smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)N(CCN(C)C)C(=O)C[C@H]12 ZINC000005850652 204154894 /nfs/dbraw/zinc/15/48/94/204154894.db2.gz NSHFMXJGYQEOFH-VAWZGJIGSA-N 0 3 384.520 3.078 1 0 GGAFHN CCN(Cc1ccncc1)[C@@H]1CCCN(C(=O)c2csc(SC)n2)C1 ZINC000011667581 204349998 /nfs/dbraw/zinc/34/99/98/204349998.db2.gz UAVIXQJECXYYNQ-OAHLLOKOSA-N 0 3 376.551 3.387 1 0 GGAFHN CCN(Cc1ccncc1)[C@H]1CCCN(C(=O)c2csc(SC)n2)C1 ZINC000011667587 204350354 /nfs/dbraw/zinc/35/03/54/204350354.db2.gz UAVIXQJECXYYNQ-HNNXBMFYSA-N 0 3 376.551 3.387 1 0 GGAFHN COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)n3)N3CCC[C@@]23C1=O ZINC000012320318 204397403 /nfs/dbraw/zinc/39/74/03/204397403.db2.gz JAFBRVZWAUSSAY-LEDOBFOHSA-N 0 3 377.488 3.337 3 0 GGAFHN O=C(CCO[N+](=O)[O-])NCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000029136027 204887630 /nfs/dbraw/zinc/88/76/30/204887630.db2.gz FZBSIZBRWNKKOD-UHFFFAOYSA-N 0 3 386.452 3.020 1 0 GGAFHN Ic1ccc(Oc2ccc(N3CCNCC3)cc2)cc1 ZINC000034883786 204978390 /nfs/dbraw/zinc/97/83/90/204978390.db2.gz AFIBQMXKOKSOEJ-UHFFFAOYSA-N 0 3 380.229 3.493 1 0 in-vivo GGAFHN O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(N2CCNCC2)c1Cl ZINC000038468623 205036530 /nfs/dbraw/zinc/03/65/30/205036530.db2.gz VGSCCXHEFUGWKB-UHFFFAOYSA-N 0 3 388.943 3.091 1 0 GGAFHN CN(C)CCc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000038544696 205037980 /nfs/dbraw/zinc/03/79/80/205037980.db2.gz DDXUKRBTIMUEPW-UHFFFAOYSA-N 0 3 376.439 3.284 1 0 GGAFHN CN(CCN1CCCCC1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000040421122 205065198 /nfs/dbraw/zinc/06/51/98/205065198.db2.gz LJXKGVYWGPLJGB-UHFFFAOYSA-N 0 3 385.508 3.024 1 0 GGAFHN CN1CCC[C@@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c32)C1 ZINC000040430978 205065489 /nfs/dbraw/zinc/06/54/89/205065489.db2.gz CTUHJNJXPMROFF-CYBMUJFWSA-N 0 3 389.459 3.127 1 0 GGAFHN CN(c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2n1)C1CCN(C)CC1 ZINC000040429269 205066181 /nfs/dbraw/zinc/06/61/81/205066181.db2.gz FLOQWWLPIRCNAE-UHFFFAOYSA-N 0 3 390.413 3.341 1 0 GGAFHN COc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000040414145 205066217 /nfs/dbraw/zinc/06/62/17/205066217.db2.gz GDQOSKCQHSLKAE-UHFFFAOYSA-N 0 3 398.459 3.426 1 0 GGAFHN CC(C)c1ccc(CC[N-]S(=O)(=O)c2cc(C(N)=[NH2+])ccc2Cl)cc1 ZINC000040848170 205073387 /nfs/dbraw/zinc/07/33/87/205073387.db2.gz GCHOSJGXMHKADP-UHFFFAOYSA-N 0 3 379.913 3.268 1 0 GGAFHN