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/nfs/dbraw/zinc/85/29/10/757852910.db2.gz FJMIOAZOGOHPPQ-SECBINFHSA-N 0 3 182.267 0.372 20 30 ACEDHN C#CCNCCNC(=O)CCCC 1123666908 757853211 /nfs/dbraw/zinc/85/32/11/757853211.db2.gz WTTAOUDLMXAWFI-UHFFFAOYSA-N 0 3 182.267 0.516 20 30 ACEDHN CC#CCNCCNC(=O)[C@@H](C)CC 1123746942 757853288 /nfs/dbraw/zinc/85/32/88/757853288.db2.gz IDQHOVRGCHBQRX-JTQLQIEISA-N 0 3 196.294 0.762 20 30 ACEDHN CC#CCNCCNC(=O)[C@H](C)CC 1123746943 757854143 /nfs/dbraw/zinc/85/41/43/757854143.db2.gz IDQHOVRGCHBQRX-SNVBAGLBSA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)[C@@H](C)CC 1123758238 757855105 /nfs/dbraw/zinc/85/51/05/757855105.db2.gz FJMIOAZOGOHPPQ-VIFPVBQESA-N 0 3 182.267 0.372 20 30 ACEDHN CC#CCNCCNC(=O)CCCC 1123682252 757855175 /nfs/dbraw/zinc/85/51/75/757855175.db2.gz MLLOZSOGRCYTEY-UHFFFAOYSA-N 0 3 196.294 0.906 20 30 ACEDHN C#CCNCCNC(=O)C(CC)CC 1123821469 757858032 /nfs/dbraw/zinc/85/80/32/757858032.db2.gz SVBPHOABKBDGEF-UHFFFAOYSA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)CCC=C 1124631830 757859093 /nfs/dbraw/zinc/85/90/93/757859093.db2.gz SSIKHDBFMCMBRC-UHFFFAOYSA-N 0 3 180.251 0.292 20 30 ACEDHN C=CCCC(=O)NCCNCC#CC 1124646036 757860624 /nfs/dbraw/zinc/86/06/24/757860624.db2.gz FFUBUJXOTQTZTG-UHFFFAOYSA-N 0 3 194.278 0.682 20 30 ACEDHN C=CCCC(=O)NCCNCCF 1124636335 757860643 /nfs/dbraw/zinc/86/06/43/757860643.db2.gz NDBBBNNXJQJRQR-UHFFFAOYSA-N 0 3 188.246 0.628 20 30 ACEDHN C#CCNCCNC(=O)/C(C)=C\CC 1124345035 757860762 /nfs/dbraw/zinc/86/07/62/757860762.db2.gz RWQLYUVLYZKBGM-POHAHGRESA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)/C(C)=C/CC 1124345036 757861592 /nfs/dbraw/zinc/86/15/92/757861592.db2.gz RWQLYUVLYZKBGM-UXBLZVDNSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)CCC1CC1 1125020366 757861981 /nfs/dbraw/zinc/86/19/81/757861981.db2.gz XCWDOKLEWYPDPL-UHFFFAOYSA-N 0 3 194.278 0.516 20 30 ACEDHN CC#CCNCCNC(=O)/C(C)=C\C 1125451651 757862147 /nfs/dbraw/zinc/86/21/47/757862147.db2.gz ZNQSCBWLXAOFPM-YHYXMXQVSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)/C(C)=C\C 1125437216 757862307 /nfs/dbraw/zinc/86/23/07/757862307.db2.gz DEPRYHRMWXFZSE-UITAMQMPSA-N 0 3 180.251 0.292 20 30 ACEDHN C#CCNCCNC(=O)C=C1CCC1 1125561561 757862514 /nfs/dbraw/zinc/86/25/14/757862514.db2.gz GDWVEVXQWUXVEV-UHFFFAOYSA-N 0 3 192.262 0.436 20 30 ACEDHN C#CCNCCNC(=O)/C=C(/C)CC 1126787802 757862827 /nfs/dbraw/zinc/86/28/27/757862827.db2.gz