smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCC(=O)N1CCNC[C@@H]1C ZINC000100414830 398249390 /nfs/dbraw/zinc/24/93/90/398249390.db2.gz WDOBQGPDIWSACZ-LBPRGKRZSA-N 0 1 226.364 2.167 40 30 BEEBMN N#CCc1nc2cccc(Br)c2[nH]1 ZINC000085385817 181049658 /nfs/dbraw/zinc/04/96/58/181049658.db2.gz SOZMKJMXHZUCOT-UHFFFAOYSA-N 0 1 236.072 2.391 40 30 BEEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccc[nH]1 ZINC000007343391 368315311 /nfs/dbraw/zinc/31/53/11/368315311.db2.gz CQKZMBOWPFLQBG-OQLLNIDSSA-N 0 1 239.282 2.347 40 30 BEEBMN O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N\O)c1 ZINC000102813416 384655534 /nfs/dbraw/zinc/65/55/34/384655534.db2.gz KKVXIANZVGHDGZ-WQLSENKSSA-N 0 1 235.243 2.003 40 30 BEEBMN O/N=C1/CCC[C@H]1N1CCc2ccccc2C1 ZINC000100986892 384662387 /nfs/dbraw/zinc/66/23/87/384662387.db2.gz ZLJJKRYIVGXILX-JNINTMOKSA-N 0 1 230.311 2.427 40 30 BEEBMN O=C1c2ccccc2C(=NO)c2ccccc21 ZINC000001561700 387455794 /nfs/dbraw/zinc/45/57/94/387455794.db2.gz TWXOQHRHGLZKFY-UHFFFAOYSA-N 0 1 223.231 2.458 40 30 BEEBMN CCCCCCCC(=O)N1CCN[C@@H](C)C1 ZINC000100414446 519960941 /nfs/dbraw/zinc/96/09/41/519960941.db2.gz LDLAUJZHFQYTGL-LBPRGKRZSA-N 0 1 226.364 2.167 40 30 BEEBMN CCc1ccc(/N=C2/NC(=O)C(C)S2)cc1 ZINC000006871005 342785461 /nfs/dbraw/zinc/78/54/61/342785461.db2.gz VPUIDGZVFFNASM-MRVPVSSYSA-N 0 1 234.324 2.488 40 30 BEEBMN Cc1cc(Br)c(O)c(C#N)c1 ZINC000036532624 343320029 /nfs/dbraw/zinc/32/00/29/343320029.db2.gz WCFVTWNNEIQJBM-UHFFFAOYSA-N 0 1 212.046 2.335 40 30 BEEBMN CC(O)=CC(=O)C=Cc1ccc(O)cc1 ZINC000100067301 187301021 /nfs/dbraw/zinc/30/10/21/187301021.db2.gz IWINXMWZYVGFKC-JHLWKMQHSA-N 0 1 204.225 2.436 40 30 biogenic,in-vitro BEEBMN C=CCNCC(=O)Nc1c(C)cc(C)cc1C ZINC000002024738 166399038 /nfs/dbraw/zinc/39/90/38/166399038.db2.gz OKMDLGBRKCINBL-UHFFFAOYSA-N 0 1 232.327 2.326 40 30 BEEBMN O=C(C=NNc1ccccn1)c1ccccc1 ZINC000101008342 384660967 /nfs/dbraw/zinc/66/09/67/384660967.db2.gz OCRRDGJTWVYFAO-GDNBJRDFSA-N 0 1 225.251 2.362 40 30 BEEBMN CCc1c(C=O)cc(C#N)n1-c1ccncc1 ZINC000225304219 388657957 /nfs/dbraw/zinc/65/79/57/388657957.db2.gz HPSKCJGOAKEFNR-UHFFFAOYSA-N 0 1 225.251 2.119 40 30 BEEBMN CN1CCC/C1=N\c1ccc([N+](=O)[O-])cc1 ZINC000101116084 173001246 /nfs/dbraw/zinc/00/12/46/173001246.db2.gz DRMVHXFUXPZWOI-VAWYXSNFSA-N 0 1 219.244 2.350 40 30 BEEBMN Cc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1 ZINC000016349848 