smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCC(=O)O[C@@H]1CCCC[C@H]1[S@](=O)Cc1ccc(C(C)(C)C)cc1 ZINC000005460676 204133651 /nfs/dbraw/zinc/13/36/51/204133651.db2.gz FERTWUYSQUEBRR-DVHCVUMVSA-N 0 3 393.593 4.039 10 0 GIAEHN CCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000064593984 205191781 /nfs/dbraw/zinc/19/17/81/205191781.db2.gz RAYIELQQGPBPTK-UHFFFAOYSA-N 0 3 389.543 4.346 10 0 GIAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](c2cc(Br)ccc2Cl)C1 ZINC000675055021 570375312 /nfs/dbraw/zinc/37/53/12/570375312.db2.gz PMSALYWXGVFRLM-FZMZJTMJSA-N 0 3 389.721 4.420 10 0 GIAEHN COc1ccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)N(C)C)cc1 ZINC000003504415 204009711 /nfs/dbraw/zinc/00/97/11/204009711.db2.gz AJKPLWBCFKHPAD-XMMPIXPASA-N 0 3 388.511 4.324 10 0 GIAEHN O=C(c1ccc2c(Cl)c3c(nc2c1)CCC3)N1CCN(C2CCCCC2)CC1 ZINC000005035087 204106369 /nfs/dbraw/zinc/10/63/69/204106369.db2.gz CMYOPFFZCQCHAP-UHFFFAOYSA-N 0 3 397.950 4.467 10 0 GIAEHN OC[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2c[nH]nc2-c2ccccc2)C1 ZINC000011936211 204364529 /nfs/dbraw/zinc/36/45/29/204364529.db2.gz LMOUBCXGSYCZEA-HSZRJFAPSA-N 0 3 397.469 4.172 10 0 GIAEHN CC(C)c1ccc(CN2CCC[C@]3(CCN(Cc4cccnc4)C3)C2=O)cc1 ZINC000012307651 204394156 /nfs/dbraw/zinc/39/41/56/204394156.db2.gz RHFLZPXLTUNCHC-XMMPIXPASA-N 0 3 377.532 4.220 10 0 GIAEHN COc1ccc(-n2cc(CNCc3ccncc3)c(-c3cccc(F)c3)n2)cc1 ZINC000015072302 204560509 /nfs/dbraw/zinc/56/05/09/204560509.db2.gz ALJKIXQDCMAYHC-UHFFFAOYSA-N 0 3 388.446 4.372 10 0 GIAEHN Cc1ncnc(N2CCC([C@@H]3CCN(Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122414 205307658 /nfs/dbraw/zinc/30/76/58/205307658.db2.gz PNNLMZRSRUGZKQ-HXUWFJFHSA-N 0 3 384.955 4.485 10 0 GIAEHN Cc1cc2nc(N3CCC(NCc4cc(C(C)C)no4)CC3)nc(C)c2cc1C ZINC000082039424 136173387 /nfs/dbraw/zinc/17/33/87/136173387.db2.gz ZXMRWXJULYLVCS-UHFFFAOYSA-N 0 3 393.535 4.425 10 0 GIAEHN c1ccc(CN(Cc2ccccc2)C[C@H]2COCc3nc4cccnc4n32)cc1 ZINC000096112413 291139031 /nfs/dbraw/zinc/13/90/31/291139031.db2.gz NIHLIGGXSIWNHC-NRFANRHFSA-N 0 3 384.483 4.205 10 0 GIAEHN COc1ccc(CN2CC[C@@]3(C2)CCCN(Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041134 /nfs/dbraw/zinc/04/11/34/205041134.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 0 3 384.495 4.028 10 0 GIAEHN Cc1c(C(=O)NCCC2=CCCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1 ZINC000049362687 206208574 /nfs/dbraw/zinc/20/85/74/206208574.db2.gz NUVFWGTUEBQVDI-UHFFFAOYSA-N 0 3 398.473 4.097 10 0 GIAEHN CC(C)(C)NCC(=O)c1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1 ZINC000022053558 570303257 /nfs/dbraw/zinc/30/32/57/570303257.db2.gz HRINFNKKEFUVBP-UHFFFAOYSA-N 0 3 391.508 4.160 