smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cn(-c2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000000041747 183379419 /nfs/dbraw/zinc/37/94/19/183379419.db2.gz FFRBVGATVOCVAZ-UHFFFAOYSA-N 1 2 220.275 3.539 40 0 BHABLO CC(C)(C)c1cn2ccc3ccccc3c2[nH+]1 ZINC000000316696 188272252 /nfs/dbraw/zinc/27/22/52/188272252.db2.gz UEWLBJWXPIPNOR-UHFFFAOYSA-N 1 2 224.307 3.785 40 0 BHABLO Cc1c(Cl)cccc1NC1=[NH+]CCCS1 ZINC000001440136 346046837 /nfs/dbraw/zinc/04/68/37/346046837.db2.gz HYHBMGHUROQVPH-UHFFFAOYSA-N 1 2 240.759 3.553 40 0 BHABLO Clc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000001509462 363065312 /nfs/dbraw/zinc/06/53/12/363065312.db2.gz SIYHWTPHIQUIJM-UHFFFAOYSA-N 1 2 232.714 3.540 40 0 BHABLO CCc1ccc(CCSc2ccccc2)[nH+]c1 ZINC000001571017 342703714 /nfs/dbraw/zinc/70/37/14/342703714.db2.gz VIMHGHMKXXYNIV-UHFFFAOYSA-N 1 2 243.375 3.979 40 0 BHABLO c1ccc(-c2ccc3[nH+]c4ccccc4n3c2)cc1 ZINC000001685232 183379357 /nfs/dbraw/zinc/37/93/57/183379357.db2.gz HEVZXWMSKIPUSO-UHFFFAOYSA-O 1 2 245.305 3.574 40 0 BHABLO Cc1ccc2c(c1C)OC[N@@H+](C1CCCCC1)C2 ZINC000001687690 342709267 /nfs/dbraw/zinc/70/92/67/342709267.db2.gz CVLWWEUALMZKAK-UHFFFAOYSA-N 1 2 245.366 3.788 40 0 BHABLO Cc1ccc2c(c1C)OC[N@H+](C1CCCCC1)C2 ZINC000001687690 342709265 /nfs/dbraw/zinc/70/92/65/342709265.db2.gz CVLWWEUALMZKAK-UHFFFAOYSA-N 1 2 245.366 3.788 40 0 BHABLO Clc1ccc(SC[NH+]2CCCCC2)cc1 ZINC000001688774 342709141 /nfs/dbraw/zinc/70/91/41/342709141.db2.gz XUTISGGIDBIFGD-UHFFFAOYSA-N 1 2 241.787 3.876 40 0 BHABLO CC(C)(C)c1cc([NH3+])cc(C(C)(C)C)c1O ZINC000001759758 346211481 /nfs/dbraw/zinc/21/14/81/346211481.db2.gz MNDTVJMRXYKBPV-UHFFFAOYSA-N 1 2 221.344 3.569 40 0 BHABLO CC1(C)[C@H]2C[C@@H]1c1cc3c([nH+]c1C2)CCCC3 ZINC000002128063 383951957 /nfs/dbraw/zinc/95/19/57/383951957.db2.gz IAHRSKMTMHIOBC-WCQYABFASA-N 1 2 227.351 3.646 40 0 BHABLO Cc1cc([NH2+]C(C)C)c(C)cc1NC(C)C ZINC000005012834 178153172 /nfs/dbraw/zinc/15/31/72/178153172.db2.gz KJLWJDOPZUFSQY-UHFFFAOYSA-N 1 2 220.360 3.944 40 0 BHABLO Cc1c(NC(C)C)ccc([NH2+]C(C)C)c1C ZINC000005012835 342756554 /nfs/dbraw/zinc/75/65/54/342756554.db2.gz RPXGVLRPGLXEIS-UHFFFAOYSA-N 1 2 220.360 3.944 40 0 BHABLO CCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000005214506 360487223 /nfs/dbraw/zinc/48/72/23/360487223.db2.gz FINXTJFVUXNTOQ-UHFFFAOYSA-N 1 2 202.301 3.686 40 0 BHABLO Cc1ccc(C)c(NC2=[NH+]CC(C)(C)S2)c1 ZINC000005337216 384111360 /nfs/dbraw/zinc/11/13/60/384111360.db2.gz CMOIWEQLKBFOCH-UHFFFAOYSA-N 1 2 234.368 3.597 40 0 BHABLO Cc1cc(C)[nH+]c(/C=C/c2ccccc2)c1 ZINC000005552684 342765885 /nfs/dbraw/zinc/76/58/85/342765885.db2.gz BPMCIXZJKUMHKP-CMDGGOBGSA-N 1 2 209.292 3.869 40 0 BHABLO Cc1c2ccccc2[nH+]c2c1CCCCC2 ZINC000005587376 346623618 /nfs/dbraw/zinc/62/36/18/346623618.db2.gz YXZSZVIAYQNAPS-UHFFFAOYSA-N 1 2 211.308 3.812 40 0 BHABLO Cc1cc(C)[nH+]c(/C=C\c2ccccc2)c1 ZINC000005615481 342767095 /nfs/dbraw/zinc/76/70/95/342767095.db2.gz BPMCIXZJKUMHKP-HJWRWDBZSA-N 1 2 209.292 3.869 40 0 BHABLO [NH2+]=c1oc(-c2ccccc2)cc2ccccc21 ZINC000005707224 181211546 /nfs/dbraw/zinc/21/15/46/181211546.db2.gz NIWVRENEQRUEBA-UHFFFAOYSA-N 1 2 221.259 3.579 40 0 BHABLO CCc1[nH+]c(C)cc2c3ccccc3[nH]c21 ZINC000005737392 342769454 /nfs/dbraw/zinc/76/94/54/342769454.db2.gz YEMMDBJNFUMWTG-UHFFFAOYSA-N 1 2 210.280 3.587 40 0 BHABLO c1c(-c2ccccc2)[nH+]c2n1Cc1ccccc1C2 ZINC000016756669 