O=S(=O)(c1ccc2nc(N3CCNCC3)oc2c1)c1cccc2ccccc21 ZINC000040863730 205074189 /nfs/dbraw/zinc/07/41/89/205074189.db2.gz XIXJSYHSMPCRSE-UHFFFAOYSA-N 0 3 393.468 3.223 1 0 GGAFHN O=S(=O)(c1cccc2oc(N3CCNCC3)nc21)c1cccc2ccccc21 ZINC000040860917 205074301 /nfs/dbraw/zinc/07/43/01/205074301.db2.gz UADPBBCFLSQPJT-UHFFFAOYSA-N 0 3 393.468 3.223 1 0 GGAFHN CCOC[C@@]1(CN2CCCCC2)COc2ccc3c(C)cc(=O)oc3c2C1=O ZINC000049032719 205125808 /nfs/dbraw/zinc/12/58/08/205125808.db2.gz GPUMQWDWNBSHCU-QFIPXVFZSA-N 0 3 385.460 3.185 1 0 GGAFHN CN1CCCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049111146 205125846 /nfs/dbraw/zinc/12/58/46/205125846.db2.gz IDJNGOYBTYPVDN-UHFFFAOYSA-N 0 3 385.471 3.079 1 0 GGAFHN Cc1cc2c(cc1F)nc1c(c2CNCCO)Cn2c-1cc1ccccc1c2=O ZINC000058576203 205176046 /nfs/dbraw/zinc/17/60/46/205176046.db2.gz CVKVEMAZMGVROD-UHFFFAOYSA-N 0 3 389.430 3.108 1 0 GGAFHN CN(C)CCNC(=O)[C@]1(C)Cc2c(nccc2-c2cccc(C(F)(F)F)c2)O1 ZINC000061897073 205182539 /nfs/dbraw/zinc/18/25/39/205182539.db2.gz SLEVBLQZPQMSSP-IBGZPJMESA-N 0 3 393.409 3.139 3 0 GGAFHN COc1cc(NC(=O)Nc2nc([C@H](N)C(C)C)cs2)cc(OC)c1OC ZINC000061903583 205182899 /nfs/dbraw/zinc/18/28/99/205182899.db2.gz MMKMLJUCQUYGOA-CQSZACIVSA-N 0 3 380.470 3.469 3 0 GGAFHN C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1 ZINC000072318038 205325223 /nfs/dbraw/zinc/32/52/23/205325223.db2.gz INHMXSSOQVTRFA-SFHVURJKSA-N 0 3 376.819 3.119 1 0 GGAFHN CN1CCC(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)CC1 ZINC000072127788 205306758 /nfs/dbraw/zinc/30/67/58/205306758.db2.gz WIEVULHEKZQWJP-UHFFFAOYSA-N 0 3 393.478 3.406 1 0 GGAFHN CCOC(=O)N1[C@@H]2CC[C@H]1CC(N1CCC[C@@H](NC(=O)c3ccccc3)C1)C2 ZINC000084615473 205395414 /nfs/dbraw/zinc/39/54/14/205395414.db2.gz OHFJWWZZUQRDMV-WRURNZQNSA-N 0 3 385.508 3.033 1 0 GGAFHN CC[C@]12C=CCN3CC[C@@]4(c5cc(COC)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000084616138 205396284 /nfs/dbraw/zinc/39/62/84/205396284.db2.gz IXPLJNPLQLSBQR-VABKMULXSA-N 0 3 396.487 3.073 1 0 GGAFHN O=C1Cc2cc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)ccc2N1 ZINC000084670220 205397271 /nfs/dbraw/zinc/39/72/71/205397271.db2.gz OVRVPUNPWUSLMQ-UHFFFAOYSA-N 0 3 383.521 3.154 1 0 GGAFHN CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1 ZINC000058660608 136155481 /nfs/dbraw/zinc/15/54/81/136155481.db2.gz ZGJLAVYYTJNBMN-UHFFFAOYSA-N 0 3 398.902 3.192 1 0 in-vitro GGAFHN COc1c(N2CCNCC2)c(F)cc2c(=O)cc(SC(C)C)n(C3CC3)c21 