10 0 in-vitro GIAEHN CC(C)N(C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955392 570470122 /nfs/dbraw/zinc/47/01/22/570470122.db2.gz XKMSLKAOFNUCLV-VWLOTQADSA-N 0 3 388.555 4.269 10 0 GIAEHN COc1ccc(C)cc1NC(=O)N1CCC[C@H](N(C)CCc2ccccc2)C1 ZINC000012463627 570671241 /nfs/dbraw/zinc/67/12/41/570671241.db2.gz IXFLEOVCGMLEFO-FQEVSTJZSA-N 0 3 381.520 4.174 10 0 GIAEHN CN(C)CCC(=O)O[C@@H]1CCCC[C@@H]1[S@](=O)Cc1ccc(C(C)(C)C)cc1 ZINC000005460686 204132810 /nfs/dbraw/zinc/13/28/10/204132810.db2.gz FERTWUYSQUEBRR-JVAFGIKQSA-N 0 3 393.593 4.039 10 0 GIAEHN CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc3ccccc3n2)CC1 ZINC000011936850 204364979 /nfs/dbraw/zinc/36/49/79/204364979.db2.gz VJNWSDHQDFGPMO-UHFFFAOYSA-N 0 3 391.519 4.253 10 0 GIAEHN Cc1sc2nc(-c3cccnc3)nc(NC3CCN(C4CC4)CC3)c2c1C ZINC000014199291 204528100 /nfs/dbraw/zinc/52/81/00/204528100.db2.gz HDIKLUOEIQGYFU-UHFFFAOYSA-N 0 3 379.533 4.409 10 0 GIAEHN CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(Cc1cccc3ccccc31)CCO2 ZINC000055035723 205141852 /nfs/dbraw/zinc/14/18/52/205141852.db2.gz PRYAOESZQGFALP-RUZDIDTESA-N 0 3 390.527 4.004 10 0 GIAEHN Cc1ccsc1CN(CC(C)C)C(=O)C1CCN(Cc2cccn2C)CC1 ZINC000055099962 205144062 /nfs/dbraw/zinc/14/40/62/205144062.db2.gz SBYPFFFZNGOVAR-UHFFFAOYSA-N 0 3 387.593 4.292 10 0 GIAEHN Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1ccc2nsnc2c1 ZINC000055182874 205145845 /nfs/dbraw/zinc/14/58/45/205145845.db2.gz VZSZKFJHFPGAER-INIZCTEOSA-N 0 3 379.464 4.183 10 0 GIAEHN COc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)cc1 ZINC000015074955 205356523 /nfs/dbraw/zinc/35/65/23/205356523.db2.gz KEIMASVQOHXNME-HARLFGEKSA-N 0 3 396.918 4.287 10 0 GIAEHN CN1CCN(CC[C@H](Cc2ccccc2Cl)[C@@H]2CCOC(C)(C)C2)CC1 ZINC000027579233 206015593 /nfs/dbraw/zinc/01/55/93/206015593.db2.gz RBAQEFQJTOICJY-UYAOXDASSA-N 0 3 378.988 4.341 10 0 GIAEHN COC(=O)c1ccc(CN2CC[C@]3(C2)CCCN(Cc2ccccc2F)C3)cc1 ZINC000055252505 206210519 /nfs/dbraw/zinc/21/05/19/206210519.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 0 3 396.506 4.100 10 0 GIAEHN COc1cccc([C@H]2CN(Cc3ccco3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740278 570327179 /nfs/dbraw/zinc/32/71/79/570327179.db2.gz JAWLKVGQWHPKTF-NZQKXSOJSA-N 0 3 384.520 4.008 10 0 GIAEHN CCn1c2ccccc2n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c1=O ZINC000003982115 570614270 /nfs/dbraw/zinc/61/42/70/570614270.db2.gz MBGVUMXBUGIIBQ-RTWAWAEBSA-N 0 3 399.579 4.039 10 0 GIAEHN CC(C)CC[C@]1(C2CCN(Cc3cc4ccccc4s3)CC2)NC(=O)NC1=O ZINC000011789102 204353173 /nfs/dbraw/zinc/35/31/73/204353173.db2.gz FVHDAIIAFRKQBA-JOCHJYFZSA-N 0 3 399.560 4.128 10 0 GIAEHN CCOc1ccc([C@H](N)c2cc(I)ccc2Cl)cc1 ZINC000504808029 