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)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000028461321 202171218 /nfs/dbraw/zinc/17/12/18/202171218.db2.gz FYGFCQLVSPTQEJ-UHFFFAOYSA-N 0 3 332.403 3.165 50 10 biogenic EGCAHN Oc1cc2c(cc1[C@H](c1ccc3c(c1)OCO3)N1CCCC1)OCO2 ZINC000000044742 201426998 /nfs/dbraw/zinc/42/69/98/201426998.db2.gz NVESCVKOTAWAFE-IBGZPJMESA-N 0 3 341.363 3.035 50 10 biogenic EGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2Cl)N(C)C)cc1 ZINC000005097665 452836019 /nfs/dbraw/zinc/83/60/19/452836019.db2.gz UIXTYABQKFINLH-GOSISDBHSA-N 0 3 345.874 3.439 50 10 EGCAHN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3)N3CCCC3)ccc21 ZINC000008963381 453237053 /nfs/dbraw/zinc/23/70/53/453237053.db2.gz PUOQYLCKVNYDPY-OAQYLSRUSA-N 0 3 349.478 3.246 50 10 EGCAHN COc1cccc(C[NH2+][C@@H]2CCCN(Cc3ccccc3F)C2)c1[O-] ZINC000020992332 202059999 /nfs/dbraw/zinc/05/99/99/202059999.db2.gz JNPWRXKHMZVBTD-QGZVFWFLSA-N 0 3 344.430 3.294 50 10 EGCAHN COc1ccc(O)c(CN2CCN(c3cc(C)ccc3C)CC2)c1 ZINC000053201303 132186604 /nfs/dbraw/zinc/18/66/04/132186604.db2.gz DKVXRKYPHXFNPB-UHFFFAOYSA-N 0 3 326.440 3.340 50 10 EGCAHN CCOc1cc2c(cc1OCC)[C@@H](c1cc(OC)ccc1O)NCC2 ZINC000000034501 452494430 /nfs/dbraw/zinc/49/44/30/452494430.db2.gz DNDFOJCKNVHLPI-FQEVSTJZSA-N 0 3 343.423 3.433 50 10 biogenic EGCAHN COc1cccc([C@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCC2)c1O ZINC000005275073 452855001 /nfs/dbraw/zinc/85/50/01/452855001.db2.gz NLLNFZUAVSJIDB-GOSISDBHSA-N 0 3 343.379 3.020 50 10 EGCAHN O=C(NC1CCCCCC1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000022241665 1291210806 /nfs/dbraw/zinc/21/08/06/1291210806.db2.gz JSVQEVYOPRIPQG-UHFFFAOYSA-N 0 3 330.472 3.443 50 10 EGCAHN CCOCc1cc(CN[C@H]2COc3ccccc3C2)ccc1OC ZINC000019730755 202017471 /nfs/dbraw/zinc/01/74/71/202017471.db2.gz MZDAFRGLCXOUIV-GOSISDBHSA-N 0 3 327.424 3.325 50 10 EGCAHN COc1ccc(CNCc2cc(OC)c(OC)c(OC)c2)cc1C ZINC000005540914 452882524 /nfs/dbraw/zinc/88/25/24/452882524.db2.gz VZGCRQKKMFHFBQ-UHFFFAOYSA-N 0 3 331.412 3.319 50 10 EGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097787 452836532 /nfs/dbraw/zinc/83/65/32/452836532.db2.gz RTEDNAIJCVBVPR-GOSISDBHSA-N 0 3 345.874 3.439 50 10 EGCAHN CN1CCc2cc([C@H](CNC(=O)C3CCCC3)N3CCCC3)ccc21 ZINC000008963272 453237776 /nfs/dbraw/zinc/23/77/76/453237776.db2.gz FYYAWGLTSCPWFX-FQEVSTJZSA-N 0 3 341.499 3.122 50 10 EGCAHN CC(C)CN1CC[N@H+](Cc2c([O-])ccc3ccccc32)C[C@@H]1CCO ZINC000019840141 202022853 /nfs/dbraw/zinc/02/28/53/202022853.db2.gz OIUYYQRQQOUOLG-SFHVURJKSA-N 0 3 342.483 3.070 50 10 EGCAHN CC(C)CN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)C[C@@H]1CCO ZINC000019840141 202022854 /nfs/dbraw/zinc/02/28/54/202022854.db2.gz OIUYYQRQQOUOLG-SFHVURJKSA-N 0 3 342.483 3.070 50 10 EGCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@](CO)(Cc2ccc(F)cc2)C1 ZINC000019745464 1291192984 /nfs/dbraw/zinc/19/29/84/1291192984.db2.gz JOKQGLRNCWBTIA-HXUWFJFHSA-N 0 3 329.415 3.349 50 10 EGCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@](CO)(Cc2ccc(F)cc2)C1 ZINC000019745464 1291192990 /nfs/dbraw/zinc/19/29/90/1291192990.db2.gz JOKQGLRNCWBTIA-HXUWFJFHSA-N 0 3 329.415 3.349 50 10 EGCAHN