183380789 /nfs/dbraw/zinc/38/07/89/183380789.db2.gz DDWDZCICYJSYMP-UHFFFAOYSA-N 1 2 246.313 3.503 40 0 BHABLO Nc1ccc2ccc(-c3ccc(F)cc3)[nH+]c2c1 ZINC000026522404 343106513 /nfs/dbraw/zinc/10/65/13/343106513.db2.gz LQTKJJSSCVQROI-UHFFFAOYSA-N 1 2 238.265 3.623 40 0 BHABLO Cc1cc(C)cc(-n2cc[nH+]c2C(C)C)c1 ZINC000026897060 384887569 /nfs/dbraw/zinc/88/75/69/384887569.db2.gz WHGKXGZHUCEAHN-UHFFFAOYSA-N 1 2 214.312 3.613 40 0 BHABLO Cc1ccccc1-c1cc2ccccc2c(N)[nH+]1 ZINC000027517703 179235362 /nfs/dbraw/zinc/23/53/62/179235362.db2.gz FMPKUGLILJSAJA-UHFFFAOYSA-N 1 2 234.302 3.792 40 0 BHABLO Cc1cc2[nH]c(-c3ccc(F)cc3)[nH+]c2cc1C ZINC000031943799 178300095 /nfs/dbraw/zinc/30/00/95/178300095.db2.gz HNKGDCNXFFBBPN-UHFFFAOYSA-N 1 2 240.281 3.986 40 0 BHABLO F[C@@H]1C[N@@H+](Cc2ccccc2)Cc2ccccc21 ZINC000033373941 343252471 /nfs/dbraw/zinc/25/24/71/343252471.db2.gz VWVIVWYOXWQYAM-MRXNPFEDSA-N 1 2 241.309 3.713 40 0 BHABLO F[C@@H]1C[N@H+](Cc2ccccc2)Cc2ccccc21 ZINC000033373941 343252468 /nfs/dbraw/zinc/25/24/68/343252468.db2.gz VWVIVWYOXWQYAM-MRXNPFEDSA-N 1 2 241.309 3.713 40 0 BHABLO F[C@H]1C[N@@H+](Cc2ccccc2)Cc2ccccc21 ZINC000033373942 343252495 /nfs/dbraw/zinc/25/24/95/343252495.db2.gz VWVIVWYOXWQYAM-INIZCTEOSA-N 1 2 241.309 3.713 40 0 BHABLO F[C@H]1C[N@H+](Cc2ccccc2)Cc2ccccc21 ZINC000033373942 343252493 /nfs/dbraw/zinc/25/24/93/343252493.db2.gz VWVIVWYOXWQYAM-INIZCTEOSA-N 1 2 241.309 3.713 40 0 BHABLO c1cn(Cc2ccccc2)c(-c2ccccc2)[nH+]1 ZINC000033506368 387230819 /nfs/dbraw/zinc/23/08/19/387230819.db2.gz XZKLXPPYISZJCV-UHFFFAOYSA-N 1 2 234.302 3.598 40 0 BHABLO Nc1[nH+]cc(-c2ccccc2)cc1-c1ccccc1 ZINC000035837707 359784404 /nfs/dbraw/zinc/78/44/04/359784404.db2.gz SMHSUJBAQQTWHF-UHFFFAOYSA-N 1 2 246.313 3.998 40 0 BHABLO CCOC(=[NH2+])c1cccc(Oc2ccccc2)c1 ZINC000037928113 170180206 /nfs/dbraw/zinc/18/02/06/170180206.db2.gz POZFZFNCMNJAFP-UHFFFAOYSA-N 1 2 241.290 3.841 40 0 BHABLO c1cn(-c2ccc(Oc3ccccc3)cc2)c[nH+]1 ZINC000040443171 384152056 /nfs/dbraw/zinc/15/20/56/384152056.db2.gz JMZBMARJCNCGAN-UHFFFAOYSA-N 1 2 236.274 3.665 40 0 BHABLO CC(C)N(c1ccc2cccc(O)c2[nH+]1)C(C)C ZINC000041669865 538976239 /nfs/dbraw/zinc/97/62/39/538976239.db2.gz BATQOXGHVMFEQS-UHFFFAOYSA-N 1 2 244.338 3.564 40 0 BHABLO Cc1cc[nH+]c(Nc2ccc(F)c(Cl)c2)c1 ZINC000043561437 384432010 /nfs/dbraw/zinc/43/20/10/384432010.db2.gz HKQNTRIJFIUOOL-UHFFFAOYSA-N 1 2 236.677 3.926 40 0 BHABLO Cc1[nH]c2cc(-c3ccccc3)ccc2[nH+]1 ZINC000044606522 352373487 /nfs/dbraw/zinc/37/34/87/352373487.db2.gz OFUGVTJPQLMELN-UHFFFAOYSA-N 1 2 208.264 3.538 40 0 BHABLO Cc1[nH]c2ccc(-c3ccccc3)cc2[nH+]1 ZINC000044606522 352373486 /nfs/dbraw/zinc/37/34/86/352373486.db2.gz OFUGVTJPQLMELN-UHFFFAOYSA-N 1 2 208.264 3.538 40 0 BHABLO Cc1ccc(-c2cn3c([nH+]2)[C@H](C)CCC3)cc1 ZINC000049820481 178328409 /nfs/dbraw/zinc/32/84/09/178328409.db2.gz QGXFPBBNNFVOLK-GFCCVEGCSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccc(-c2cn3c([nH+]2)[C@@H](C)CCC3)cc1 ZINC000049820482 178327592 /nfs/dbraw/zinc/32/75/92/178327592.db2.gz QGXFPBBNNFVOLK-LBPRGKRZSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccc(-c2cn3c([nH+]2)CCC[C@@H]3C)cc1 ZINC000049820488 178327858 /nfs/dbraw/zinc/32/78/58/178327858.db2.gz ZNBYPQFEOGZNIJ-LBPRGKRZSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccc(-c2cn3c([nH+]2)CCC[C@H]3C)cc1 ZINC000049820490 178327971 /nfs/dbraw/zinc/32/79/71/178327971.db2.gz ZNBYPQFEOGZNIJ-GFCCVEGCSA-N 