528608058 /nfs/dbraw/zinc/60/80/58/528608058.db2.gz DVGLQNOLBOIIBW-HNNXBMFYSA-N 0 3 387.648 4.391 10 0 GIAEHN CC(=O)c1cc(CN2CC[C@]3(C2)CCCN(CCc2ccccc2)C3)cs1 ZINC000015069621 570723851 /nfs/dbraw/zinc/72/38/51/570723851.db2.gz AXANSTYBHYPOFG-HSZRJFAPSA-N 0 3 382.573 4.481 10 0 GIAEHN O=C(Nc1cccc(N2CCNCC2)c1)OCC1c2ccccc2-c2ccccc21 ZINC000008699824 204282879 /nfs/dbraw/zinc/28/28/79/204282879.db2.gz RSOBAHLXWMXMJJ-UHFFFAOYSA-N 0 3 399.494 4.457 10 0 GIAEHN Cc1c([C@@H](C)NC2CCN(Cc3ccccn3)CC2)cnn1-c1cccc(F)c1 ZINC000011662619 204349182 /nfs/dbraw/zinc/34/91/82/204349182.db2.gz YPUQFXAJHDPBNL-QGZVFWFLSA-N 0 3 393.510 4.030 10 0 GIAEHN CCOc1ccc2nc(CN3CCC[C@@H](CCC(=O)N4CCCC4)C3)ccc2c1 ZINC000011753608 204352178 /nfs/dbraw/zinc/35/21/78/204352178.db2.gz RXYMAYUGWFKFDA-IBGZPJMESA-N 0 3 395.547 4.248 10 0 GIAEHN CCN1CCN(c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)c(N)cc2C)CC1 ZINC000226329790 136192583 /nfs/dbraw/zinc/19/25/83/136192583.db2.gz PEXPBRPJCUQFJO-UHFFFAOYSA-N 0 3 394.563 4.269 10 0 GIAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@@H](c2ccc(Cl)c(Br)c2)C1 ZINC000675055114 570375256 /nfs/dbraw/zinc/37/52/56/570375256.db2.gz PZYITSARZHWWPR-SMDDNHRTSA-N 0 3 389.721 4.420 10 0 GIAEHN CC(C)(C)OC(=O)N[C@@H]1CCN[C@H](c2cc(Br)ccc2Cl)C1 ZINC000675055026 570375288 /nfs/dbraw/zinc/37/52/88/570375288.db2.gz PMSALYWXGVFRLM-RISCZKNCSA-N 0 3 389.721 4.420 10 0 GIAEHN CC(=O)c1cc(CN2CC[C@@]3(C2)CCCN(CCc2ccccc2)C3)cs1 ZINC000015069623 570723821 /nfs/dbraw/zinc/72/38/21/570723821.db2.gz AXANSTYBHYPOFG-QHCPKHFHSA-N 0 3 382.573 4.481 10 0 GIAEHN CC(=O)Nc1ccc2nc(CN3CCC[C@H](Nc4ccc(F)cc4)C3)ccc2c1 ZINC000012308187 204392380 /nfs/dbraw/zinc/39/23/80/204392380.db2.gz UUOQGHKWRJCPIK-NRFANRHFSA-N 0 3 392.478 4.409 10 0 GIAEHN CCN(CC)CCOC(=O)c1nc(-c2ccccc2)sc1Br ZINC000039121859 205041040 /nfs/dbraw/zinc/04/10/40/205041040.db2.gz PEJNKOOYPVMGQO-UHFFFAOYSA-N 0 3 383.311 4.071 10 0 GIAEHN CN(C)C[C@](C)(O)c1ccc2c(c1)CN(Cc1cccc3ccccc31)CCO2 ZINC000055035725 205141904 /nfs/dbraw/zinc/14/19/04/205141904.db2.gz PRYAOESZQGFALP-VWLOTQADSA-N 0 3 390.527 4.004 10 0 GIAEHN CCN(CCNC(=O)c1cc2c(s1)CN(C1CCCC1)C2)Cc1ccccc1 ZINC000065239091 205220333 /nfs/dbraw/zinc/22/03/33/205220333.db2.gz VCQRGUCNECTVMC-UHFFFAOYSA-N 0 3 397.588 4.258 10 0 GIAEHN CN1CCN(CC[C@H](Cc2ccccc2Cl)[C@H]2CCOC(C)(C)C2)CC1 ZINC000027579242 206015391 /nfs/dbraw/zinc/01/53/91/206015391.db2.gz RBAQEFQJTOICJY-QUCCMNQESA-N 0 3 378.988 4.341 10 0 GIAEHN CCn1ccnc1[C@H]1OCCC[C@@H]1NCc1ccc(Oc2cccnc2)c(C)c1 ZINC000190426454 206211312 /nfs/dbraw/zinc/21/13/12/206211312.db2.gz UUHRADHWHAFNOH-UNMCSNQZSA-N 0 3 392.503 4.409 10 0 GIAEHN OC[C@H](CN1CCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952564 