ZINC000072177014 136167569 /nfs/dbraw/zinc/16/75/69/136167569.db2.gz DGCZCZGOGMYEAF-UHFFFAOYSA-N 0 3 391.512 3.394 1 0 GGAFHN Nc1ncnc2c1[C@H]1[C@H](N3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103202489 136190951 /nfs/dbraw/zinc/19/09/51/136190951.db2.gz LDTHFEOZWKFNBF-SJLPKXTDSA-N 0 3 378.480 3.322 1 0 GGAFHN CNC(=O)Nc1c(OCCN2CCCCC2)c2ccoc2c(OC)c1OC ZINC000029403228 206303636 /nfs/dbraw/zinc/30/36/36/206303636.db2.gz NPCABQKKXHZMPK-UHFFFAOYSA-N 0 3 377.441 3.066 1 0 GGAFHN C[C@@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1 ZINC000000837088 206326632 /nfs/dbraw/zinc/32/66/32/206326632.db2.gz FDCWDCYSJSNMNL-OYHNWAKOSA-N 0 3 398.478 3.116 1 0 GGAFHN OCC[C@@H]1CN(Cc2ccc3ccccc3n2)CCN1CCc1ccccc1 ZINC000019720695 207154947 /nfs/dbraw/zinc/15/49/47/207154947.db2.gz JQWQBESBYPYLAM-HSZRJFAPSA-N 0 3 375.516 3.346 1 0 GGAFHN OCC[C@H]1CN(Cc2ccc3ccccc3n2)CCN1CCc1ccccc1 ZINC000019720696 207155196 /nfs/dbraw/zinc/15/51/96/207155196.db2.gz JQWQBESBYPYLAM-QHCPKHFHSA-N 0 3 375.516 3.346 1 0 GGAFHN Cc1[nH]c(/C=C2/c3ccccc3NC2=O)c(C)c1CCCN1CCN(C)CC1 ZINC000022928251 207265127 /nfs/dbraw/zinc/26/51/27/207265127.db2.gz LPLGZUZPKACGSS-HKWRFOASSA-N 0 3 378.520 3.304 1 0 GGAFHN O[C@H](COc1cccc(CN2CCSCC2)c1)CN1CCc2ccccc2C1 ZINC000012210014 207286163 /nfs/dbraw/zinc/28/61/63/207286163.db2.gz GAEGVHXSFBDDDH-QFIPXVFZSA-N 0 3 398.572 3.033 1 0 GGAFHN CN(C)CCN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O ZINC000026647382 207318250 /nfs/dbraw/zinc/31/82/50/207318250.db2.gz IUKKWTUPPCOCPZ-UHFFFAOYSA-N 0 3 398.466 3.490 1 0 GGAFHN CC[C@H]1C[N@@H+]2Cc3c([n-]c4ccccc4c3=O)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026846028 207320144 /nfs/dbraw/zinc/32/01/44/207320144.db2.gz QJMPEWKJMREZSJ-JBUKTJKZSA-N 0 3 382.460 3.134 1 0 GGAFHN CC[C@H]1C[N@H+]2Cc3c([n-]c4ccccc4c3=O)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026846028 207320148 /nfs/dbraw/zinc/32/01/48/207320148.db2.gz QJMPEWKJMREZSJ-JBUKTJKZSA-N 0 3 382.460 3.134 1 0 GGAFHN CC[C@H]1CN2Cc3c([nH]c4ccccc4c3=O)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026846028 207320152 /nfs/dbraw/zinc/32/01/52/207320152.db2.gz QJMPEWKJMREZSJ-JBUKTJKZSA-N 0 3 382.460 3.134 1 0 GGAFHN COc1cc2oc(=O)c3c(c2cc1OC)CCN(CCN1CC2CCC1CC2)C3 ZINC000027733128 207330102 /nfs/dbraw/zinc/33/01/02/207330102.db2.gz NVJGYLCKXILNME-UHFFFAOYSA-N 0 3 398.503 3.043 1 0 GGAFHN COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccn3)CC1)OCCC2 ZINC000027723654 