Cc1cccc(NC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097885 452836402 /nfs/dbraw/zinc/83/64/02/452836402.db2.gz YOHOOUFGHMYWKJ-IBGZPJMESA-N 0 3 340.471 3.485 50 10 EGCAHN CCOc1ccccc1OCCN(C)Cc1c(O)cccc1OC ZINC000055042056 214266912 /nfs/dbraw/zinc/26/69/12/214266912.db2.gz DWESSCQEYLVSBH-UHFFFAOYSA-N 0 3 331.412 3.310 50 10 EGCAHN C[C@@H](NC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1)c1ccccc1 ZINC000004599675 210230054 /nfs/dbraw/zinc/23/00/54/210230054.db2.gz YGBNFDSTUQSHQM-MRXNPFEDSA-N 0 3 338.451 3.482 50 10 EGCAHN CN(C)c1ccc([C@@H](CNC(=O)CCc2ccccc2)N(C)C)cc1 ZINC000005097740 210389976 /nfs/dbraw/zinc/38/99/76/210389976.db2.gz KTZHIIYRAKTQQG-HXUWFJFHSA-N 0 3 339.483 3.104 50 10 EGCAHN CCOc1cc2c(cc1OCC)[C@H](c1cccc(OC)c1O)NCC2 ZINC000000034588 279949844 /nfs/dbraw/zinc/94/98/44/279949844.db2.gz YLSVTPWSJHSAGE-IBGZPJMESA-N 0 3 343.423 3.433 50 10 biogenic,in-vitro EGCAHN CCOc1cc2c(cc1OCC)[C@@H](c1c(O)cccc1OC)NCC2 ZINC000000034593 452493343 /nfs/dbraw/zinc/49/33/43/452493343.db2.gz STBWVSJNJBTCRE-FQEVSTJZSA-N 0 3 343.423 3.433 50 10 biogenic EGCAHN COc1ccc(N[C@H]2CCC[N@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000012304415 211339948 /nfs/dbraw/zinc/33/99/48/211339948.db2.gz UOTSGWCBJIWXAS-INIZCTEOSA-N 0 3 342.439 3.486 50 10 EGCAHN COc1ccc(N[C@H]2CCC[N@@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000012304415 211339956 /nfs/dbraw/zinc/33/99/56/211339956.db2.gz UOTSGWCBJIWXAS-INIZCTEOSA-N 0 3 342.439 3.486 50 10 EGCAHN COc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1 ZINC000016663122 453617899 /nfs/dbraw/zinc/61/78/99/453617899.db2.gz UVAJLKAIXYYBTG-UHFFFAOYSA-N 0 3 332.831 3.376 50 10 EGCAHN CN(C)c1ccc([C@H](CNC(=O)Nc2cccs2)N(C)C)cc1 ZINC000022418282 212297123 /nfs/dbraw/zinc/29/71/23/212297123.db2.gz GMAYCBHBLBTBDH-HNNXBMFYSA-N 0 3 332.473 3.239 50 10 EGCAHN COc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1O ZINC000055292164 132194818 /nfs/dbraw/zinc/19/48/18/132194818.db2.gz NADZVEJGXVKJBX-UHFFFAOYSA-N 0 3 332.831 3.376 50 10 EGCAHN COc1ccc(N2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000055542970 132195773 /nfs/dbraw/zinc/19/57/73/132195773.db2.gz ZXPBMJCGXPXKNL-UHFFFAOYSA-N 0 3 325.456 3.083 50 10 EGCAHN CCN(CC)c1ccc(CN2CCC(C(=O)NC(C)C)CC2)cc1 ZINC000004676079 210244979 /nfs/dbraw/zinc/24/49/79/210244979.db2.gz NNXLFUHXCVMIAA-UHFFFAOYSA-N 0 3 331.504 3.269 50 10 EGCAHN CCCc1nc(C)cc(N2CCN(Cc3cc(C)ccc3O)CC2)n1 ZINC000065488307 454576280 /nfs/dbraw/zinc/57/62/80/454576280.db2.gz SUBLQEHBKXSLNK-UHFFFAOYSA-N 0 3 340.471 3.074 50 10 EGCAHN CCOCc1cc(CN[C@@H]2COc3ccccc3C2)ccc1OC ZINC000019730753 212058124 /nfs/dbraw/zinc/05/81/24/212058124.db2.gz MZDAFRGLCXOUIV-SFHVURJKSA-N 0 3 327.424 3.325 50 10 EGCAHN Cc1ccccc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097664 210387930 /nfs/dbraw/zinc/38/79/30/210387930.db2.gz QNQXTQZRFNDLQN-LJQANCHMSA-N 0 3 325.456 3.094 50 10 EGCAHN COc1ccc(N2CCN([C@H]3CCCN(CC=C(C)C)C3)CC2)cc1 ZINC000020536067 453666579 /nfs/dbraw/zinc/66/65/79/453666579.db2.gz JYRAEADDLDSQDW-FQEVSTJZSA-N 0 3 343.515 3.248 50 10 EGCAHN c1nn(-c2ccccn2)c2c1[C@H](NCc1ccc3c(c1)CCO3)CCC2 ZINC000012318448 275077774 /nfs/dbraw/zinc/07/77/74/275077774.db2.gz