KRWQUDCOYNJWBX-KTKRTIGZSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)/C=C/C1CC1 1125261075 757862933 /nfs/dbraw/zinc/86/29/33/757862933.db2.gz TUFVTBSHTHIUKZ-AATRIKPKSA-N 0 3 192.262 0.292 20 30 ACEDHN C#CCNCCNC(=O)[C@H](C)C1CC1 1125329198 757863003 /nfs/dbraw/zinc/86/30/03/757863003.db2.gz CFDSCZXWAWXVQP-SECBINFHSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)C[C@H](C)CC 1126307886 757863052 /nfs/dbraw/zinc/86/30/52/757863052.db2.gz ZXLTWJKGOPQPHV-SNVBAGLBSA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)[C@H]1CC1(C)C 1125782433 757863208 /nfs/dbraw/zinc/86/32/08/757863208.db2.gz FUWCKWGNPVDDOO-SECBINFHSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)[C@@H](C)C1CC1 1125329200 757863230 /nfs/dbraw/zinc/86/32/30/757863230.db2.gz CFDSCZXWAWXVQP-VIFPVBQESA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)C(F)=C(C)C 1125619617 757863255 /nfs/dbraw/zinc/86/32/55/757863255.db2.gz DGVCHXNNXKNRHF-UHFFFAOYSA-N 0 3 198.241 0.589 20 30 ACEDHN C#CCNCCNC(=O)/C=C\C1CC1 1125261217 757863282 /nfs/dbraw/zinc/86/32/82/757863282.db2.gz TUFVTBSHTHIUKZ-WAYWQWQTSA-N 0 3 192.262 0.292 20 30 ACEDHN C#CCNCCNC(=O)[C@H](C)CCC 1124942304 757863378 /nfs/dbraw/zinc/86/33/78/757863378.db2.gz YJBMVRBGZMQWKK-SNVBAGLBSA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCCCC(=O)NCCNCC#C 1126333192 757863394 /nfs/dbraw/zinc/86/33/94/757863394.db2.gz KFZWXMVLRNFNIL-UHFFFAOYSA-N 0 3 192.262 0.129 20 30 ACEDHN C#CCNCCNC(=O)/C(C)=C/C 1125437222 757863427 /nfs/dbraw/zinc/86/34/27/757863427.db2.gz DEPRYHRMWXFZSE-WEVVVXLNSA-N 0 3 180.251 0.292 20 30 ACEDHN C#CCNCCNC(=O)C1CC(C)C1 1125504247 757863442 /nfs/dbraw/zinc/86/34/42/757863442.db2.gz JZWUDLOAIDKRES-UHFFFAOYSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)[C@@H](C)CCC 1124942303 757863498 /nfs/dbraw/zinc/86/34/98/757863498.db2.gz YJBMVRBGZMQWKK-JTQLQIEISA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)[C@@H]1CC1(C)C 1125782434 757863669 /nfs/dbraw/zinc/86/36/69/757863669.db2.gz FUWCKWGNPVDDOO-VIFPVBQESA-N 0 3 194.278 0.372 20 30 ACEDHN CC#CCNCCNC(=O)/C(C)=C/C 1125451650 757863687 /nfs/dbraw/zinc/86/36/87/757863687.db2.gz ZNQSCBWLXAOFPM-BJMVGYQFSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)C1CC=CC1 1125129206 757863713 /nfs/dbraw/zinc/86/37/13/757863713.db2.gz NOQYKYMWKJCEFZ-UHFFFAOYSA-N 0 3 192.262 0.292 20 30 ACEDHN C#CCNCCNC(=O)CC1CCC1 1125270454 757863751 /nfs/dbraw/zinc/86/37/51/757863751.db2.gz NJUDQDHQTQOQEX-UHFFFAOYSA-N 0 3 194.278 0.516 20 30 ACEDHN C#CCNCCNC(=O)C1=CCCC1 1125625760 