207330765 /nfs/dbraw/zinc/33/07/65/207330765.db2.gz HKXNPLIJUKTWAC-FQEVSTJZSA-N 0 3 397.519 3.315 1 0 GGAFHN CN(C)CCNC(=O)Cc1c2ccc(Cl)cc2[nH]c(=O)c1-c1ccccc1 ZINC000027865460 207332334 /nfs/dbraw/zinc/33/23/34/207332334.db2.gz KGTPKFJHRWDQLJ-UHFFFAOYSA-N 0 3 383.879 3.069 1 0 GGAFHN COc1cc2nc3c(c(N)c2cc1OC)CCC[C@@H](CNC(=O)c1ccco1)C3 ZINC000027550406 207327070 /nfs/dbraw/zinc/32/70/70/207327070.db2.gz IQHGWJHATVPELH-CYBMUJFWSA-N 0 3 395.459 3.352 1 0 GGAFHN COC(=O)[C@@]1(c2ccc(C)cc2)C[C@@H]1CN1CCC(O)(c2ccccc2)CC1 ZINC000028635556 207344777 /nfs/dbraw/zinc/34/47/77/207344777.db2.gz BDSYECBSUUOPCT-ZJSXRUAMSA-N 0 3 379.500 3.409 1 0 in-vitro GGAFHN Cc1cc2c(cccc2N2CCNCC2)n1S(=O)(=O)c1cccc(Cl)c1 ZINC000028522368 207341993 /nfs/dbraw/zinc/34/19/93/207341993.db2.gz RELSVNUYHIHVHB-UHFFFAOYSA-N 0 3 389.908 3.250 1 0 GGAFHN CNC(=O)Nc1c(OC)c2ccoc2c(OC)c1OCCCN1CCCCC1 ZINC000029408865 207362012 /nfs/dbraw/zinc/36/20/12/207362012.db2.gz LKNPFABCVVXCCC-UHFFFAOYSA-N 0 3 391.468 3.456 1 0 GGAFHN CN1CCC(N2CCN(C(=O)[C@H](Cc3ccccc3)c3ccccc3)CC2)CC1 ZINC000095553234 208231626 /nfs/dbraw/zinc/23/16/26/208231626.db2.gz XMIXCBXUOXPATJ-XMMPIXPASA-N 0 3 391.559 3.251 1 0 GGAFHN C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1C1CCN(Cc2ccccc2)CC1 ZINC000095566269 208234531 /nfs/dbraw/zinc/23/45/31/208234531.db2.gz JVROMIATNOLDKJ-QHCPKHFHSA-N 0 3 383.536 3.091 3 0 GGAFHN C/C=C/c1ccc([C@H]2[C@H](CO)N[C@H]2CN(CC(C)C)C(=O)c2ccccn2)cc1 ZINC000095566375 208234998 /nfs/dbraw/zinc/23/49/98/208234998.db2.gz OBKJPIVUKOQMKX-UAYAMYBHSA-N 0 3 393.531 3.329 1 0 GGAFHN Cc1cc(Nc2nc3cccc(-c4cccc(S(C)(=O)=O)c4)n3n2)ccn1 ZINC000096282539 208303110 /nfs/dbraw/zinc/30/31/10/208303110.db2.gz XZWSKIZJBIWMFK-UHFFFAOYSA-N 0 3 379.445 3.247 1 0 GGAFHN CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(F)cc5)c4)n3n2)CC1 ZINC000096937460 208331223 /nfs/dbraw/zinc/33/12/23/208331223.db2.gz VQEQBCLPCZYLDI-UHFFFAOYSA-N 0 3 391.454 3.227 1 0 GGAFHN Cc1nn(-c2ccccc2)cc1-c1cnc2ccc(NC3CCN(C)CC3)nn21 ZINC000096937457 208332331 /nfs/dbraw/zinc/33/23/31/208332331.db2.gz JPXJLUJWJQEPJL-UHFFFAOYSA-N 0 3 387.491 3.397 1 0 GGAFHN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(=O)N(CCN1CCCC1)C2=O ZINC000006482725 220936517 /nfs/dbraw/zinc/93/65/17/220936517.db2.gz WKWNJPXBIBKJHF-CTVDGRRTSA-N 0 3 396.531 3.309 1 0 GGAFHN CCSc1cc(=O)c2cc(F)c(N3CCNCC3)c(OC)c2n1C1CC1 ZINC000072179645 136167436 /nfs/dbraw/zinc/16/74/36/136167436.db2.gz GAXOPHGVZYUIFJ-UHFFFAOYSA-N 