1 2 226.323 3.756 40 0 BHABLO c1cn(Cc2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000053683112 183379756 /nfs/dbraw/zinc/37/97/56/183379756.db2.gz DLYMRVCQTVOYEW-UHFFFAOYSA-N 1 2 234.302 3.598 40 0 in-vivo BHABLO Cc1cc2[nH+]c(-c3ccccc3)[nH]c2c(C)c1 ZINC000070462747 387067306 /nfs/dbraw/zinc/06/73/06/387067306.db2.gz PFKJMRGZPCGDSU-UHFFFAOYSA-N 1 2 222.291 3.847 40 0 BHABLO Cc1cc2[nH+]c(-c3cccc(F)c3)[nH]c2c(C)c1 ZINC000070462762 387068545 /nfs/dbraw/zinc/06/85/45/387068545.db2.gz NDSUKZNPCZRCNW-UHFFFAOYSA-N 1 2 240.281 3.986 40 0 BHABLO Cc1cc2[nH+]c(-c3ccc(F)cc3)[nH]c2c(C)c1 ZINC000070462769 387067926 /nfs/dbraw/zinc/06/79/26/387067926.db2.gz ZNVDFMGUUFHYOR-UHFFFAOYSA-N 1 2 240.281 3.986 40 0 BHABLO Cc1cc(O)ccc1[NH2+]CC1CCCCC1 ZINC000070735684 178200778 /nfs/dbraw/zinc/20/07/78/178200778.db2.gz TVPISORNNPXVQX-UHFFFAOYSA-N 1 2 219.328 3.693 40 0 BHABLO CC(C)(C)Sc1ccc(C2=[NH+]CCC2)cn1 ZINC000072217342 385089638 /nfs/dbraw/zinc/08/96/38/385089638.db2.gz PIUXMIGGVVMROJ-UHFFFAOYSA-N 1 2 234.368 3.555 40 0 BHABLO CC(C)(C)Sc1ccc(C2=[NH+]CCCC2)cn1 ZINC000072217372 385088863 /nfs/dbraw/zinc/08/88/63/385088863.db2.gz YFBPDGCSZCQJIG-UHFFFAOYSA-N 1 2 248.395 3.945 40 0 BHABLO CC(C)(C)Sc1ncccc1C1=[NH+]CCC1 ZINC000072217402 385091295 /nfs/dbraw/zinc/09/12/95/385091295.db2.gz LZXKLUAAFKCVPT-UHFFFAOYSA-N 1 2 234.368 3.555 40 0 BHABLO CC(C)(C)Sc1ncccc1C1=[NH+]CCCC1 ZINC000072217432 385091203 /nfs/dbraw/zinc/09/12/03/385091203.db2.gz DRCPQNHWGGNIOE-UHFFFAOYSA-N 1 2 248.395 3.945 40 0 BHABLO CC(C)Sc1ccc(C2=[NH+]CCCC2)cn1 ZINC000072217492 385089942 /nfs/dbraw/zinc/08/99/42/385089942.db2.gz QGWNHJQOIFELRZ-UHFFFAOYSA-N 1 2 234.368 3.555 40 0 BHABLO CC(C)Sc1ncccc1C1=[NH+]CCCC1 ZINC000072217552 385090295 /nfs/dbraw/zinc/09/02/95/385090295.db2.gz HIXWKCDAUUBJOO-UHFFFAOYSA-N 1 2 234.368 3.555 40 0 BHABLO CCN(C)c1[nH+]cc(SC(C)(C)C)cc1C ZINC000072222212 259319903 /nfs/dbraw/zinc/31/99/03/259319903.db2.gz QDMSQVJOZZVXKY-UHFFFAOYSA-N 1 2 238.400 3.737 40 0 BHABLO C=Cc1c[nH+]c(N(CCC)CCC)c(C)c1 ZINC000072222260 259320830 /nfs/dbraw/zinc/32/08/30/259320830.db2.gz VPRHVAVHVRKSKF-UHFFFAOYSA-N 1 2 218.344 3.659 40 0 BHABLO CC[C@H](O)c1c[nH+]c(Nc2ccccc2)c(C)c1 ZINC000072222277 385110548 /nfs/dbraw/zinc/11/05/48/385110548.db2.gz ZAFWPLJTZIIPHS-AWEZNQCLSA-N 1 2 242.322 3.577 40 0 BHABLO CC[C@@H](O)c1c[nH+]c(Nc2ccccc2)c(C)c1 ZINC000072222278 385110561 /nfs/dbraw/zinc/11/05/61/385110561.db2.gz ZAFWPLJTZIIPHS-CQSZACIVSA-N 1 2 242.322 3.577 40 0 BHABLO C=Cc1c[nH+]c(Nc2ccccc2)c(C)c1 ZINC000072222287 385110961 /nfs/dbraw/zinc/11/09/61/385110961.db2.gz AJORWNDNCBWHIC-UHFFFAOYSA-N 1 2 210.280 3.777 40 0 BHABLO C=Cc1c[nH+]c(N(C)c2ccccc2)c(C)c1 ZINC000072222314 385110584 /nfs/dbraw/zinc/11/05/84/385110584.db2.gz GGSAKARHTKDERE-UHFFFAOYSA-N 1 2 224.307 3.801 40 0 BHABLO C=Cc1c[nH+]c(NCc2ccccc2)c(C)c1 ZINC000072222341 385111276 /nfs/dbraw/zinc/11/12/76/385111276.db2.gz WCFXFMSEXXQGLZ-UHFFFAOYSA-N 1 2 224.307 3.645 40 0 BHABLO C=Cc1c[nH+]c(N(C)Cc2ccccc2)c(C)c1 ZINC000072222368 385109360 /nfs/dbraw/zinc/10/93/60/385109360.db2.gz IIQPHBXXSNVVRZ-UHFFFAOYSA-N 1 2 238.334 3.669 40 0 BHABLO Cc1cc(SC(C)(C)C)c[nH+]c1NC1CC1 ZINC000072222780 259531884 /nfs/dbraw/zinc/53/18/84/259531884.db2.gz RBVKSTTWXHDCGM-UHFFFAOYSA-N 1 2 236.384 3.855 40 0 BHABLO C=Cc1c[nH+]c(N2CCc3ccccc32)c(C)c1 ZINC000072222911 385113665 /nfs/dbraw/zinc/11/36/65/385113665.db2.gz