OZFCMZHUJWKYJA-GOSISDBHSA-N 0 3 346.434 3.369 50 10 EGCAHN CCc1csc(CNC2CCN(c3ccc4c(c3)OCO4)CC2)n1 ZINC000823542483 1320186271 /nfs/dbraw/zinc/18/62/71/1320186271.db2.gz HJUWZHGZVPBHML-UHFFFAOYSA-N 0 3 345.468 3.193 50 10 EGCAHN COc1ccc([O-])c(C[NH+]2CCC(CO)(Cc3ccccc3)CC2)c1 ZINC000012703278 453392738 /nfs/dbraw/zinc/39/27/38/453392738.db2.gz ZLFSGFMCPDZQLC-UHFFFAOYSA-N 0 3 341.451 3.218 50 10 EGCAHN [O-]c1ccccc1C[N@H+]1CCC[C@](CO)(Cc2ccc(F)cc2)C1 ZINC000019745466 1291193259 /nfs/dbraw/zinc/19/32/59/1291193259.db2.gz JOKQGLRNCWBTIA-FQEVSTJZSA-N 0 3 329.415 3.349 50 10 EGCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@](CO)(Cc2ccc(F)cc2)C1 ZINC000019745466 1291193261 /nfs/dbraw/zinc/19/32/61/1291193261.db2.gz JOKQGLRNCWBTIA-FQEVSTJZSA-N 0 3 329.415 3.349 50 10 EGCAHN CCOc1cccc(C[N@@H+](Cc2ccccc2)C[C@@H](C)CO)c1[O-] ZINC000055182785 214284152 /nfs/dbraw/zinc/28/41/52/214284152.db2.gz BEDGNMVTUWKYJS-MRXNPFEDSA-N 0 3 329.440 3.422 50 10 EGCAHN CCOc1cccc(C[N@H+](Cc2ccccc2)C[C@@H](C)CO)c1[O-] ZINC000055182785 214284155 /nfs/dbraw/zinc/28/41/55/214284155.db2.gz BEDGNMVTUWKYJS-MRXNPFEDSA-N 0 3 329.440 3.422 50 10 EGCAHN CN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010213897 277036299 /nfs/dbraw/zinc/03/62/99/277036299.db2.gz MTSXDFSNLZCSJN-SFHVURJKSA-N 0 3 349.434 3.358 50 10 EGCAHN CN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000000299316 452557015 /nfs/dbraw/zinc/55/70/15/452557015.db2.gz MCGVPIBAWMASDR-UHFFFAOYSA-N 0 3 338.451 3.263 50 10 EGCAHN Cc1nc(Cn2ccnc2-c2ccc([O-])c(C[NH+](C)C)c2)sc1C ZINC000071752564 454214370 /nfs/dbraw/zinc/21/43/70/454214370.db2.gz PLDVAGDYJMEYNB-UHFFFAOYSA-N 0 3 342.468 3.439 50 10 EGCAHN CCOC(=O)C1CC[NH+](Cc2cc(-c3cccnc3)ccc2[O-])CC1 ZINC000011787796 1291128062 /nfs/dbraw/zinc/12/80/62/1291128062.db2.gz KZZOXOXBDDBVDB-UHFFFAOYSA-N 0 3 340.423 3.229 50 10 EGCAHN Cc1cccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097778 210390350 /nfs/dbraw/zinc/39/03/50/210390350.db2.gz QEKSLESZMKODPP-HXUWFJFHSA-N 0 3 339.483 3.023 50 10 EGCAHN Cc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097825 210390237 /nfs/dbraw/zinc/39/02/37/210390237.db2.gz GMPWZZFHPQVAQY-IBGZPJMESA-N 0 3 325.456 3.094 50 10 EGCAHN COc1ccc(N2CCC(N[C@@H](c3nccn3C)C(C)C)CC2)cc1 ZINC000067675985 453955216 /nfs/dbraw/zinc/95/52/16/453955216.db2.gz WMUYJAOADXYIIY-LJQANCHMSA-N 0 3 342.487 3.384 50 10 EGCAHN CN1CCc2cc([C@H](CNC(=O)c3ccccc3)N3CCCC3)ccc21 ZINC000008963382 211024005 /nfs/dbraw/zinc/02/40/05/211024005.db2.gz PUOQYLCKVNYDPY-NRFANRHFSA-N 0 3 349.478 3.246 50 10 EGCAHN COc1ccc(N2CCN([C@@H]3CCCN(CC=C(C)C)C3)CC2)cc1 ZINC000020536065 453666417 /nfs/dbraw/zinc/66/64/17/453666417.db2.gz JYRAEADDLDSQDW-HXUWFJFHSA-N 0 3 343.515 3.248 50 10 EGCAHN COc1ccc(N[C@@H]2CCC[N@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000012304414 211340455 /nfs/dbraw/zinc/34/04/55/211340455.db2.gz UOTSGWCBJIWXAS-MRXNPFEDSA-N 0 3 342.439 3.486 50 10 EGCAHN COc1ccc(N[C@@H]2CCC[N@@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000012304414 211340461 /nfs/dbraw/zinc/34/04/61/211340461.db2.gz UOTSGWCBJIWXAS-MRXNPFEDSA-N 0 3 342.439 3.486 50 10 EGCAHN Cc1cccc(NC(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097886 