178993793 /nfs/dbraw/zinc/99/37/93/178993793.db2.gz ZRJBUXQMNJKDBC-UHFFFAOYSA-N 0 1 210.236 2.222 40 30 BEEBMN O=C1Cc2ccccc2C([O-])=C1c1cnccn1 ZINC000104271139 188324530 /nfs/dbraw/zinc/32/45/30/188324530.db2.gz BXKMERAGUSGSFJ-UHFFFAOYSA-N 0 1 238.246 2.185 40 30 BEEBMN Oc1ccc2ccccc2c1C=Nc1nnc[nH]1 ZINC000006244009 183284102 /nfs/dbraw/zinc/28/41/02/183284102.db2.gz HCHVIHWGGJUZHW-VGOFMYFVSA-N 0 1 238.250 2.414 40 30 BEEBMN C=CCOCCN1Cc2ccccc2C1 ZINC000002486728 384571439 /nfs/dbraw/zinc/57/14/39/384571439.db2.gz JKBZOAZXKLNTPZ-UHFFFAOYSA-N 0 1 203.285 2.205 40 30 BEEBMN O/N=C1/CCC[C@@H]1N1CCc2ccccc2C1 ZINC000100986893 384661058 /nfs/dbraw/zinc/66/10/58/384661058.db2.gz ZLJJKRYIVGXILX-RHIYTYFCSA-N 0 1 230.311 2.427 40 30 BEEBMN CCN(/C=C\C(=O)c1ccccc1O)CC ZINC000101651638 384683405 /nfs/dbraw/zinc/68/34/05/384683405.db2.gz QXYMFGIARLJINM-KTKRTIGZSA-N 0 1 219.284 2.430 40 30 BEEBMN C=C1COCCN(Cc2ccccc2)C1 ZINC000091305231 386294521 /nfs/dbraw/zinc/29/45/21/386294521.db2.gz TXJMBZFBNOAKQY-UHFFFAOYSA-N 0 1 203.285 2.075 40 30 BEEBMN CCC1S/C(=N\N=C\c2ccccc2)NC1=O ZINC000005524493 171152802 /nfs/dbraw/zinc/15/28/02/171152802.db2.gz LMHJRBOGFRMGQG-XNFYSYIQSA-N 0 1 247.323 2.018 40 30 BEEBMN Cc1sc(NN=Cc2ccc(C)cc2)nc1O ZINC000036643824 178358280 /nfs/dbraw/zinc/35/82/80/178358280.db2.gz FXOJIDOCZGEJQC-NTUHNPAUSA-N 0 1 247.323 2.333 40 30 BEEBMN CCON=C(C)c1nc2ccccc2[nH]1 ZINC000017696304 187251902 /nfs/dbraw/zinc/25/19/02/187251902.db2.gz CXFBQUOXTHPZRM-RIYZIHGNSA-N 0 1 203.245 2.323 40 30 BEEBMN CC(=O)Oc1c(C)cc(Cl)cc1/C=N/O ZINC000216770492 188233156 /nfs/dbraw/zinc/23/31/56/188233156.db2.gz UKTCXGQMSYGWLD-LFYBBSHMSA-N 0 1 227.647 2.382 40 30 BEEBMN Oc1cccc(C=NNc2ccccn2)c1 ZINC000031667594 183288254 /nfs/dbraw/zinc/28/82/54/183288254.db2.gz MOSGOQDBMKABII-ZROIWOOFSA-N 0 1 213.240 2.233 40 30 BEEBMN C#CCn1c(C)nc(-c2cccc(F)c2)c1N ZINC000100761319 386777189 /nfs/dbraw/zinc/77/71/89/386777189.db2.gz RXYHGZJQHPDDBN-UHFFFAOYSA-N 0 1 229.258 2.213 40 30 BEEBMN C(=NN=c1[nH]c2ccccc2[nH]1)c1ccc[nH]1 ZINC000008725500 166229770 /nfs/dbraw/zinc/22/97/70/166229770.db2.gz STEGWXSTPVOYNY-RIYZIHGNSA-N 0 1 225.255 2.337 40 30 BEEBMN C=CCC[C@@](C)(O)C#CCN1CCCCC1 ZINC000002474315 166300560 /nfs/dbraw/zinc/30/05/60/166300560.db2.gz WNZDGIKWEQJLNU-CQSZACIVSA-N 0 1 221.344 2.193 40 30 BEEBMN Cc1[nH]oc(=O)c1N=Nc1ccccc1Cl ZINC000254524384 520900621 /nfs/dbraw/zinc/90/06/21/520900621.db2.gz