UGHZDSUNBSFYLC-UHFFFAOYSA-N 1 2 236.318 3.727 40 0 BHABLO CCN(C)c1cc(C)c(SC(C)(C)C)c[nH+]1 ZINC000072223248 259321487 /nfs/dbraw/zinc/32/14/87/259321487.db2.gz WEOPZRXSOCYUBD-UHFFFAOYSA-N 1 2 238.400 3.737 40 0 BHABLO CCCN(CCC)c1cc(C)c(C(=O)CC)c[nH+]1 ZINC000072223285 385112785 /nfs/dbraw/zinc/11/27/85/385112785.db2.gz LSVYCQRKGRDKQX-UHFFFAOYSA-N 1 2 248.370 3.609 40 0 BHABLO CC[C@H](O)c1c[nH+]c(Nc2ccccc2)cc1C ZINC000072223316 385112466 /nfs/dbraw/zinc/11/24/66/385112466.db2.gz CUHYSOUTNOSTEF-AWEZNQCLSA-N 1 2 242.322 3.577 40 0 BHABLO CC[C@@H](O)c1c[nH+]c(Nc2ccccc2)cc1C ZINC000072223317 385112456 /nfs/dbraw/zinc/11/24/56/385112456.db2.gz CUHYSOUTNOSTEF-CQSZACIVSA-N 1 2 242.322 3.577 40 0 BHABLO C=Cc1c[nH+]c(Nc2ccccc2)cc1C ZINC000072223326 385112523 /nfs/dbraw/zinc/11/25/23/385112523.db2.gz KFYFCKWENNNPFG-UHFFFAOYSA-N 1 2 210.280 3.777 40 0 BHABLO C=Cc1c[nH+]c(N(C)c2ccccc2)cc1C ZINC000072223353 385113430 /nfs/dbraw/zinc/11/34/30/385113430.db2.gz WQSLVVQCUWJGIQ-UHFFFAOYSA-N 1 2 224.307 3.801 40 0 BHABLO Cc1cc(NC2CC2)[nH+]cc1SC(C)(C)C ZINC000072223824 385115756 /nfs/dbraw/zinc/11/57/56/385115756.db2.gz GCXOBKIWORVMJU-UHFFFAOYSA-N 1 2 236.384 3.855 40 0 BHABLO C=Cc1c[nH+]c(N2CCc3ccccc32)cc1C ZINC000072223955 385116168 /nfs/dbraw/zinc/11/61/68/385116168.db2.gz DIDCKGUVNRDVOH-UHFFFAOYSA-N 1 2 236.318 3.727 40 0 BHABLO CCN(C)c1ccc(SC(C)(C)C)c(C)[nH+]1 ZINC000072224291 259322012 /nfs/dbraw/zinc/32/20/12/259322012.db2.gz BACMSCMOSCYKDW-UHFFFAOYSA-N 1 2 238.400 3.737 40 0 BHABLO CCCN(CCC)c1ccc(C(=O)CC)c(C)[nH+]1 ZINC000072224327 259532441 /nfs/dbraw/zinc/53/24/41/259532441.db2.gz CQXXDEIOHZPNCY-UHFFFAOYSA-N 1 2 248.370 3.609 40 0 BHABLO CC[C@H](O)c1ccc(Nc2ccccc2)[nH+]c1C ZINC000072224358 385119971 /nfs/dbraw/zinc/11/99/71/385119971.db2.gz MNXJZOCJBLVIEN-AWEZNQCLSA-N 1 2 242.322 3.577 40 0 BHABLO CC[C@@H](O)c1ccc(Nc2ccccc2)[nH+]c1C ZINC000072224359 385119547 /nfs/dbraw/zinc/11/95/47/385119547.db2.gz MNXJZOCJBLVIEN-CQSZACIVSA-N 1 2 242.322 3.577 40 0 BHABLO C=Cc1ccc(Nc2ccccc2)[nH+]c1C ZINC000072224368 385119520 /nfs/dbraw/zinc/11/95/20/385119520.db2.gz WCSKMAGMIBKKQZ-UHFFFAOYSA-N 1 2 210.280 3.777 40 0 BHABLO C=Cc1ccc(N(C)c2ccccc2)[nH+]c1C ZINC000072224395 385119920 /nfs/dbraw/zinc/11/99/20/385119920.db2.gz KOPDMMXVBKABNG-UHFFFAOYSA-N 1 2 224.307 3.801 40 0 BHABLO Cc1[nH+]c(NC2CC2)ccc1SC(C)(C)C ZINC000072224866 385121540 /nfs/dbraw/zinc/12/15/40/385121540.db2.gz QLDDJARFTFJBHU-UHFFFAOYSA-N 1 2 236.384 3.855 40 0 BHABLO C=Cc1ccc(N2CCc3ccccc32)[nH+]c1C ZINC000072224997 385121576 /nfs/dbraw/zinc/12/15/76/385121576.db2.gz RRRLMWKIVPJWMT-UHFFFAOYSA-N 1 2 236.318 3.727 40 0 BHABLO CC(C)Nc1ccc(SC(C)(C)C)c[nH+]1 ZINC000072225077 259321748 /nfs/dbraw/zinc/32/17/48/259321748.db2.gz AWGAFMKIYYMSFM-UHFFFAOYSA-N 1 2 224.373 3.793 40 0 BHABLO CCCNc1ccc(SC(C)(C)C)c[nH+]1 ZINC000072225230 259321812 /nfs/dbraw/zinc/32/18/12/259321812.db2.gz WOPMCGAQCGTQKL-UHFFFAOYSA-N 1 2 224.373 3.794 40 0 BHABLO c1[nH]cc(-c2ccc(-c3ccccc3)cc2)[nH+]1 ZINC000077921563 259336371 /nfs/dbraw/zinc/33/63/71/259336371.db2.gz KWNTZSGAQUQYKA-UHFFFAOYSA-N 1 2 220.275 3.744 40 0 BHABLO CCc1[nH]c2cc(-c3ccccc3)ccc2[nH+]1 ZINC000085399006 172011903 /nfs/dbraw/zinc/01/19/03/172011903.db2.gz RQWIDKQZWGOVDI-UHFFFAOYSA-N 1 2 222.291 3.792 40 0 BHABLO CCc1[nH]c2ccc(-c3ccccc3)cc2[nH+]1 ZINC000085399006 172011902 /nfs/dbraw/zinc/01/19/02/172011902.db2.gz