210389548 /nfs/dbraw/zinc/38/95/48/210389548.db2.gz YOHOOUFGHMYWKJ-LJQANCHMSA-N 0 3 340.471 3.485 50 10 EGCAHN COc1cccc(CN2CCCOc3c(cccc3OC)C2)c1O ZINC000065394472 278010305 /nfs/dbraw/zinc/01/03/05/278010305.db2.gz FTHJFWFNODBZMZ-UHFFFAOYSA-N 0 3 329.396 3.194 50 10 EGCAHN COc1cccc([C@@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCC2)c1O ZINC000005275072 452854206 /nfs/dbraw/zinc/85/42/06/452854206.db2.gz NLLNFZUAVSJIDB-SFHVURJKSA-N 0 3 343.379 3.020 50 10 EGCAHN CN(C)c1ccc([C@@H](CNC(=O)Nc2cccs2)N(C)C)cc1 ZINC000022418284 212297038 /nfs/dbraw/zinc/29/70/38/212297038.db2.gz GMAYCBHBLBTBDH-OAHLLOKOSA-N 0 3 332.473 3.239 50 10 EGCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 ZINC000019839585 212073751 /nfs/dbraw/zinc/07/37/51/212073751.db2.gz XYWWORVLTJKCJU-HXUWFJFHSA-N 0 3 347.405 3.488 50 10 EGCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 ZINC000019839585 212073753 /nfs/dbraw/zinc/07/37/53/212073753.db2.gz XYWWORVLTJKCJU-HXUWFJFHSA-N 0 3 347.405 3.488 50 10 EGCAHN CN(C)c1ccc([C@H](CNC(=O)CCc2ccccc2)N(C)C)cc1 ZINC000005097741 210390522 /nfs/dbraw/zinc/39/05/22/210390522.db2.gz KTZHIIYRAKTQQG-FQEVSTJZSA-N 0 3 339.483 3.104 50 10 EGCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097788 210390199 /nfs/dbraw/zinc/39/01/99/210390199.db2.gz RTEDNAIJCVBVPR-SFHVURJKSA-N 0 3 345.874 3.439 50 10 EGCAHN Cc1ccccc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097663 210387832 /nfs/dbraw/zinc/38/78/32/210387832.db2.gz QNQXTQZRFNDLQN-IBGZPJMESA-N 0 3 325.456 3.094 50 10 EGCAHN c1nn(-c2ccccn2)c2c1[C@@H](NCc1ccc3c(c1)CCO3)CCC2 ZINC000012318449 453354646 /nfs/dbraw/zinc/35/46/46/453354646.db2.gz OZFCMZHUJWKYJA-SFHVURJKSA-N 0 3 346.434 3.369 50 10 EGCAHN COCc1cc(CNCc2ccccc2-n2ccnc2)ccc1OC ZINC000952978584 1334629219 /nfs/dbraw/zinc/62/92/19/1334629219.db2.gz AXXORCLORYUGHW-UHFFFAOYSA-N 0 3 337.423 3.317 50 10 EGCAHN COc1cccc(CN2CCN(c3cccc(C)c3C)CC2)c1O ZINC000057534910 132200803 /nfs/dbraw/zinc/20/08/03/132200803.db2.gz BSIZNKJCESUYAC-UHFFFAOYSA-N 0 3 326.440 3.340 50 10 EGCAHN CC(C)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137884 453243739 /nfs/dbraw/zinc/24/37/39/453243739.db2.gz XXMBNZFZOSPJNZ-HXUWFJFHSA-N 0 3 343.515 3.368 50 10 EGCAHN CCOc1cccc(C[N@@H+](Cc2ccccc2)C[C@H](C)CO)c1[O-] ZINC000055182786 453968054 /nfs/dbraw/zinc/96/80/54/453968054.db2.gz BEDGNMVTUWKYJS-INIZCTEOSA-N 0 3 329.440 3.422 50 10 EGCAHN CCOc1cccc(C[N@H+](Cc2ccccc2)C[C@H](C)CO)c1[O-] ZINC000055182786 453968055 /nfs/dbraw/zinc/96/80/55/453968055.db2.gz BEDGNMVTUWKYJS-INIZCTEOSA-N 0 3 329.440 3.422 50 10 EGCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[NH2+]C[C@@H]1CCCO1 ZINC000299788615 456781070 /nfs/dbraw/zinc/78/10/70/456781070.db2.gz VSHVAMYFJMJSFZ-INIZCTEOSA-N 0 3 327.380 3.057 50 10 EGCAHN CN(C)c1ccc([C@@H](CNC(=O)Nc2ccc(F)cc2)N(C)C)cc1 ZINC000022418276 212297248 /nfs/dbraw/zinc/29/72/48/212297248.db2.gz APRBIINGNYNFLZ-GOSISDBHSA-N 0 3 344.434 3.316 50 10 EGCAHN COc1cccc(CN2CCN(c3cc(C)ccc3C)CC2)c1O ZINC000055292206 132195011 /nfs/dbraw/zinc/19/50/11/132195011.db2.gz GNYVCOXHVBTUDK-UHFFFAOYSA-N 0 3 326.440 3.340 50 10 EGCAHN CN(C)c1ccc([C@@H](CNC(=O)c2c(F)cccc2F)N(C)C)cc1 ZINC000005097706 452835764 /nfs/dbraw/zinc/83/57/64/452835764.db2.gz VBZDMCFBHZCPCS-QGZVFWFLSA-N 0 3 347.409 3.064 50 10 EGCAHN CCOC(=O)[C@@H]1CCC[N@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000299786243 456780616 /nfs/dbraw/zinc/78/06/16/456780616.db2.gz SCDQPSNUGRMHEV-QGZVFWFLSA-N 0 3 340.423 3.229 50 10 EGCAHN CCOC(=O)[C@@H]1CCC[N@@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000299786243 456780619 /nfs/dbraw/zinc/78/06/19/456780619.db2.gz SCDQPSNUGRMHEV-QGZVFWFLSA-N 0 3 340.423 3.229 50 10 EGCAHN Nc1ccc(CCN2CCN(c3nsc4ccccc43)CC2)cc1 ZINC000044126988 546542326 /nfs/dbraw/zinc/54/23/26/546542326.db2.gz RPAPXEDQFIMNLB-UHFFFAOYSA-N 0 3 338.480 3.243 50 10 EGCAHN CN(C)c1ccc([C@H](CNC(=O)Nc2ccc(F)cc2)N(C)C)cc1 ZINC000022418274 212296528 /nfs/dbraw/zinc/29/65/28/212296528.db2.gz APRBIINGNYNFLZ-SFHVURJKSA-N 0 3 344.434 3.316 50 10 EGCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH2+]C[C@H]3CCCO3)c2)c1 ZINC000299768348 258082727 /nfs/dbraw/zinc/08/27/27/258082727.db2.gz UCBUXQLVJFLZDC-QGZVFWFLSA-N 0 3 343.423 3.345 50 10 EGCAHN COc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c1 ZINC000055292051 132194913 /nfs/dbraw/zinc/19/49/13/132194913.db2.gz UTPSIPRNMRTGSG-UHFFFAOYSA-N 0 3 332.831 3.376 50 10 EGCAHN CC[C@@H](CO)[N@H+](Cc1ccccc1C)Cc1c([O-])cccc1OC ZINC000063833337 454453584 /nfs/dbraw/zinc/45/35/84/454453584.db2.gz VNELUZLLALUZOO-KRWDZBQOSA-N 0 3 329.440 3.482 50 10 EGCAHN CC[C@@H](CO)[N@@H+](Cc1ccccc1C)Cc1c([O-])cccc1OC ZINC000063833337 454453591 /nfs/dbraw/zinc/45/35/91/454453591.db2.gz VNELUZLLALUZOO-KRWDZBQOSA-N 0 3 329.440 3.482 50 10 EGCAHN Oc1ccccc1CN1CCN(c2cc(-c3ccccc3)[nH]n2)CC1 ZINC000049421021 454548628 /nfs/dbraw/zinc/54/86/28/454548628.db2.gz RJMPUHWPGAYIGY-UHFFFAOYSA-N 0 3 334.423 3.105 50 10 EGCAHN CCOC(=O)[C@H]1CCC[N@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000299786235 456779997 /nfs/dbraw/zinc/77/99/97/456779997.db2.gz SCDQPSNUGRMHEV-KRWDZBQOSA-N 0 3 340.423 3.229 50 10 EGCAHN CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc(-c3cccnc3)ccc2[O-])C1 ZINC000299786235 456780004 /nfs/dbraw/zinc/78/00/04/456780004.db2.gz SCDQPSNUGRMHEV-KRWDZBQOSA-N 0 3 340.423 3.229 50 10 EGCAHN [O-]c1ccc(Br)cc1CN1CC[NH+](C2CCCC2)CC1 ZINC000019362242 212021293 /nfs/dbraw/zinc/02/12/93/212021293.db2.gz YULOTOQYRFNNBE-UHFFFAOYSA-N 0 3 339.277 3.215 50 10 EGCAHN CC[C@@H](NC1CCN(c2ccc(OC)cc2)CC1)c1ncnn1CC ZINC000534644793 459342071 /nfs/dbraw/zinc/34/20/71/459342071.db2.gz HUJKUBCWNGSCDB-GOSISDBHSA-N 0 3 343.475 3.016 50 10 EGCAHN CCOc1cccc(CN2CCN(Cc3ccccc3)CC2)c1O ZINC000019633073 212052754 /nfs/dbraw/zinc/05/27/54/212052754.db2.gz YVWMMPJEUFYCBE-UHFFFAOYSA-N 0 3 326.440 3.109 50 10 EGCAHN CCOc1cccc(CN2CCN(c3ccc(F)cc3)CC2)c1O ZINC000023281771 453708014 /nfs/dbraw/zinc/70/80/14/453708014.db2.gz ADRVFGDOTFNKRX-UHFFFAOYSA-N 0 3 330.403 3.252 50 10 EGCAHN [O-]c1ccccc1C[NH+]1CCC(n2cc(Cc3ccccc3)nn2)CC1 ZINC000023338189 212369551 /nfs/dbraw/zinc/36/95/51/212369551.db2.gz XIRQWFKROUPDKB-UHFFFAOYSA-N 0 3 348.450 3.412 50 10 EGCAHN CC(C)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137881 453244226 /nfs/dbraw/zinc/24/42/26/453244226.db2.gz XXMBNZFZOSPJNZ-FQEVSTJZSA-N 0 3 343.515 3.368 50 10 EGCAHN