OOTHTARUZHONSW-UHFFFAOYSA-N 0 1 237.646 2.041 40 30 BEEBMN CCC(CC)=N/N=C1\NC(=O)C(CC)S1 ZINC000009189494 168332312 /nfs/dbraw/zinc/33/23/12/168332312.db2.gz FIFJMBOIJMYSBM-QMMMGPOBSA-N 0 1 227.333 2.160 40 30 BEEBMN CCc1n[nH]c(=S)n1N=Cc1ccccc1O ZINC000005410298 136215010 /nfs/dbraw/zinc/21/50/10/136215010.db2.gz KZYYFMUNWRAMOV-KPKJPENVSA-N 0 1 248.311 2.091 40 30 BEEBMN C/C(=N/O)c1ccc(Br)cc1O ZINC000100190143 187361713 /nfs/dbraw/zinc/36/17/13/187361713.db2.gz NWRUTNXANKUWOG-YHYXMXQVSA-N 0 1 230.061 2.353 40 30 BEEBMN CCc1n[nH]c(=S)n1N=Cc1cccs1 ZINC000005410350 348830182 /nfs/dbraw/zinc/83/01/82/348830182.db2.gz GPZVSADKMICNBK-UXBLZVDNSA-N 0 1 238.341 2.447 40 30 BEEBMN N#Cc1c[nH]c2ccc(OC(F)F)cc2c1=O ZINC000019502572 188353710 /nfs/dbraw/zinc/35/37/10/188353710.db2.gz DFBRRKBZVSCYEN-UHFFFAOYSA-N 0 1 236.177 2.001 40 30 BEEBMN C=CC[NH2+]Cc1cc(Br)ccc1[O-] ZINC000067799126 383907000 /nfs/dbraw/zinc/90/70/00/383907000.db2.gz VSBFEMJDQIHQJY-UHFFFAOYSA-N 0 1 242.116 2.430 40 30 BEEBMN CC(=O)c1cccc(N=C2NC(=O)C(C)S2)c1 ZINC000007277319 384175326 /nfs/dbraw/zinc/17/53/26/384175326.db2.gz LJQBNKQCSJSWCL-QMMMGPOBSA-N 0 1 248.307 2.128 40 30 BEEBMN O/N=C/c1cccc(OC(F)(F)F)c1 ZINC000002518617 388840793 /nfs/dbraw/zinc/84/07/93/388840793.db2.gz WTEIBXWRMZEGIK-LFYBBSHMSA-N 0 1 205.135 2.393 40 30 BEEBMN O=C(/C=C/c1ccccn1)c1ccc(O)cc1O ZINC000027519999 1170201137 /nfs/dbraw/zinc/20/11/37/1170201137.db2.gz JWNCPYLEXSREPQ-QPJJXVBHSA-N 0 1 241.246 2.389 40 30 BEEBMN CC(=O)/C(=C\c1ccccc1)C(=O)CCN(C)C ZINC000005461093 187248193 /nfs/dbraw/zinc/24/81/93/187248193.db2.gz GYFCFYWBNIIUGT-SDNWHVSQSA-N 0 1 245.322 2.180 40 30 BEEBMN N#Cc1cc(F)c(Br)cc1O ZINC000148858459 181086675 /nfs/dbraw/zinc/08/66/75/181086675.db2.gz XBBNMZLXTQRDQA-UHFFFAOYSA-N 0 1 216.009 2.165 40 30 BEEBMN C#CCn1c(C)nc(-c2ccccc2)c1N ZINC000100761221 386778426 /nfs/dbraw/zinc/77/84/26/386778426.db2.gz JKWCUGPJXBEUMO-UHFFFAOYSA-N 0 1 211.268 2.074 40 30 BEEBMN O=[N+]([O-])c1cc(Br)cc(/C=N\O)c1 ZINC000216775609 386800837 /nfs/dbraw/zinc/80/08/37/386800837.db2.gz XODOQHQHLTUUFV-WTKPLQERSA-N 0 1 245.032 2.165 40 30 BEEBMN COc1cc(Br)c(O)c(C#N)c1 ZINC000115278211 388693727 /nfs/dbraw/zinc/69/37/27/388693727.db2.gz NLWUBVIXTNMGIG-UHFFFAOYSA-N 0 1 228.045 2.035 40 30 BEEBMN CCN(CC)c1ccc(C=Nc2nnc[nH]2)cc1 ZINC000254876002 388865607 /nfs/dbraw/zinc/86/56/07/388865607.db2.gz NMKUJGAIGWRDRQ-UHFFFAOYSA-N 0 1 243.314 2.402 