RQWIDKQZWGOVDI-UHFFFAOYSA-N 1 2 222.291 3.792 40 0 BHABLO c1c[nH+]c(-c2ccc(-c3ccccc3)cc2)[nH]1 ZINC000089202735 183379699 /nfs/dbraw/zinc/37/96/99/183379699.db2.gz DQUGKRSMAHPWBL-UHFFFAOYSA-N 1 2 220.275 3.744 40 0 BHABLO CCOC(=[NH2+])CCCc1ccccc1Cl ZINC000090460616 170180106 /nfs/dbraw/zinc/18/01/06/170180106.db2.gz PCMNLKZJAOYQHY-UHFFFAOYSA-N 1 2 225.719 3.676 40 0 BHABLO CCCC[N@@H+](CC)Cc1ccc(S)cc1 ZINC000095739505 387005296 /nfs/dbraw/zinc/00/52/96/387005296.db2.gz GARWFQNVKYBXBE-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCCC[N@H+](CC)Cc1ccc(S)cc1 ZINC000095739505 387005290 /nfs/dbraw/zinc/00/52/90/387005290.db2.gz GARWFQNVKYBXBE-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCCC[N@@H+](CC)Cc1cccc(S)c1 ZINC000095739506 385794135 /nfs/dbraw/zinc/79/41/35/385794135.db2.gz KRGCKDDIJFPJGX-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCCC[N@H+](CC)Cc1cccc(S)c1 ZINC000095739506 385794131 /nfs/dbraw/zinc/79/41/31/385794131.db2.gz KRGCKDDIJFPJGX-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCCC[N@@H+](CC)Cc1ccccc1S ZINC000095739507 385794603 /nfs/dbraw/zinc/79/46/03/385794603.db2.gz KYLMRVSFALPUFI-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCCC[N@H+](CC)Cc1ccccc1S ZINC000095739507 385794595 /nfs/dbraw/zinc/79/45/95/385794595.db2.gz KYLMRVSFALPUFI-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CC(C)[NH+](Cc1cccc(S)c1)C(C)C ZINC000095739991 384587110 /nfs/dbraw/zinc/58/71/10/384587110.db2.gz DNVXXACQTUBSCP-UHFFFAOYSA-N 1 2 223.385 3.594 40 0 BHABLO CC(C)[NH+](Cc1ccc(S)cc1)C(C)C ZINC000095739995 384587064 /nfs/dbraw/zinc/58/70/64/384587064.db2.gz ODQCXSGIZRVKGA-UHFFFAOYSA-N 1 2 223.385 3.594 40 0 BHABLO C[N@@H+](Cc1ccc(S)cc1)C1CCCCC1 ZINC000095740002 387004546 /nfs/dbraw/zinc/00/45/46/387004546.db2.gz GFMQJWQRIDITOB-UHFFFAOYSA-N 1 2 235.396 3.740 40 0 BHABLO C[N@H+](Cc1ccc(S)cc1)C1CCCCC1 ZINC000095740002 387004542 /nfs/dbraw/zinc/00/45/42/387004542.db2.gz GFMQJWQRIDITOB-UHFFFAOYSA-N 1 2 235.396 3.740 40 0 BHABLO C[N@@H+](Cc1cccc(S)c1)C1CCCCC1 ZINC000095740004 387004258 /nfs/dbraw/zinc/00/42/58/387004258.db2.gz LOCGXCQZHQFAKF-UHFFFAOYSA-N 1 2 235.396 3.740 40 0 BHABLO C[N@H+](Cc1cccc(S)c1)C1CCCCC1 ZINC000095740004 387004253 /nfs/dbraw/zinc/00/42/53/387004253.db2.gz LOCGXCQZHQFAKF-UHFFFAOYSA-N 1 2 235.396 3.740 40 0 BHABLO CCC[NH+](CCC)Cc1ccc(S)cc1 ZINC000095740006 169148661 /nfs/dbraw/zinc/14/86/61/169148661.db2.gz UZENIIDBNVSNAC-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCC[NH+](CCC)Cc1cccc(S)c1 ZINC000095740008 169149530 /nfs/dbraw/zinc/14/95/30/169149530.db2.gz HCIPABTVMONMSG-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO CCC[NH+](CCC)Cc1ccccc1S ZINC000095740010 169149254 /nfs/dbraw/zinc/14/92/54/169149254.db2.gz GPVMWNXROUDOHV-UHFFFAOYSA-N 1 2 223.385 3.597 40 0 BHABLO c1cn(-c2ccc(OC3CCCCC3)cc2)c[nH+]1 ZINC000095933565 384412954 /nfs/dbraw/zinc/41/29/54/384412954.db2.gz TYLDHRXPOVGESX-UHFFFAOYSA-N 1 2 242.322 3.584 40 0 BHABLO Cc1cc(Oc2ccc3[nH]ccc3c2)cc[nH+]1 ZINC000098175334 178214855 /nfs/dbraw/zinc/21/48/55/178214855.db2.gz LVBKUDMMQMHDAV-UHFFFAOYSA-N 1 2 224.263 3.664 40 0 BHABLO Cc1cccn2cc(-c3cccc(Cl)c3)[nH+]c12 ZINC000107875820 343785813 /nfs/dbraw/zinc/78/58/13/343785813.db2.gz UUJOAMCHUHTACI-UHFFFAOYSA-N 1 2 242.709 3.963 40 0 BHABLO Cc1cccc(-c2cn3c([nH+]2)[C@H](C)CCC3)c1 ZINC000135894514 409994506 /nfs/dbraw/zinc/99/45/06/409994506.db2.gz