0 3 377.485 3.006 1 0 GGAFHN COc1ccc(-c2nc(C(=O)Nc3ccccc3N3CCNCC3)cs2)cc1 ZINC000084728914 136175150 /nfs/dbraw/zinc/17/51/50/136175150.db2.gz YXFATDKXNYDLAX-UHFFFAOYSA-N 0 3 394.500 3.481 1 0 GGAFHN Cc1cc(N2CCc3c2nc(N2CCOCC2)nc3-c2cccc(O)c2)ccn1 ZINC000095597973 136182513 /nfs/dbraw/zinc/18/25/13/136182513.db2.gz JDXVAKJTFLYUKV-UHFFFAOYSA-N 0 3 389.459 3.083 1 0 GGAFHN O=c1[n-]cnc2c1[C@H]1[C@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201376 136190861 /nfs/dbraw/zinc/19/08/61/136190861.db2.gz BYVKSBZNMZWONN-SJLPKXTDSA-N 0 3 379.464 3.033 1 0 GGAFHN O=c1[n-]cnc2c1[C@@H]1[C@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201374 136190899 /nfs/dbraw/zinc/19/08/99/136190899.db2.gz BYVKSBZNMZWONN-AEFFLSMTSA-N 0 3 379.464 3.033 1 0 GGAFHN Nc1ncnc2c1[C@@H]1[C@H](N3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103202487 136190912 /nfs/dbraw/zinc/19/09/12/136190912.db2.gz LDTHFEOZWKFNBF-AEFFLSMTSA-N 0 3 378.480 3.322 1 0 GGAFHN COc1ccccc1N1CCN(CC[C@@H]2CCc3ccc(N)cc3[C@@H]2O)CC1 ZINC000103232412 136190929 /nfs/dbraw/zinc/19/09/29/136190929.db2.gz IGSCNTHMJYUKQD-FDDCHVKYSA-N 0 3 381.520 3.086 1 0 GGAFHN O=c1[n-]cnc2c1[C@H]1[C@@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201379 136190994 /nfs/dbraw/zinc/19/09/94/136190994.db2.gz BYVKSBZNMZWONN-FUHWJXTLSA-N 0 3 379.464 3.033 1 0 GGAFHN c1ccc([Si]2(c3ccccc3)CC[C@H](N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000170112511 136198714 /nfs/dbraw/zinc/19/87/14/136198714.db2.gz SMCJVXKJSZTJLE-QFIPXVFZSA-N 0 3 399.614 3.239 1 0 GGAFHN O=S(=O)(c1ccccc1)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21 ZINC000013820219 210091799 /nfs/dbraw/zinc/09/17/99/210091799.db2.gz DPEYJVOIIDVLEA-COPCDDAFSA-N 0 3 382.529 3.459 1 0 GGAFHN Nc1ccc(S(=O)(=O)N2CCC[C@@H]3CN4CCc5ccccc5[C@@H]4C[C@@H]32)cc1 ZINC000013820225 210091295 /nfs/dbraw/zinc/09/12/95/210091295.db2.gz FMNMOQZEMJROGO-WTNAPCKOSA-N 0 3 397.544 3.041 1 0 GGAFHN COc1ccc(S(=O)(=O)[N-]c2ccc3[nH]cc(C[C@@H]4CCC[NH2+]4)c3c2)cc1 ZINC000013607641 210073146 /nfs/dbraw/zinc/07/31/46/210073146.db2.gz WZRYANHUYXSNAH-HNNXBMFYSA-N 0 3 385.489 3.272 1 0 GGAFHN CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@](=O)CC(=O)N2CCCCC2)C1 ZINC000013584888 210071121 /nfs/dbraw/zinc/07/11/21/210071121.db2.gz UYZIOAGSIQKHRT-MIRXNBLZSA-N 0 3 396.984 3.137 1 0 GGAFHN COc1cc(CO)cc2c(-c3ccc4c(c3)[C@](C)(O)N[C@H](C)C4)ccc(O)c12 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