COc1ccc(N2CCC(N[C@H](c3nccn3C)C(C)C)CC2)cc1 ZINC000067675984 453955246 /nfs/dbraw/zinc/95/52/46/453955246.db2.gz WMUYJAOADXYIIY-IBGZPJMESA-N 0 3 342.487 3.384 50 10 EGCAHN CCOc1cc2c(cc1OC)[C@H](c1ccc(N(C)C)cc1)NCC2 ZINC000020494264 276493984 /nfs/dbraw/zinc/49/39/84/276493984.db2.gz YTEHIFHPOCHALW-FQEVSTJZSA-N 0 3 326.440 3.395 50 10 EGCAHN CN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214180 277036306 /nfs/dbraw/zinc/03/63/06/277036306.db2.gz VHZQMSBUAIRHQU-LJQANCHMSA-N 0 3 349.434 3.358 50 10 EGCAHN CCOc1cc2c(cc1OCC)[C@H](c1c(O)cccc1OC)NCC2 ZINC000000034594 452493506 /nfs/dbraw/zinc/49/35/06/452493506.db2.gz STBWVSJNJBTCRE-HXUWFJFHSA-N 0 3 343.423 3.433 50 10 biogenic EGCAHN COc1ccccc1[C@@H](c1cc2c(cc1[O-])OCO2)[NH+]1CCCC1 ZINC000005275106 452854400 /nfs/dbraw/zinc/85/44/00/452854400.db2.gz GXWFQBXPJCWCBL-IBGZPJMESA-N 0 3 327.380 3.315 50 10 EGCAHN CCOc1cc2c(cc1OC)[C@@H](c1ccc(N(C)C)cc1)NCC2 ZINC000020494267 453666245 /nfs/dbraw/zinc/66/62/45/453666245.db2.gz YTEHIFHPOCHALW-HXUWFJFHSA-N 0 3 326.440 3.395 50 10 EGCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[NH2+]C[C@H]1CCCO1 ZINC000299788617 456780218 /nfs/dbraw/zinc/78/02/18/456780218.db2.gz VSHVAMYFJMJSFZ-MRXNPFEDSA-N 0 3 327.380 3.057 50 10 EGCAHN Cc1nc2cc(-n3ccnc3-c3ccc([O-])c(C[NH+](C)C)c3)ccc2[nH]1 ZINC000071767955 454217366 /nfs/dbraw/zinc/21/73/66/454217366.db2.gz DIOCJIYSTQAQOM-UHFFFAOYSA-N 0 3 347.422 3.491 50 10 EGCAHN Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097729 210389874 /nfs/dbraw/zinc/38/98/74/210389874.db2.gz MPZCNFYWQVVPOQ-FQEVSTJZSA-N 0 3 339.483 3.402 50 10 EGCAHN Cc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097826 210389680 /nfs/dbraw/zinc/38/96/80/210389680.db2.gz GMPWZZFHPQVAQY-LJQANCHMSA-N 0 3 325.456 3.094 50 10 EGCAHN [O-]c1ccc(F)cc1C[N@H+](CCCn1ccnc1)Cc1ccncc1 ZINC000055119800 214275755 /nfs/dbraw/zinc/27/57/55/214275755.db2.gz ADXIQEPEUQRBJB-UHFFFAOYSA-N 0 3 340.402 3.215 50 10 EGCAHN [O-]c1ccc(F)cc1C[N@@H+](CCCn1ccnc1)Cc1ccncc1 ZINC000055119800 214275757 /nfs/dbraw/zinc/27/57/57/214275757.db2.gz ADXIQEPEUQRBJB-UHFFFAOYSA-N 0 3 340.402 3.215 50 10 EGCAHN CN(C)c1ccc([C@H](CNC(=O)c2c(F)cccc2F)N(C)C)cc1 ZINC000005097707 210389827 /nfs/dbraw/zinc/38/98/27/210389827.db2.gz VBZDMCFBHZCPCS-KRWDZBQOSA-N 0 3 347.409 3.064 50 10 EGCAHN CN1CCCc2cc([C@H](CNC(=O)C3CC3)N3CCCCC3)ccc21 ZINC000009137586 453244146 /nfs/dbraw/zinc/24/41/46/453244146.db2.gz ISEWVAVXIPDWIT-FQEVSTJZSA-N 0 3 341.499 3.122 50 10 EGCAHN COc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1O ZINC000023281706 1291233097 /nfs/dbraw/zinc/23/30/97/1291233097.db2.gz YFESJQVYLFOZGF-UHFFFAOYSA-N 0 3 332.831 3.376 50 10 EGCAHN [O-]c1ccccc1C[N@H+]1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 ZINC000019839587 212074324 /nfs/dbraw/zinc/07/43/24/212074324.db2.gz XYWWORVLTJKCJU-FQEVSTJZSA-N 0 3 347.405 3.488 50 10 EGCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 ZINC000019839587 212074326 /nfs/dbraw/zinc/07/43/26/212074326.db2.gz XYWWORVLTJKCJU-FQEVSTJZSA-N 0 3 347.405 3.488 50 10 EGCAHN Oc1cc2c(cc1[C@@H](c1ccc3c(c1)OCO3)N1CCCC1)OCO2 ZINC000005344583 452861558 /nfs/dbraw/zinc/86/15/58/452861558.db2.gz NVESCVKOTAWAFE-LJQANCHMSA-N 0 3 341.363 3.035 50 10 biogenic