757863786 /nfs/dbraw/zinc/86/37/86/757863786.db2.gz ZMQVQYUDMWHXDR-UHFFFAOYSA-N 0 3 192.262 0.436 20 30 ACEDHN C#CCNCCNC(=O)/C=C(\C)CC 1126787803 757863854 /nfs/dbraw/zinc/86/38/54/757863854.db2.gz KRWQUDCOYNJWBX-MDZDMXLPSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)C[C@@H](C)CC 1126307880 757864040 /nfs/dbraw/zinc/86/40/40/757864040.db2.gz ZXLTWJKGOPQPHV-JTQLQIEISA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)C[C@@H]1C[C@@H]1C 1133338711 757864921 /nfs/dbraw/zinc/86/49/21/757864921.db2.gz MDYUQJBIKNQPIL-UWVGGRQHSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)C1(C)CCC1 1132452036 757865074 /nfs/dbraw/zinc/86/50/74/757865074.db2.gz UEVHAPPHEHPDEM-UHFFFAOYSA-N 0 3 194.278 0.516 20 30 ACEDHN C#CCNCCNC(=O)[C@H](F)CC 1132433472 757865110 /nfs/dbraw/zinc/86/51/10/757865110.db2.gz PNCZDAYKVWLWOE-MRVPVSSYSA-N 0 3 186.230 0.074 20 30 ACEDHN C#CCNCCNC(=O)C[C@H]1C[C@@H]1C 1133338712 757865447 /nfs/dbraw/zinc/86/54/47/757865447.db2.gz MDYUQJBIKNQPIL-VHSXEESVSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)CC1(C)CC1 1131482313 757865981 /nfs/dbraw/zinc/86/59/81/757865981.db2.gz DLZUUJYLGFISOI-UHFFFAOYSA-N 0 3 194.278 0.516 20 30 ACEDHN C#CCNCCNC(=O)C(C)(C)CC 1133164138 757866099 /nfs/dbraw/zinc/86/60/99/757866099.db2.gz PLZCWYYEUHTBTM-UHFFFAOYSA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)[C@@H](F)CC 1132433473 757866249 /nfs/dbraw/zinc/86/62/49/757866249.db2.gz PNCZDAYKVWLWOE-QMMMGPOBSA-N 0 3 186.230 0.074 20 30 ACEDHN C#CCNCCNC(=O)C[C@H]1C[C@H]1C 1133338710 757866365 /nfs/dbraw/zinc/86/63/65/757866365.db2.gz MDYUQJBIKNQPIL-NXEZZACHSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)CCCF 1132467355 757866860 /nfs/dbraw/zinc/86/68/60/757866860.db2.gz ZQEZUDPGFYQXDI-UHFFFAOYSA-N 0 3 186.230 0.075 20 30 ACEDHN C#CCNCCNC(=O)CCCC=C 1133154908 757867199 /nfs/dbraw/zinc/86/71/99/757867199.db2.gz WQJJGIZBUHBAAX-UHFFFAOYSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)C[C@@H]1C[C@H]1C 1133338713 757867305 /nfs/dbraw/zinc/86/73/05/757867305.db2.gz MDYUQJBIKNQPIL-ZJUUUORDSA-N 0 3 194.278 0.372 20 30 ACEDHN C#CCNCCNC(=O)CCC(=C)C 1128399342 757867438 /nfs/dbraw/zinc/86/74/38/757867438.db2.gz BNBMPYWXSQNVEE-UHFFFAOYSA-N 0 3 194.278 0.682 20 30 ACEDHN C#CCNCCNC(=O)[C@H](C)C(C)C 1134651453 757868332 /nfs/dbraw/zinc/86/83/32/757868332.db2.gz MOVYMMUTZYCOGS-SNVBAGLBSA-N 0 3 196.294 0.618 20 30 ACEDHN C#CCNCCNC(=O)C1(CC)CC1 1133406656 757868920 /nfs/dbraw/zinc/86/89/20/757868920.db2.gz JCPQVNZDYSQRAG-UHFFFAOYSA-N 