570470177 /nfs/dbraw/zinc/47/01/77/570470177.db2.gz FOJAUYLDNUKRJS-VWLOTQADSA-N 0 3 386.539 4.025 10 0 GIAEHN O=C1CC[C@@H]2CN(Cc3ccc4nccnc4c3)CC[C@@H]2N1CC1CCCCC1 ZINC000014988560 570870269 /nfs/dbraw/zinc/87/02/69/570870269.db2.gz DFUVJNILTZEBPU-OFNKIYASSA-N 0 3 392.547 4.023 10 0 GIAEHN Cn1cc(CN2CCCC[C@@H]2CO)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000012589029 570883311 /nfs/dbraw/zinc/88/33/11/570883311.db2.gz QNJFHKLVLNKAQV-HXUWFJFHSA-N 0 3 377.488 4.226 10 0 GIAEHN COc1ccc(CN2C[C@@H]3C[C@@H](c4sccc4C)N4CCC[C@@]34C2=O)cc1 ZINC000011844170 204357167 /nfs/dbraw/zinc/35/71/67/204357167.db2.gz KFEBSIBVXGAWHX-JLMWRMLUSA-N 0 3 382.529 4.003 10 0 GIAEHN CC[C@@H]1CCCCN1C(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1 ZINC000011842580 204358274 /nfs/dbraw/zinc/35/82/74/204358274.db2.gz KKTVVBXKZZTMEG-LJQANCHMSA-N 0 3 388.552 4.352 10 0 GIAEHN COc1cc(CN(C[C@H](O)COc2ccc(Cl)cc2)C(C)C)cc(OC)c1 ZINC000036031239 205002863 /nfs/dbraw/zinc/00/28/63/205002863.db2.gz WNMYUIKPBROVCG-SFHVURJKSA-N 0 3 393.911 4.008 10 0 GIAEHN Cc1ccccc1N1CCN([C@@H]2CCCN(C/C=C/c3ccccc3)C2)CC1 ZINC000022914592 136202840 /nfs/dbraw/zinc/20/28/40/136202840.db2.gz UECFVEPKWXGUHI-KGUVVTLUSA-N 0 3 375.560 4.295 10 0 GIAEHN COc1cccc([C@H](C)NC(=O)C2CCN(Cc3c[nH]c4ccccc34)CC2)c1 ZINC000097937915 570671689 /nfs/dbraw/zinc/67/16/89/570671689.db2.gz QIAJFFIDCFTXIC-KRWDZBQOSA-N 0 3 391.515 4.266 10 0 GIAEHN FC(F)(F)c1cccc(N2CCN([C@H]3CCCN(Cc4ccoc4)C3)CC2)c1 ZINC000019336436 207117416 /nfs/dbraw/zinc/11/74/16/207117416.db2.gz CGBINKYREGUYLM-FQEVSTJZSA-N 0 3 393.453 4.085 10 0 GIAEHN Fc1ccc(/C=C/CN2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000019838681 207167047 /nfs/dbraw/zinc/16/70/47/207167047.db2.gz IRQDTQXWIWJCKQ-WTCGPSRQSA-N 0 3 397.513 4.265 10 0 GIAEHN CCCC[C@H](CC)COC[C@H](O)CNCc1ccc(Br)s1 ZINC000037984890 207246006 /nfs/dbraw/zinc/24/60/06/207246006.db2.gz PUUCSRKECNRFGY-UONOGXRCSA-N 0 3 378.376 4.194 10 0 GIAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](c2cccc(Br)c2Cl)C1 ZINC000675054137 570321464 /nfs/dbraw/zinc/32/14/64/570321464.db2.gz LYDFMSWPQFNKPM-GWCFXTLKSA-N 0 3 389.721 4.420 10 0 GIAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](c2ccc(Br)c(Cl)c2)C1 ZINC000675055721 570899740 /nfs/dbraw/zinc/89/97/40/570899740.db2.gz XAQCPXVJGQVSCH-FZMZJTMJSA-N 0 3 389.721 4.420 10 0 GIAEHN CC(C)N(C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058774 570903567 /nfs/dbraw/zinc/90/35/67/570903567.db2.gz XKMSLKAOFNUCLV-RUZDIDTESA-N 0 3 388.555 4.269 10 0 GIAEHN O=C([C@@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@@H]1CN1CCCC1 ZINC000013890204 206297453 /nfs/dbraw/zinc/29/74/53/206297453.db2.gz