EGCAHN Cc1cc(C)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097730 210389776 /nfs/dbraw/zinc/38/97/76/210389776.db2.gz MPZCNFYWQVVPOQ-HXUWFJFHSA-N 0 3 339.483 3.402 50 10 EGCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH2+]C[C@@H]3CCCO3)c2)c1 ZINC000299768345 258083043 /nfs/dbraw/zinc/08/30/43/258083043.db2.gz UCBUXQLVJFLZDC-KRWDZBQOSA-N 0 3 343.423 3.345 50 10 EGCAHN C[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCCC2)cc1 ZINC000071754922 454214100 /nfs/dbraw/zinc/21/41/00/454214100.db2.gz NVWWUCXNOMJIMM-INIZCTEOSA-N 0 3 329.488 3.196 50 10 EGCAHN C[NH+](C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000000210059 452536534 /nfs/dbraw/zinc/53/65/34/452536534.db2.gz VFOIBQTXTFIORA-UHFFFAOYSA-N 0 3 332.831 3.080 50 10 biogenic EGCAHN CN1CCCc2cc([C@@H](CNC(=O)C3CC3)N3CCCCC3)ccc21 ZINC000009137582 453244767 /nfs/dbraw/zinc/24/47/67/453244767.db2.gz ISEWVAVXIPDWIT-HXUWFJFHSA-N 0 3 341.499 3.122 50 10 EGCAHN C[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(N2CCCC2)cc1 ZINC000071754923 296044181 /nfs/dbraw/zinc/04/41/81/296044181.db2.gz NVWWUCXNOMJIMM-MRXNPFEDSA-N 0 3 329.488 3.196 50 10 EGCAHN CCOc1cc2c(cc1OCC)[C@H](c1cc(OC)ccc1O)NCC2 ZINC000000034502 208553131 /nfs/dbraw/zinc/55/31/31/208553131.db2.gz DNDFOJCKNVHLPI-HXUWFJFHSA-N 0 3 343.423 3.433 50 10 biogenic EGCAHN CCOc1cc2c(cc1OCC)[C@@H](c1cccc(OC)c1O)NCC2 ZINC000000034587 452494586 /nfs/dbraw/zinc/49/45/86/452494586.db2.gz YLSVTPWSJHSAGE-LJQANCHMSA-N 0 3 343.423 3.433 50 10 biogenic,in-vitro EGCAHN COc1cccc(C[NH2+][C@H]2CCCN(Cc3ccccc3F)C2)c1[O-] ZINC000020992336 212194433 /nfs/dbraw/zinc/19/44/33/212194433.db2.gz JNPWRXKHMZVBTD-KRWDZBQOSA-N 0 3 344.430 3.294 50 10 EGCAHN COc1ccc(O)c(CN2CCN(Cc3cccc(C)c3)CC2)c1 ZINC000019235033 212007410 /nfs/dbraw/zinc/00/74/10/212007410.db2.gz XMFKXFWHERKUCZ-UHFFFAOYSA-N 0 3 326.440 3.027 50 10 EGCAHN Cc1cccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)c1 ZINC000005097776 210390174 /nfs/dbraw/zinc/39/01/74/210390174.db2.gz QEKSLESZMKODPP-FQEVSTJZSA-N 0 3 339.483 3.023 50 10 EGCAHN Cc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097830 210389387 /nfs/dbraw/zinc/38/93/87/210389387.db2.gz DWLSVBRSBZNLPV-LJQANCHMSA-N 0 3 325.456 3.094 50 10 EGCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2Cl)N(C)C)cc1 ZINC000005097666 210389417 /nfs/dbraw/zinc/38/94/17/210389417.db2.gz UIXTYABQKFINLH-SFHVURJKSA-N 0 3 345.874 3.439 50 10 EGCAHN CN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214178 273872439 /nfs/dbraw/zinc/87/24/39/273872439.db2.gz VHZQMSBUAIRHQU-IBGZPJMESA-N 0 3 349.434 3.358 50 10 EGCAHN Cc1c(CN(C)C)c2c(n1C)C(=O)c1ccc(Br)cc1-2 ZINC000000379038 274660811 /nfs/dbraw/zinc/66/08/11/274660811.db2.gz OYLCUBJGWXJMOR-UHFFFAOYSA-N 0 3 333.229 3.369 50 10 EGCAHN [O-]c1ccc(Br)cc1CN1CCC([NH+]2CCCC2)CC1 ZINC000002735008 452719412 /nfs/dbraw/zinc/71/94/12/452719412.db2.gz HIQAWQABTTUWAF-UHFFFAOYSA-N 0 3 339.277 3.215 50 10 EGCAHN Cc1cc(C(C)(C)CC(C)(C)C)cc(CN(CCO)CCO)c1O ZINC000096027223 454264631 /nfs/dbraw/zinc/26/46/31/454264631.db2.gz PHEOSESSRPGEFT-UHFFFAOYSA-N 0 3 337.504 3.201 50 10 EGCAHN CC[C@H](CO)[N@H+](Cc1ccccc1C)Cc1c([O-])cccc1OC ZINC000063833339 454453071 /nfs/dbraw/zinc/45/30/71/454453071.db2.gz VNELUZLLALUZOO-QGZVFWFLSA-N 0 3 329.440 3.482 50 10 EGCAHN CC[C@H](CO)[N@@H+](Cc1ccccc1C)Cc1c([O-])cccc1OC ZINC000063833339 454453075 /nfs/dbraw/zinc/45/30/75/454453075.db2.gz VNELUZLLALUZOO-QGZVFWFLSA-N 0 3 329.440 3.482 50 10 EGCAHN O=C(CCNCc1ccc2c(c1)CCCO2)Nc1cccc(F)c1 ZINC000065398656 454559708 /nfs/dbraw/zinc/55/97/08/454559708.db2.gz BXQSXRKQOJEQHL-UHFFFAOYSA-N 0 3 328.387 3.269 50 10 EGCAHN CC(C)CN1CC[N@H+](Cc2c([O-])ccc3ccccc32)C[C@H]1CCO ZINC000104332859 219375852 /nfs/dbraw/zinc/37/58/52/219375852.db2.gz OIUYYQRQQOUOLG-GOSISDBHSA-N 0 3 342.483 3.070 50 10 EGCAHN CC(C)CN1CC[N@@H+](Cc2c([O-])ccc3ccccc32)C[C@H]1CCO ZINC000104332859 219375854 /nfs/dbraw/zinc/37/58/54/219375854.db2.gz OIUYYQRQQOUOLG-GOSISDBHSA-N 0 3 342.483 3.070 50 10 EGCAHN CN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010213901 211153127 /nfs/dbraw/zinc/15/31/27/211153127.db2.gz MTSXDFSNLZCSJN-GOSISDBHSA-N 0 3 349.434 3.358 50 10 EGCAHN Cc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)cc1 ZINC000005097829 210389508 /nfs/dbraw/zinc/38/95/08/210389508.db2.gz DWLSVBRSBZNLPV-IBGZPJMESA-N 0 3 325.456 3.094 50 10 EGCAHN COc1ccccc1[C@H](c1cc2c(cc1[O-])OCO2)[NH+]1CCCC1 ZINC000005275109 452855246 /nfs/dbraw/zinc/85/52/46/452855246.db2.gz GXWFQBXPJCWCBL-LJQANCHMSA-N 0 3 327.380 3.315 50 10 EGCAHN CC[C@H](NC1CCN(c2ccc(OC)cc2)CC1)c1ncnn1CC ZINC000534644797 459341401 /nfs/dbraw/zinc/34/14/01/459341401.db2.gz HUJKUBCWNGSCDB-SFHVURJKSA-N 0 3 343.475 3.016 50 10 EGCAHN Cc1ccc(CNC(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000004700114 210252580 /nfs/dbraw/zinc/25/25/80/210252580.db2.gz YDJMRAXHAWFMKE-UHFFFAOYSA-N 0 3 338.451 3.229 50 10 EGCAHN CCN(Cc1ccncc1)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000019594997 212049864 /nfs/dbraw/zinc/04/98/64/212049864.db2.gz LSCYASZXPGHCDI-LJQANCHMSA-N 0 3 325.456 3.274 50 10 EGCAHN CCN(Cc1ccncc1)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000019594997 212049866 /nfs/dbraw/zinc/04/98/66/212049866.db2.gz LSCYASZXPGHCDI-LJQANCHMSA-N 0 3 325.456 3.274 50 10 EGCAHN CN1CCc2cc([C@@H](CNC(=O)C3CCCC3)N3CCCC3)ccc21 ZINC000008963271 211024474 /nfs/dbraw/zinc/02/44/74/211024474.db2.gz FYYAWGLTSCPWFX-HXUWFJFHSA-N 0 3 341.499 3.122 50 10 EGCAHN CCN(Cc1ccncc1)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000019594999 212050160 /nfs/dbraw/zinc/05/01/60/212050160.db2.gz LSCYASZXPGHCDI-IBGZPJMESA-N 0 3 325.456 3.274 50 10 EGCAHN CCN(Cc1ccncc1)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000019594999 212050162 /nfs/dbraw/zinc/05/01/62/212050162.db2.gz LSCYASZXPGHCDI-IBGZPJMESA-N 0 3 325.456 3.274 50 10 EGCAHN C[C@H](NC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1)c1ccccc1 ZINC000004599674 210230757 /nfs/dbraw/zinc/23/07/57/210230757.db2.gz YGBNFDSTUQSHQM-INIZCTEOSA-N 0 3 338.451 3.482 50 10 EGCAHN COc1cccc([C@@H]2CC[N@H+](Cc3cc(C)ccc3[O-])C[C@H]2O)c1 ZINC000065404950 454561209 /nfs/dbraw/zinc/56/12/09/454561209.db2.gz ILBIWZQSLFFGOV-AZUAARDMSA-N 0 3 327.424 3.060 50 10 EGCAHN COc1cccc([C@@H]2CC[N@@H+](Cc3cc(C)ccc3[O-])C[C@H]2O)c1 ZINC000065404950 454561215 /nfs/dbraw/zinc/56/12/15/454561215.db2.gz ILBIWZQSLFFGOV-AZUAARDMSA-N 0 3 327.424 3.060 50 10 EGCAHN