40 30 BEEBMN CC[NH+](CC)c1ccc(C=Nc2nnc[n-]2)cc1 ZINC000254876002 388865609 /nfs/dbraw/zinc/86/56/09/388865609.db2.gz NMKUJGAIGWRDRQ-UHFFFAOYSA-N 0 1 243.314 2.402 40 30 BEEBMN Clc1ccccc1C=Nc1nnc[nH]1 ZINC000254307143 397987670 /nfs/dbraw/zinc/98/76/70/397987670.db2.gz DTIGEYZYHKOAJM-UHFFFAOYSA-N 0 1 206.636 2.209 40 30 BEEBMN N#CCC(=O)c1ncc(Cl)cc1Cl ZINC000228944186 526443186 /nfs/dbraw/zinc/44/31/86/526443186.db2.gz FIMFELNNLBAQRJ-UHFFFAOYSA-N 0 1 215.039 2.485 40 30 BEEBMN Cc1cc([N+](=O)[O-])cc(C)c1/N=C/N(C)C ZINC000017721888 178270087 /nfs/dbraw/zinc/27/00/87/178270087.db2.gz KJIAUVGPUYMXOQ-KPKJPENVSA-N 0 1 221.260 2.433 40 30 BEEBMN CC(=O)/C(=C/c1ccccc1)C(=O)CCN(C)C ZINC000001579756 342703990 /nfs/dbraw/zinc/70/39/90/342703990.db2.gz GYFCFYWBNIIUGT-KAMYIIQDSA-N 0 1 245.322 2.180 40 30 BEEBMN N#Cc1c(O)cc(C(F)(F)F)cc1F ZINC000097447214 187289533 /nfs/dbraw/zinc/28/95/33/187289533.db2.gz GAEWZBJUHIBWLN-UHFFFAOYSA-N 0 1 205.110 2.422 40 30 BEEBMN C=CCN(CC=C)Cc1ccccc1N ZINC000040638303 166337370 /nfs/dbraw/zinc/33/73/70/166337370.db2.gz OSIXRVSIAIFTLF-UHFFFAOYSA-N 0 1 202.301 2.443 40 30 BEEBMN C=CCN(CN(CC)CC)CN(CC)CC ZINC000019319188 166344591 /nfs/dbraw/zinc/34/45/91/166344591.db2.gz CAFYZRAFDFVQFY-UHFFFAOYSA-N 0 1 227.396 2.073 40 30 BEEBMN C=CCN(CC=C)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016138289 136275165 /nfs/dbraw/zinc/27/51/65/136275165.db2.gz AVOUBLQEFNBENC-SRLDTDKHSA-N 0 1 220.316 2.289 40 30 BEEBMN CCC1S/C(=N/N=C2CCCCC2)NC1=O ZINC000005954094 346633715 /nfs/dbraw/zinc/63/37/15/346633715.db2.gz QANRNXYSIHNUJC-VIFPVBQESA-N 0 1 239.344 2.304 40 30 BEEBMN C#CCOc1ccc(Cl)cc1/C=N\O ZINC000100250114 191062547 /nfs/dbraw/zinc/06/25/47/191062547.db2.gz YYSACDVOGXGWEO-GHXNOFRVSA-N 0 1 209.632 2.160 40 30 BEEBMN N#CCc1nc2ccc(Br)cc2[nH]1 ZINC000071743186 181049550 /nfs/dbraw/zinc/04/95/50/181049550.db2.gz CRNQTGBLKPDUFB-UHFFFAOYSA-N 0 1 236.072 2.391 40 30 BEEBMN CC(=O)c1cccc(N=C2NC(=O)C(C)S2)c1 ZINC000007276999 384176983 /nfs/dbraw/zinc/17/69/83/384176983.db2.gz LJQBNKQCSJSWCL-MRVPVSSYSA-N 0 1 248.307 2.128 40 30 BEEBMN O/N=C1\CC2(CCOCC2)Oc2ccccc21 ZINC000019374530 384518990 /nfs/dbraw/zinc/51/89/90/384518990.db2.gz PIVUAIYWWMSXAR-SDNWHVSQSA-N 0 1 233.267 2.197 40 30 BEEBMN CCN(CC)c1ccc(C=Nc2nnc[nH]2)cc1 ZINC000100189373 384622128 /nfs/dbraw/zinc/62/21/28/384622128.db2.gz NMKUJGAIGWRDRQ-NTEUORMPSA-N 0 1 243.314 2.402 40 30 BEEBMN