0 3 194.278 0.516 20 30 ACEDHN C#CCNCCNC(=O)[C@@H](C)C(C)C 1134651452 757869676 /nfs/dbraw/zinc/86/96/76/757869676.db2.gz MOVYMMUTZYCOGS-JTQLQIEISA-N 0 3 196.294 0.618 20 30 ACEDHN C#CCNCCNC(=O)[C@H]1CC12CC2 1134305884 757870027 /nfs/dbraw/zinc/87/00/27/757870027.db2.gz XVPLCJPWPXLGMA-SECBINFHSA-N 0 3 192.262 0.126 20 30 ACEDHN C#CCNCCNC(=O)C1(CF)CC1 1133631671 757870155 /nfs/dbraw/zinc/87/01/55/757870155.db2.gz AZQHWOSGQOHRSF-UHFFFAOYSA-N 0 3 198.241 0.075 20 30 ACEDHN C#CCNCCNC(=O)[C@@H]1CC12CC2 1134305887 757870726 /nfs/dbraw/zinc/87/07/26/757870726.db2.gz XVPLCJPWPXLGMA-VIFPVBQESA-N 0 3 192.262 0.126 20 30 ACEDHN C#CCNCCNC(=O)[C@@H]1C[C@H]1CC 1134066288 757870736 /nfs/dbraw/zinc/87/07/36/757870736.db2.gz HUFCAERCQUMRGQ-NXEZZACHSA-N 0 3 194.278 0.372 20 30 ACEDHN CC(C#N)C(=O)N[C@@H](CO)C1CC1 308263027 573109614 /nfs/dbraw/zinc/10/96/14/573109614.db2.gz OGIOVAGKBHVAAX-XPUUQOCRSA-N 0 3 182.223 0.033 20 30 ACEDHN CC(C#N)C(=O)Nc1n[nH]cc1C#N 1142808077 758048543 /nfs/dbraw/zinc/04/85/43/758048543.db2.gz CJLAFWVFCBDGBH-RXMQYKEDSA-N 0 3 189.178 0.380 20 30 ACEDHN CC(C#N)C(=O)Nc1n[nH]cc1C#N 1142808078 758053225 /nfs/dbraw/zinc/05/32/25/758053225.db2.gz CJLAFWVFCBDGBH-YFKPBYRVSA-N 0 3 189.178 0.380 20 30 ACEDHN C#CCN(C)C[C@@H](O)CCOCC 308311093 573226883 /nfs/dbraw/zinc/22/68/83/573226883.db2.gz RPQVHNJFXNVERR-JTQLQIEISA-N 0 3 185.267 0.339 20 30 ACEDHN CC(C#N)C(=O)N1CC[C@@H](F)C1 689935215 573227043 /nfs/dbraw/zinc/22/70/43/573227043.db2.gz KJTXYPWFSGUDHJ-NKWVEPMBSA-N 0 3 170.187 0.716 20 30 ACEDHN C#C[C@@H](NCCOCC)[C@H]1CCCO1 308523371 573246670 /nfs/dbraw/zinc/24/66/70/573246670.db2.gz PYAJXQAKPKQFGU-GHMZBOCLSA-N 0 3 197.278 0.793 20 30 ACEDHN C#C[C@@H](NCCOCC)[C@@H]1CCCO1 308523372 573246487 /nfs/dbraw/zinc/24/64/87/573246487.db2.gz PYAJXQAKPKQFGU-MNOVXSKESA-N 0 3 197.278 0.793 20 30 ACEDHN C[C@H](C#N)OCCN(C)[C@H]1CCOC1 308544450 573306195 /nfs/dbraw/zinc/30/61/95/573306195.db2.gz NQDBOKGNYKDNRO-ZJUUUORDSA-N 0 3 198.266 0.636 20 30 ACEDHN C[C@@H](C#N)OCCN(C)[C@@H]1CCOC1 308544449 573308381 /nfs/dbraw/zinc/30/83/81/573308381.db2.gz NQDBOKGNYKDNRO-VHSXEESVSA-N 0 3 198.266 0.636 20 30 ACEDHN C#CCCN[C@@H](C#C)[C@H]1CCCO1 308353855 573344658 /nfs/dbraw/zinc/34/46/58/573344658.db2.gz ZXYGWXBIGYOKKF-WDEREUQCSA-N 0 3 177.247 0.780 20 30 ACEDHN C#CCCN[C@H](C#C)[C@@H]1CCCO1 308353852 573344979 /nfs/dbraw/zinc/34/49/79/573344979.db2.gz ZXYGWXBIGYOKKF-MNOVXSKESA-N 0 3 177.247 0.780 20 30 ACEDHN C[C@@H](C#N)OCCN(CCO)C1CC1 308556104 