/40/58/202434058.db2.gz BLOICDLZVSKERK-MRXNPFEDSA-N 0 1 332.400 2.337 40 0 EEABMN COCCN1CCN(Cc2c3cccnc3[nH]c2C(F)(F)F)CC1 ZINC000072393704 203213126 /nfs/dbraw/zinc/21/31/26/203213126.db2.gz DYGHOUZYTHEJIF-UHFFFAOYSA-N 0 1 342.365 2.346 40 0 EEABMN C[C@@]1(c2ncc(CNC(=O)c3[nH]nc4c3CCC4)cn2)CCCCO1 ZINC000257259310 244289942 /nfs/dbraw/zinc/28/99/42/244289942.db2.gz KXTHIBKSPUXPIG-SFHVURJKSA-N 0 1 341.415 2.034 40 0 EEABMN Cc1nn(C)c(C)c1CN1CCC[C@H]1c1nccc(CN(C)C)n1 ZINC000257269078 244370512 /nfs/dbraw/zinc/37/05/12/244370512.db2.gz MOMBPTMCEIYQND-KRWDZBQOSA-N 0 1 328.464 2.226 40 0 EEABMN O=C(CSc1nc(-c2ccccn2)n[nH]1)N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000004488118 462633244 /nfs/dbraw/zinc/63/32/44/462633244.db2.gz FLUMZUYIHRRTPF-DMDPSCGWSA-N 0 1 329.429 2.264 40 0 EEABMN CC(C)(C)OC(=O)N[C@@H]1CCC[N@H+]([C@H](C(=O)[O-])c2ccncc2)C1 ZINC000095864954 463108281 /nfs/dbraw/zinc/10/82/81/463108281.db2.gz KOVNJSQFKBLESW-KGLIPLIRSA-N 0 1 335.404 2.196 40 0 EEABMN CN(C(=O)c1[nH]nc2ccccc21)[C@H]1CCN(c2ccccc2)C1=O ZINC000078915043 463167012 /nfs/dbraw/zinc/16/70/12/463167012.db2.gz PRIVNHOQZOPWHG-INIZCTEOSA-N 0 1 334.379 2.440 40 0 EEABMN CCS(=O)(=O)N1C[C@@H]2CN(Cc3cccc(Cl)c3)C[C@H]2C1 ZINC000096080792 463169362 /nfs/dbraw/zinc/16/93/62/463169362.db2.gz IOBVFKMQKMXIAN-KBPBESRZSA-N 0 1 328.865 2.053 40 0 EEABMN O=C(NC[C@]12COC[C@H]1CN(Cc1ccccc1F)C2)c1ccco1 ZINC000096108454 463177329 /nfs/dbraw/zinc/17/73/29/463177329.db2.gz FHICBGDOIXLXFP-BEFAXECRSA-N 0 1 344.386 2.297 40 0 EEABMN Cn1ccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccc(F)cc3[nH]2)C1 ZINC000096112233 463179276 /nfs/dbraw/zinc/17/92/76/463179276.db2.gz OTWCIWAXZDYGBI-DOMZBBRYSA-N 0 1 347.369 2.175 40 0 biogenic,in-vitro EEABMN CN(Cc1cncnc1)[C@@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12 ZINC000096186015 463197347 /nfs/dbraw/zinc/19/73/47/463197347.db2.gz YTZQACZKUMBTIX-KURKYZTESA-N 0 1 344.484 2.402 40 0 EEABMN COCCN1CCC[C@@H]1CNC(=O)c1sc(C)cc1OC(F)F ZINC000079310165 463204756 /nfs/dbraw/zinc/20/47/56/463204756.db2.gz HJSYXGQIDDFFFF-LLVKDONJSA-N 0 1 348.415 2.499 40 0 EEABMN c1csc(CN2CC[C@]3(C2)COCCN(Cc2ccccn2)C3)n1 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