PZSXTUAUKWHXFN-GFCCVEGCSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1cccc(-c2cn3c([nH+]2)[C@@H](C)CCC3)c1 ZINC000135894557 409994754 /nfs/dbraw/zinc/99/47/54/409994754.db2.gz PZSXTUAUKWHXFN-LBPRGKRZSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccccc1-c1cn2c([nH+]1)[C@H](C)CCC2 ZINC000135897156 409993236 /nfs/dbraw/zinc/99/32/36/409993236.db2.gz UPQBGRVQTYUFHN-GFCCVEGCSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccccc1-c1cn2c([nH+]1)[C@@H](C)CCC2 ZINC000135897194 409993405 /nfs/dbraw/zinc/99/34/05/409993405.db2.gz UPQBGRVQTYUFHN-LBPRGKRZSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1cccc(-c2cn3c([nH+]2)CCC[C@@H]3C)c1 ZINC000135911478 409992446 /nfs/dbraw/zinc/99/24/46/409992446.db2.gz GKYWFYIVUXJIOI-LBPRGKRZSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1cccc(-c2cn3c([nH+]2)CCC[C@H]3C)c1 ZINC000135911512 409994418 /nfs/dbraw/zinc/99/44/18/409994418.db2.gz GKYWFYIVUXJIOI-GFCCVEGCSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccccc1-c1cn2c([nH+]1)CCC[C@@H]2C ZINC000135914115 345464373 /nfs/dbraw/zinc/46/43/73/345464373.db2.gz SRUXFIPWVFIPTK-LBPRGKRZSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccccc1-c1cn2c([nH+]1)CCC[C@H]2C ZINC000135914159 409994589 /nfs/dbraw/zinc/99/45/89/409994589.db2.gz SRUXFIPWVFIPTK-GFCCVEGCSA-N 1 2 226.323 3.756 40 0 BHABLO Cc1ccc2[nH+]c(-c3ccccc3C)cn2c1 ZINC000136510858 409993212 /nfs/dbraw/zinc/99/32/12/409993212.db2.gz HMYBHNZSRDTKHA-UHFFFAOYSA-N 1 2 222.291 3.618 40 0 BHABLO Cc1cccc(-c2cn3cc(C)ccc3[nH+]2)c1 ZINC000136511478 345519449 /nfs/dbraw/zinc/51/94/49/345519449.db2.gz NRDMHGSMLIFPAQ-UHFFFAOYSA-N 1 2 222.291 3.618 40 0 BHABLO Cc1cccn2cc(-c3ccccc3C)[nH+]c12 ZINC000136527833 409992899 /nfs/dbraw/zinc/99/28/99/409992899.db2.gz JMFMINGXKUCTAP-UHFFFAOYSA-N 1 2 222.291 3.618 40 0 BHABLO Cc1cccc(-c2cn3cccc(C)c3[nH+]2)c1 ZINC000136528547 343788833 /nfs/dbraw/zinc/78/88/33/343788833.db2.gz MCHVVZMTOUXNRQ-UHFFFAOYSA-N 1 2 222.291 3.618 40 0 BHABLO Cc1cc[nH+]c(Nc2cccc(Cl)c2)c1 ZINC000141491455 525703596 /nfs/dbraw/zinc/70/35/96/525703596.db2.gz RJWMLDAKDGQFQR-UHFFFAOYSA-N 1 2 218.687 3.787 40 0 BHABLO CCOc1cccc(Nc2cc(C)cc[nH+]2)c1 ZINC000199713546 388654801 /nfs/dbraw/zinc/65/48/01/388654801.db2.gz PXEPTRYJUWTKOZ-UHFFFAOYSA-N 1 2 228.295 3.532 40 0 BHABLO Cc1cc[nH+]c(Nc2cccc(F)c2C)c1 ZINC000199713741 388655027 /nfs/dbraw/zinc/65/50/27/388655027.db2.gz XEPDARHNLWHJDC-UHFFFAOYSA-N 1 2 216.259 3.581 40 0 BHABLO Cc1cc[nH+]c(Nc2ccc(C)c(F)c2)c1 ZINC000199713871 388655034 /nfs/dbraw/zinc/65/50/34/388655034.db2.gz ONHJSNVJQICCAS-UHFFFAOYSA-N 1 2 216.259 3.581 40 0 BHABLO Cc1cc[nH+]c(Nc2ccc(Cl)cc2F)c1 ZINC000199716006 388654785 /nfs/dbraw/zinc/65/47/85/388654785.db2.gz JGYODFWCNRVEFS-UHFFFAOYSA-N 1 2 236.677 3.926 40 0 BHABLO CSc1ccccc1Nc1cc(C)cc[nH+]1 ZINC000199719603 388655093 /nfs/dbraw/zinc/65/50/93/388655093.db2.gz DUBFGLVZADVPFT-UHFFFAOYSA-N 1 2 230.336 3.856 40 0 BHABLO CSc1cccc(Nc2cc(C)cc[nH+]2)c1 ZINC000199719779 388654923 /nfs/dbraw/zinc/65/49/23/388654923.db2.gz OPNWXZBKBAABRD-UHFFFAOYSA-N 1 2 230.336 3.856 40 0 BHABLO COc1ccc(Cl)cc1Nc1cc(C)cc[nH+]1 ZINC000199720639 175121988 /nfs/dbraw/zinc/12/19/88/175121988.db2.gz ZFSHOBZYPNTVJG-UHFFFAOYSA-N 1 2 248.713 3.796 40 0 BHABLO Cc1cc[nH+]c(Nc2cc(F)ccc2C)c1 ZINC000199720983 388654986 /nfs/dbraw/zinc/65/49/86/388654986.db2.gz MHWCWXBCODPEEX-UHFFFAOYSA-N 1 2 216.259 