573345034 /nfs/dbraw/zinc/34/50/34/573345034.db2.gz SHZJHAGIKVBEAJ-VIFPVBQESA-N 0 3 198.266 0.372 20 30 ACEDHN C#CCCN[C@@H](C#C)[C@@H]1CCCO1 308353854 573345045 /nfs/dbraw/zinc/34/50/45/573345045.db2.gz ZXYGWXBIGYOKKF-QWRGUYRKSA-N 0 3 177.247 0.780 20 30 ACEDHN C#CCCCN(C)[C@@H]1CCN(C)C1=O 690185504 573406179 /nfs/dbraw/zinc/40/61/79/573406179.db2.gz LWGHNBZXSGNJAE-SNVBAGLBSA-N 0 3 194.278 0.562 20 30 ACEDHN N/C(=N\O)[C@@H](N)C1CCCCC1 83119219 573407995 /nfs/dbraw/zinc/40/79/95/573407995.db2.gz UZTRFMDJGYFTDU-ZETCQYMHSA-N 0 3 171.244 0.640 20 30 ACEDHN CC1CCC(N)(/C(N)=N/O)CC1 83119234 573414871 /nfs/dbraw/zinc/41/48/71/573414871.db2.gz ITOAJKMPKCLXIW-UHFFFAOYSA-N 0 3 171.244 0.640 20 30 ACEDHN CC[C@@H](C(=O)NCCC#N)N(C)C 308387821 573418645 /nfs/dbraw/zinc/41/86/45/573418645.db2.gz YANSUVSNLCAFRO-QMMMGPOBSA-N 0 3 183.255 0.356 20 30 ACEDHN C#CCN(CC)CCC1OCCO1 307750877 572795361 /nfs/dbraw/zinc/79/53/61/572795361.db2.gz LOHXDYBQWQJUKK-UHFFFAOYSA-N 0 3 183.251 0.705 20 30 ACEDHN C=CCN1CCC[C@H]1CNC(C)=O 80450336 573576762 /nfs/dbraw/zinc/57/67/62/573576762.db2.gz RNQUZKYMGGTFRU-JTQLQIEISA-N 0 3 182.267 0.773 20 30 ACEDHN COC1(C=O)CCN(C2CC2)CC1 257938686 573058064 /nfs/dbraw/zinc/05/80/64/573058064.db2.gz UQQBUCCDCQDYQZ-UHFFFAOYSA-N 0 3 183.251 0.829 20 30 ACEDHN C#CCN[C@@]1(CCOC)CCOC1 308272428 573128490 /nfs/dbraw/zinc/12/84/90/573128490.db2.gz SUQNSNIOFKMJGF-JTQLQIEISA-N 0 3 183.251 0.405 20 30 ACEDHN C#C[C@H](NC[C@H](C)OC)[C@@H]1CCCO1 308505518 573154963 /nfs/dbraw/zinc/15/49/63/573154963.db2.gz ILVRBYBYBBUDFT-DCAQKATOSA-N 0 3 197.278 0.792 20 30 ACEDHN COc1ccc(C=NNC(=N)N)s1 308329544 573258310 /nfs/dbraw/zinc/25/83/10/573258310.db2.gz IAWLFZLNODSLQL-UHFFFAOYSA-N 0 3 198.251 0.574 20 30 ACEDHN C#CCCN(C)[C@@]1(CO)CCOC1 308332953 573262412 /nfs/dbraw/zinc/26/24/12/573262412.db2.gz JSKNVWAGNNPOEF-SNVBAGLBSA-N 0 3 183.251 0.093 20 30 ACEDHN C#CCCN(C)[C@]1(CO)CCOC1 308332951 573263003 /nfs/dbraw/zinc/26/30/03/573263003.db2.gz JSKNVWAGNNPOEF-JTQLQIEISA-N 0 3 183.251 0.093 20 30 ACEDHN CCNC(=O)CN[C@@H]1CC[C@@H](C#N)C1 308566613 573380907 /nfs/dbraw/zinc/38/09/07/573380907.db2.gz AUJNTUNBNYTPGU-RKDXNWHRSA-N 0 3 195.266 0.404 20 30 ACEDHN CCCC[C@H](N)C(=O)N[C@H](C)CC#N 50392526 573409381 /nfs/dbraw/zinc/40/93/81/573409381.db2.gz AKOHBVXTPYYYGC-BDAKNGLRSA-N 0 3 197.282 0.922 20 30 ACEDHN CCCC[C@H](N)C(=O)N[C@@H](C)CC#N 50392522 573410433 /nfs/dbraw/zinc/41/04/33/573410433.db2.gz AKOHBVXTPYYYGC-IUCAKERBSA-N 0 3 197.282 0.922 20 30 ACEDHN