RJMVKKVRRJUURW-LSDHHAIUSA-N 0 3 399.387 4.063 10 0 GIAEHN O=C(c1cc2c(s1)CN(C1CCCC1)C2)N1CCN(C2CCCCC2)CC1 ZINC000065238975 222114577 /nfs/dbraw/zinc/11/45/77/222114577.db2.gz DEEZNUYQEOTRKC-UHFFFAOYSA-N 0 3 387.593 4.097 10 0 GIAEHN COc1cccc(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)c2ccccc2)c1 ZINC000036098447 570536430 /nfs/dbraw/zinc/53/64/30/570536430.db2.gz NKWFAJLROMAWRN-QFIPXVFZSA-N 0 3 391.467 4.160 10 0 GIAEHN CC[C@@H]1CC2(CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)OC(=O)N1 ZINC000005923280 206293005 /nfs/dbraw/zinc/29/30/05/206293005.db2.gz GHXJLRSWSPXVAN-QGZVFWFLSA-N 0 3 378.900 4.046 10 0 GIAEHN CN1CCC[C@@H](COc2cccc(CN(C(=O)CC3CCCC3)C3CC3)c2)C1 ZINC000014994786 207038676 /nfs/dbraw/zinc/03/86/76/207038676.db2.gz NYJDKZMNWOVBKZ-OAQYLSRUSA-N 0 3 384.564 4.479 10 0 GIAEHN COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)s3)N3CCC[C@@]23C1=O ZINC000015070380 207045450 /nfs/dbraw/zinc/04/54/50/207045450.db2.gz MXDRJKJHTDLIAQ-SPEDKVCISA-N 0 3 382.529 4.003 10 0 GIAEHN CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NCc2ccc3nonc3c2)C1 ZINC000020668304 207209269 /nfs/dbraw/zinc/20/92/69/207209269.db2.gz TXHXCQUHGQLNOH-FQEVSTJZSA-N 0 3 391.450 4.351 10 0 GIAEHN COc1cc2c(cc1OC)CN([C@@H]1CCCN(Cc3cccc(C)c3)C1)CC2 ZINC000023375167 207276508 /nfs/dbraw/zinc/27/65/08/207276508.db2.gz YKUPLHJGCCVRNG-JOCHJYFZSA-N 0 3 380.532 4.035 10 0 GIAEHN CN(C)c1ccc(CN2CCC(c3n[nH]cc3-c3cccc(F)c3)CC2)cn1 ZINC000077322267 208038623 /nfs/dbraw/zinc/03/86/23/208038623.db2.gz FIGHGXGWWVGBHU-UHFFFAOYSA-N 0 3 379.483 4.056 10 0 GIAEHN CCN(CC)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952938 570470119 /nfs/dbraw/zinc/47/01/19/570470119.db2.gz HWGVEXNBRYITQI-VWLOTQADSA-N 0 3 388.555 4.271 10 0 GIAEHN CCCN(C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536953611 570470197 /nfs/dbraw/zinc/47/01/97/570470197.db2.gz KWBVKLYLULMNBC-VWLOTQADSA-N 0 3 388.555 4.271 10 0 GIAEHN CN1CCN(C[C@@H](Cc2ccccc2)[C@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000022860127 206298144 /nfs/dbraw/zinc/29/81/44/206298144.db2.gz DJPAVLKJTMRFBI-FTJBHMTQSA-N 0 3 392.587 4.171 10 0 GIAEHN COc1ccc2c(c1)N(C[C@@H](C)CN1CCC(O)CC1)c1ccccc1S2 ZINC000001849669 206393732 /nfs/dbraw/zinc/39/37/32/206393732.db2.gz WYRWAVVTDKZRIJ-INIZCTEOSA-N 0 3 384.545 4.391 10 0 in-man GIAEHN O=C(CCCN1CCC(NC(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12 ZINC000006095772 206638491 /nfs/dbraw/zinc/63/84/91/206638491.db2.gz FGLOLYFPEYTOJZ-UHFFFAOYSA-N 0 3 389.499 4.025 10 0 GIAEHN Cc1cc(OC[C@@H](O)CNCc2ccc(Br)s2)ccc1Cl ZINC000037984912 207247256 /nfs/dbraw/zinc/24/72/56/207247256.db2.gz 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