3.581 40 0 BHABLO Cc1cc[nH+]c(Nc2ccc(C)cc2F)c1 ZINC000228948235 525703305 /nfs/dbraw/zinc/70/33/05/525703305.db2.gz LSGGKAZVFDJQGI-UHFFFAOYSA-N 1 2 216.259 3.581 40 0 BHABLO Cc1cc[nH+]c(Nc2cc(C)ccc2F)c1 ZINC000228949150 525704704 /nfs/dbraw/zinc/70/47/04/525704704.db2.gz ISWLURCTLYKSCO-UHFFFAOYSA-N 1 2 216.259 3.581 40 0 BHABLO Cc1cc[nH+]c(Nc2ccc(F)cc2Cl)c1 ZINC000228956334 525703075 /nfs/dbraw/zinc/70/30/75/525703075.db2.gz GAYMGUBNNUBXJS-UHFFFAOYSA-N 1 2 236.677 3.926 40 0 BHABLO COc1ccc(Cl)c(Nc2cc(C)cc[nH+]2)c1 ZINC000228958153 524187085 /nfs/dbraw/zinc/18/70/85/524187085.db2.gz ACQIUDXMLZYGOT-UHFFFAOYSA-N 1 2 248.713 3.796 40 0 BHABLO Clc1csc2cc(-n3cc[nH+]c3)ccc12 ZINC000228960789 527001964 /nfs/dbraw/zinc/00/19/64/527001964.db2.gz ICOJTXSEEXWXSW-UHFFFAOYSA-N 1 2 234.711 3.740 40 0 BHABLO CCOc1ccccc1Nc1cc(C)cc[nH+]1 ZINC000228966680 521555238 /nfs/dbraw/zinc/55/52/38/521555238.db2.gz ZUBAALROHDBYHH-UHFFFAOYSA-N 1 2 228.295 3.532 40 0 BHABLO Cc1cc[nH+]c(Nc2ccccc2Cl)c1 ZINC000228966858 525703646 /nfs/dbraw/zinc/70/36/46/525703646.db2.gz QJDUUMOGELQCNY-UHFFFAOYSA-N 1 2 218.687 3.787 40 0 BHABLO C[C@H]1CCn2cc(-c3ccc(Cl)cc3)[nH+]c2C1 ZINC000258042920 384927923 /nfs/dbraw/zinc/92/79/23/384927923.db2.gz ADXINVYMVXVDKR-JTQLQIEISA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCn2cc(-c3ccc(Cl)cc3)[nH+]c2C1 ZINC000258042922 345779032 /nfs/dbraw/zinc/77/90/32/345779032.db2.gz ADXINVYMVXVDKR-SNVBAGLBSA-N 1 2 246.741 3.786 40 0 BHABLO Clc1ccc(-c2cn3c([nH+]2)CCCC3)s1 ZINC000258063120 345780270 /nfs/dbraw/zinc/78/02/70/345780270.db2.gz ARCZBNZLMYNPHX-UHFFFAOYSA-N 1 2 238.743 3.601 40 0 BHABLO C[C@@H]1CCCc2[nH+]c(-c3cccs3)cn21 ZINC000258119258 345779925 /nfs/dbraw/zinc/77/99/25/345779925.db2.gz CLKQIMXPRUGDEG-SECBINFHSA-N 1 2 218.325 3.509 40 0 BHABLO C[C@H]1CCCc2[nH+]c(-c3cccs3)cn21 ZINC000258119260 345780236 /nfs/dbraw/zinc/78/02/36/345780236.db2.gz CLKQIMXPRUGDEG-VIFPVBQESA-N 1 2 218.325 3.509 40 0 BHABLO C[C@H]1CCn2cc(-c3cccc(Cl)c3)[nH+]c2C1 ZINC000258277816 345782126 /nfs/dbraw/zinc/78/21/26/345782126.db2.gz IMYGMFXRIIIHIU-JTQLQIEISA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCn2cc(-c3cccc(Cl)c3)[nH+]c2C1 ZINC000258277821 345781612 /nfs/dbraw/zinc/78/16/12/345781612.db2.gz IMYGMFXRIIIHIU-SNVBAGLBSA-N 1 2 246.741 3.786 40 0 BHABLO C[C@H]1CCn2cc(-c3ccccc3Cl)[nH+]c2C1 ZINC000258322651 345783490 /nfs/dbraw/zinc/78/34/90/345783490.db2.gz KHECBKURQJIPHP-JTQLQIEISA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCn2cc(-c3ccccc3Cl)[nH+]c2C1 ZINC000258322655 345783703 /nfs/dbraw/zinc/78/37/03/345783703.db2.gz KHECBKURQJIPHP-SNVBAGLBSA-N 1 2 246.741 3.786 40 0 BHABLO C[C@H]1CCCc2[nH+]c(-c3cccc(F)c3)cn21 ZINC000258326882 345783883 /nfs/dbraw/zinc/78/38/83/345783883.db2.gz KJZNGFQWVUWCDX-JTQLQIEISA-N 1 2 230.286 3.587 40 0 BHABLO C[C@@H]1CCCc2[nH+]c(-c3cccc(F)c3)cn21 ZINC000258326884 345783616 /nfs/dbraw/zinc/78/36/16/345783616.db2.gz KJZNGFQWVUWCDX-SNVBAGLBSA-N 1 2 230.286 3.587 40 0 BHABLO C[C@H]1CCc2[nH+]c(-c3cccc(Cl)c3)cn2C1 ZINC000258340142 345783734 /nfs/dbraw/zinc/78/37/34/345783734.db2.gz KWMVWXFROMBKGP-JTQLQIEISA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCc2[nH+]c(-c3cccc(Cl)c3)cn2C1 ZINC000258340143 345784045 /nfs/dbraw/zinc/78/40/45/345784045.db2.gz KWMVWXFROMBKGP-SNVBAGLBSA-N 1 2 246.741 3.786 40 0 BHABLO C[C@H]1CCc2[nH+]c(-c3ccc(Cl)cc3)cn2C1 ZINC000258340190 345783983 /nfs/dbraw/zinc/78/39/83/345783983.db2.gz KWXDWVSSLKEFCT-JTQLQIEISA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCc2[nH+]c(-c3ccc(Cl)cc3)cn2C1 ZINC000258340193 345783602 /nfs/dbraw/zinc/78/36/02/345783602.db2.gz KWXDWVSSLKEFCT-SNVBAGLBSA-N 1 2 246.741 3.786 40 0 BHABLO C[C@H]1CCCn2cc(-c3cccc(F)c3)[nH+]c21 ZINC000258395980 345783496 /nfs/dbraw/zinc/78/34/96/345783496.db2.gz NKDJBAZPUYKYEE-JTQLQIEISA-N 1 2 230.286 3.587 40 0 BHABLO C[C@@H]1CCCn2cc(-c3cccc(F)c3)[nH+]c21 ZINC000258395983 345783786 /nfs/dbraw/zinc/78/37/86/345783786.db2.gz NKDJBAZPUYKYEE-SNVBAGLBSA-N 1 2 230.286 3.587 40 0 BHABLO Clc1ccccc1-c1cn2c([nH+]1)CCCC2 ZINC000258441457 345783636 /nfs/dbraw/zinc/78/36/36/345783636.db2.gz PCCLZZBUTMYAEN-UHFFFAOYSA-N 1 2 232.714 3.540 40 0 BHABLO C[C@H]1CCCc2[nH+]c(-c3ccc(F)cc3)cn21 ZINC000258452043 345784040 /nfs/dbraw/zinc/78/40/40/345784040.db2.gz PNFPKXPQVKNVNV-JTQLQIEISA-N 1 2 230.286 3.587 40 0 BHABLO C[C@@H]1CCCc2[nH+]c(-c3ccc(F)cc3)cn21 ZINC000258452046 343127415 /nfs/dbraw/zinc/12/74/15/343127415.db2.gz PNFPKXPQVKNVNV-SNVBAGLBSA-N 1 2 230.286 3.587 40 0 BHABLO C[C@H]1CCCc2[nH+]c(-c3ccccc3F)cn21 ZINC000258502701 345784321 /nfs/dbraw/zinc/78/43/21/345784321.db2.gz RHNAZFMFDSAVMH-JTQLQIEISA-N 1 2 230.286 3.587 40 0 BHABLO C[C@@H]1CCCc2[nH+]c(-c3ccccc3F)cn21 ZINC000258502705 345784344 /nfs/dbraw/zinc/78/43/44/345784344.db2.gz RHNAZFMFDSAVMH-SNVBAGLBSA-N 1 2 230.286 3.587 40 0 BHABLO Clc1cccc(-c2cn3c([nH+]2)CCCC3)c1 ZINC000258555102 345784617 /nfs/dbraw/zinc/78/46/17/345784617.db2.gz TXJGTKBOMXHXTH-UHFFFAOYSA-N 1 2 232.714 3.540 40 0 BHABLO C[C@H]1CCCn2cc(-c3ccc(F)cc3)[nH+]c21 ZINC000258660188 345784984 /nfs/dbraw/zinc/78/49/84/345784984.db2.gz XDKORKQJHCCTBP-JTQLQIEISA-N 1 2 230.286 3.587 40 0 BHABLO C[C@@H]1CCCn2cc(-c3ccc(F)cc3)[nH+]c21 ZINC000258660191 345785341 /nfs/dbraw/zinc/78/53/41/345785341.db2.gz XDKORKQJHCCTBP-SNVBAGLBSA-N 1 2 230.286 3.587 40 0 BHABLO C[C@H]1CCCn2cc(-c3ccccc3F)[nH+]c21 ZINC000258730983 345783112 /nfs/dbraw/zinc/78/31/12/345783112.db2.gz ZBQNVZGEUMHMSU-JTQLQIEISA-N 1 2 230.286 3.587 40 0 BHABLO C[C@@H]1CCCn2cc(-c3ccccc3F)[nH+]c21 ZINC000258730990 345782462 /nfs/dbraw/zinc/78/24/62/345782462.db2.gz ZBQNVZGEUMHMSU-SNVBAGLBSA-N 1 2 230.286 3.587 40 0 BHABLO C[C@H]1CCc2[nH+]c(-c3ccccc3Cl)cn2C1 ZINC000258745123 345783124 /nfs/dbraw/zinc/78/31/24/345783124.db2.gz ZLETWNSAOPWPMC-JTQLQIEISA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCc2[nH+]c(-c3ccccc3Cl)cn2C1 ZINC000258745128 345782509 /nfs/dbraw/zinc/78/25/09/345782509.db2.gz ZLETWNSAOPWPMC-SNVBAGLBSA-N 1 2 246.741 3.786 40 0 BHABLO C[C@@H]1CCCn2cc(-c3ccsc3)[nH+]c21 ZINC000409438135 343849667 /nfs/dbraw/zinc/84/96/67/343849667.db2.gz KTWKQTWZEYNNRP-SECBINFHSA-N 1 2 218.325 3.509 40 0 BHABLO C[C@H]1CCCn2cc(-c3ccsc3)[nH+]c21 ZINC000409438137 343849908 /nfs/dbraw/zinc/84/99/08/343849908.db2.gz KTWKQTWZEYNNRP-VIFPVBQESA-N 1 2 218.325 3.509 40 0 BHABLO C[C@@H]1CCCc2[nH+]c(-c3ccsc3)cn21 ZINC000409438724 343844993 /nfs/dbraw/zinc/84/49/93/343844993.db2.gz NYZQEWCSXOCCRA-SECBINFHSA-N 1 2 218.325 3.509 40 0 BHABLO C[C@H]1CCCc2[nH+]c(-c3ccsc3)cn21 ZINC000409438725 343845011 /nfs/dbraw/zinc/84/50/11/343845011.db2.gz NYZQEWCSXOCCRA-VIFPVBQESA-N 1 2 218.325 3.509 40 0 BHABLO Nc1ccc2[nH+]ccc(OC3CCCCC3)c2c1 ZINC000685937894 538761664 /nfs/dbraw/zinc/76/16/64/538761664.db2.gz ZPUZTRWNNQKTBY-UHFFFAOYSA-N 1 2 242.322 3.529 40 0 BHABLO