C[C@H](C#N)OCCN(C)[C@H](C)CO 308381203 573421401 /nfs/dbraw/zinc/42/14/01/573421401.db2.gz QOOVFQUVMJBXCK-RKDXNWHRSA-N 0 3 186.255 0.228 20 30 ACEDHN C[C@@H](O)CN(C)CCO[C@H](C)C#N 308381859 573421649 /nfs/dbraw/zinc/42/16/49/573421649.db2.gz QWCQKYUCRIOQFL-RKDXNWHRSA-N 0 3 186.255 0.228 20 30 ACEDHN CC(C#N)C(=O)NCc1ccon1 86442581 573421685 /nfs/dbraw/zinc/42/16/85/573421685.db2.gz ZRTGQRQFVLFPHW-LURJTMIESA-N 0 3 179.179 0.450 20 30 ACEDHN C[C@@H](C#N)OCCN(C)C[C@@H](C)O 308381857 573421854 /nfs/dbraw/zinc/42/18/54/573421854.db2.gz QWCQKYUCRIOQFL-BDAKNGLRSA-N 0 3 186.255 0.228 20 30 ACEDHN CC(C#N)C(=O)NCc1ccon1 86442583 573421963 /nfs/dbraw/zinc/42/19/63/573421963.db2.gz ZRTGQRQFVLFPHW-ZCFIWIBFSA-N 0 3 179.179 0.450 20 30 ACEDHN C#CCN[C@H](C)Cn1cccn1 50522086 573445310 /nfs/dbraw/zinc/44/53/10/573445310.db2.gz NVJACRBEWVYZAU-SECBINFHSA-N 0 3 163.224 0.494 20 30 ACEDHN C[C@@H](C#N)OCCN1CCC[C@@H](O)C1 308606564 573526696 /nfs/dbraw/zinc/52/66/96/573526696.db2.gz WQHKPVZNPFYPNW-VHSXEESVSA-N 0 3 198.266 0.372 20 30 ACEDHN C[C@H](C#N)OCCN1CCC[C@@H](O)C1 308606562 573527037 /nfs/dbraw/zinc/52/70/37/573527037.db2.gz WQHKPVZNPFYPNW-NXEZZACHSA-N 0 3 198.266 0.372 20 30 ACEDHN C#CCCCN(C)[C@H]1CCNC1=O 308407353 573616606 /nfs/dbraw/zinc/61/66/06/573616606.db2.gz KEFKQRQZKAAMTK-VIFPVBQESA-N 0 3 180.251 0.220 20 30 ACEDHN C#CCCCN1CC[C@](F)(CO)C1 308413527 573676102 /nfs/dbraw/zinc/67/61/02/573676102.db2.gz PMLVTESQCUVUGJ-SNVBAGLBSA-N 0 3 185.242 0.806 20 30 ACEDHN C#CCCCN1CC[C@@](F)(CO)C1 308413525 573678871 /nfs/dbraw/zinc/67/88/71/573678871.db2.gz PMLVTESQCUVUGJ-JTQLQIEISA-N 0 3 185.242 0.806 20 30 ACEDHN C#C[C@H](NC[C@H](O)CC)[C@H]1CCCO1 308713686 573770770 /nfs/dbraw/zinc/77/07/70/573770770.db2.gz AGKIZGQUJVCCPY-OUAUKWLOSA-N 0 3 197.278 0.528 20 30 ACEDHN C=CCN(C)C(=O)CNCC 131161738 573774754 /nfs/dbraw/zinc/77/47/54/573774754.db2.gz WWVBGAZGLLAYKI-UHFFFAOYSA-N 0 3 156.229 0.240 20 30 ACEDHN CCC(CC)N=NC(=N)N 84147288 573781477 /nfs/dbraw/zinc/78/14/77/573781477.db2.gz BIHMKVLPXLLKMX-UHFFFAOYSA-N 0 3 142.206 0.645 20 30 ACEDHN C#CCN[C@H](C)[C@H](C)C(=O)OCC 308437034 573781768 /nfs/dbraw/zinc/78/17/68/573781768.db2.gz XENNVGGMJIPARF-DTWKUNHWSA-N 0 3 183.251 0.797 20 30 ACEDHN C[C@@H](O)[C@@H](C)N1CCC(C#N)CC1 87130933 573792333 /nfs/dbraw/zinc/79/23/33/573792333.db2.gz LIHIYCOZROBMMR-RKDXNWHRSA-N 0 3 182.267 0.991 20 30 ACEDHN C[C@H](O)[C@H](C)N1CCC(C#N)CC1 87130934 573792428 /nfs/dbraw/zinc/79/24/28/573792428.db2.gz LIHIYCOZROBMMR-IUCAKERBSA-N 