CC[NH+](CC)c1ccc(C=Nc2nnc[n-]2)cc1 ZINC000100189373 384622140 /nfs/dbraw/zinc/62/21/40/384622140.db2.gz NMKUJGAIGWRDRQ-NTEUORMPSA-N 0 1 243.314 2.402 40 30 BEEBMN c1ccc(N=NC2CN3CCC2CC3)cc1 ZINC000058961048 385036768 /nfs/dbraw/zinc/03/67/68/385036768.db2.gz FBTYPHAXHWIKFN-FYWRMAATSA-N 0 1 215.300 2.180 40 30 BEEBMN C#CCOC(=O)c1cc(Cl)cc2[nH]cnc21 ZINC000073633949 166195131 /nfs/dbraw/zinc/19/51/31/166195131.db2.gz IKTONGZQTQPCJH-UHFFFAOYSA-N 0 1 234.642 2.006 40 30 BEEBMN CCCCCCCCC(=O)N1CCNCC1 ZINC000100414157 519970341 /nfs/dbraw/zinc/97/03/41/519970341.db2.gz YTBUHNJZYYUMOW-UHFFFAOYSA-N 0 1 226.364 2.169 40 30 BEEBMN Cc1cc([N+](=O)[O-])cc(C)c1/N=C\N(C)C ZINC000104077049 178269640 /nfs/dbraw/zinc/26/96/40/178269640.db2.gz KJIAUVGPUYMXOQ-GHXNOFRVSA-N 0 1 221.260 2.433 40 30 BEEBMN Clc1ccccc1C=Nc1nnc[nH]1 ZINC000016449094 342911033 /nfs/dbraw/zinc/91/10/33/342911033.db2.gz DTIGEYZYHKOAJM-WZUFQYTHSA-N 0 1 206.636 2.209 40 30 BEEBMN CC(C)CC=CC(O)=CC(=O)OC(C)C ZINC000031688732 190984055 /nfs/dbraw/zinc/98/40/55/190984055.db2.gz XWQHVQXTZJHLQT-ALCCZGGFSA-N 0 1 212.289 2.500 40 30 BEEBMN C(=NNc1ccccn1)c1ccc2c(c1)OCO2 ZINC000031667579 188110864 /nfs/dbraw/zinc/11/08/64/188110864.db2.gz JGOKTUVPDMRZOW-NVNXTCNLSA-N 0 1 241.250 2.256 40 30 BEEBMN COc1ccc(O)c(CN=Nc2ccccn2)c1 ZINC000004181853 188222848 /nfs/dbraw/zinc/22/28/48/188222848.db2.gz RLGKTXSVMLLUMB-OQLLNIDSSA-N 0 1 243.266 2.242 40 30 BEEBMN CCN(CC)COCC#Cc1ccccc1 ZINC000034888814 356703620 /nfs/dbraw/zinc/70/36/20/356703620.db2.gz UBNLTPHIPGOIMQ-UHFFFAOYSA-N 0 1 217.312 2.354 40 30 BEEBMN N#Cc1c[nH]c2cc(Cl)ccc2c1=O ZINC000032151698 372153044 /nfs/dbraw/zinc/15/30/44/372153044.db2.gz AWSDUPVFXCHALA-UHFFFAOYSA-N 0 1 204.616 2.465 40 30 BEEBMN C/C=C/C(=O)c1c(O)cc(OC)cc1OC ZINC000014817799 388583866 /nfs/dbraw/zinc/58/38/66/388583866.db2.gz ZKVIBKWHKHBWPT-SNAWJCMRSA-N 0 1 222.240 2.168 40 30 biogenic,in-vitro BEEBMN CCC1S/C(=N\N=C\c2ccccc2)NC1=O ZINC000006271546 171684458 /nfs/dbraw/zinc/68/44/58/171684458.db2.gz LMHJRBOGFRMGQG-SEEODLKFSA-N 0 1 247.323 2.018 40 30 BEEBMN ON=Cc1ccc(Br)cc1F ZINC000252369924 527643890 /nfs/dbraw/zinc/64/38/90/527643890.db2.gz DHBUKMPUUDCJTH-UHFFFAOYSA-N 0 1 218.025 2.396 40 30 BEEBMN CCc1ccc(/N=C2/NC(=O)C(C)S2)cc1 ZINC000006871001 342785335 /nfs/dbraw/zinc/78/53/35/342785335.db2.gz VPUIDGZVFFNASM-QMMMGPOBSA-N 0 1 234.324 2.488 40 30 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