0 3 182.267 0.991 20 30 ACEDHN C[C@@H]([C@@H](C)O)N1CCC(C#N)CC1 87130932 573792508 /nfs/dbraw/zinc/79/25/08/573792508.db2.gz LIHIYCOZROBMMR-DTWKUNHWSA-N 0 3 182.267 0.991 20 30 ACEDHN C=C[C@@H](COC)NC1CC(OC)C1 308443440 573799190 /nfs/dbraw/zinc/79/91/90/573799190.db2.gz ZZLYSKGJQCWSNQ-IDKOKCKLSA-N 0 3 185.267 0.954 20 30 ACEDHN CCN1CCC(C=O)(OC)CC1 257903805 573906505 /nfs/dbraw/zinc/90/65/05/573906505.db2.gz PIAINAUCRFCQDQ-UHFFFAOYSA-N 0 3 171.240 0.686 20 30 ACEDHN COCC[C@H](C)NCCC#N 45018793 573936694 /nfs/dbraw/zinc/93/66/94/573936694.db2.gz JKYUKAXEOVEWJK-QMMMGPOBSA-N 0 3 156.229 0.915 20 30 ACEDHN COCC[C@@H](C)NCCC#N 45018795 573943479 /nfs/dbraw/zinc/94/34/79/573943479.db2.gz JKYUKAXEOVEWJK-MRVPVSSYSA-N 0 3 156.229 0.915 20 30 ACEDHN C#CCN(C[C@H](C)O)C(C)C 238210031 573955271 /nfs/dbraw/zinc/95/52/71/573955271.db2.gz PMPOZFQHTRZMNU-VIFPVBQESA-N 0 3 155.241 0.711 20 30 ACEDHN C#CCN(CC)[C@H](C)CNC(C)=O 1151454362 760664527 /nfs/dbraw/zinc/66/45/27/760664527.db2.gz ZOFMXWZOUQOZIX-SECBINFHSA-N 0 3 182.267 0.466 20 30 ACEDHN C#CCN(CC)[C@H](C)CNC(=O)CC 1151516566 760666876 /nfs/dbraw/zinc/66/68/76/760666876.db2.gz JQVHCGIMLIOTNL-SNVBAGLBSA-N 0 3 196.294 0.856 20 30 ACEDHN CC#CCNCCNC(=O)C(C)(C)C 1148695848 760668960 /nfs/dbraw/zinc/66/89/60/760668960.db2.gz VIWOCBKIACGLJI-UHFFFAOYSA-N 0 3 196.294 0.762 20 30 ACEDHN C#CCNCCNC(=O)C(C)(C)C 1148700501 760669642 /nfs/dbraw/zinc/66/96/42/760669642.db2.gz AXTLNMUOENFZBB-UHFFFAOYSA-N 0 3 182.267 0.372 20 30 ACEDHN CC#CCN(CC)[C@H](C)CNC(C)=O 1151435814 760670914 /nfs/dbraw/zinc/67/09/14/760670914.db2.gz ZOLIDLIECZUXQU-SNVBAGLBSA-N 0 3 196.294 0.856 20 30 ACEDHN CC#CCN[C@@H]1CCN(C(=O)CC)C1 1180539917 761487256 /nfs/dbraw/zinc/48/72/56/761487256.db2.gz XUWIDFMKGLBFNZ-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CCN[C@@H]1CCN(C(C)=O)C1 1180562576 761488233 /nfs/dbraw/zinc/48/82/33/761488233.db2.gz FOKCFDAUNJWHLL-SNVBAGLBSA-N 0 3 180.251 0.220 20 30 ACEDHN C#CCNC(=O)[C@@H](N)C1CCCCC1 1219879342 763999783 /nfs/dbraw/zinc/99/97/83/763999783.db2.gz DDCVHKBKGYWDIQ-JTQLQIEISA-N 0 3 194.278 0.643 20 30 ACEDHN CC#CCN(C)CCCNC(=O)CC 1231000345 764527715 /nfs/dbraw/zinc/52/77/15/764527715.db2.gz RCHYLDUHVILBKW-UHFFFAOYSA-N 0 3 196.294 0.858 20 30 ACEDHN CC[C@H](C)[C@H](N)C(=O)N(C)CCC#N 19833523 1169059862 /nfs/dbraw/zinc/05/98/62/1169059862.db2.gz JOMYQUHIDLMQJR-IUCAKERBSA-N 0 3 197.282 0.732 20 30 ACEDHN CC(C)C[C@@H](N)C(=O)NCCC#N 36667432 1169076813 /nfs/dbraw/zinc/07/68/13/1169076813.db2.gz RRLWXHKFYDIJDR-MRVPVSSYSA-N 0 3 183.255 0.390 20 30 ACEDHN CC(C)C[C@@H](N)C(=O)NC[C@H](C)C#N 54158150 1169094682 /nfs/dbraw/zinc/09/46/82/1169094682.db2.gz NPOXMZAHIWIEBJ-RKDXNWHRSA-N 0 3 197.282 0.636 20 30 ACEDHN CC(C)C[C@@H](N)C(=O)NC[C@@H](C)C#N 54158149 1169093842 /nfs/dbraw/zinc/09/38/42/1169093842.db2.gz NPOXMZAHIWIEBJ-DTWKUNHWSA-N 0 3 197.282 0.636 20 30 ACEDHN CCCC[C@@H](N)C(=O)NC[C@H](C)C#N 54158234 1169094170 /nfs/dbraw/zinc/09/41/70/1169094170.db2.gz WSQVAPDRFNGKLO-RKDXNWHRSA-N 0 3 197.282 0.780 20 30 ACEDHN CCCC[C@@H](N)C(=O)NC[C@@H](C)C#N 54158232 1169094710 /nfs/dbraw/zinc/09/47/10/1169094710.db2.gz WSQVAPDRFNGKLO-DTWKUNHWSA-N 0 3 197.282 0.780 20 30 ACEDHN CCCC[C@H](N)C(=O)NC[C@H](C)C#N 54158233 1169095334 /nfs/dbraw/zinc/09/53/34/1169095334.db2.gz WSQVAPDRFNGKLO-BDAKNGLRSA-N 0 3 197.282 0.780 20 30 ACEDHN CCCC[C@H](N)C(=O)NC[C@@H](C)C#N 54158231 1169095967 /nfs/dbraw/zinc/09/59/67/1169095967.db2.gz WSQVAPDRFNGKLO-IUCAKERBSA-N 0 3 197.282 0.780 20 30 ACEDHN C[C@H](C#N)CNC(=O)[C@@H](N)C(C)(C)C 54158023 1169096333 /nfs/dbraw/zinc/09/63/33/1169096333.db2.gz PCHWLKRBAXBDIX-HTQZYQBOSA-N 0 3 197.282 0.636 20 30 ACEDHN C=CCN1CCNC[C@@H]1C(=O)OCC 84023710 1169116455 /nfs/dbraw/zinc/11/64/55/1169116455.db2.gz WPOPCGJPXLKQCS-SECBINFHSA-N 0 3 198.266 0.009 20 30 ACEDHN C=CCN1CCNC[C@H]1C(=O)OCC 84023708 1169116682 /nfs/dbraw/zinc/11/66/82/1169116682.db2.gz WPOPCGJPXLKQCS-VIFPVBQESA-N 0 3 198.266 0.009 20 30 ACEDHN C#C[C@](C)(CC)N[C@H]1CCN(C)C1=O 307265749 673924741 /nfs/dbraw/zinc/92/47/41/673924741.db2.gz BLJSKPJQWXQVHJ-GXSJLCMTSA-N 0 3 194.278 0.609 20 30 ACEDHN C[C@H]1CN=C(NN=Cc2cc[nH]c2)N1 779793761 673933868 /nfs/dbraw/zinc/93/38/68/673933868.db2.gz AADXDYWECXSCRM-ZETCQYMHSA-N 0 3 191.238 0.286 20 30 ACEDHN C[C@@H]1CN=C(NN=Cc2cc[nH]c2)N1 779793749 673934078 /nfs/dbraw/zinc/93/40/78/673934078.db2.gz AADXDYWECXSCRM-SSDOTTSWSA-N 0 3 191.238 0.286 20 30 ACEDHN C#CC[C@H](CO)NCc1cccnc1 717761682 673938147 /nfs/dbraw/zinc/93/81/47/673938147.db2.gz QPGSUHYVEGVTFQ-LLVKDONJSA-N 0 3 190.246 0.555 20 30 ACEDHN C#CCNC(=O)CN1CC[C@H](CC)C1 158011002 673938849 /nfs/dbraw/zinc/93/88/49/673938849.db2.gz OINDHUZJRLSOEY-JTQLQIEISA-N 0 3 194.278 0.468 20 30 ACEDHN C#CCCN(CC)[C@H]1CCNC1=O 308405432 673944727 /nfs/dbraw/zinc/94/47/27/673944727.db2.gz JLEAQSQSRQQQNI-VIFPVBQESA-N 0 3 180.251 0.220 20 30 ACEDHN C#CCCN(CC)[C@@H]1CCNC1=O 308405431 673945191 /nfs/dbraw/zinc/94/51/91/673945191.db2.gz JLEAQSQSRQQQNI-SECBINFHSA-N 0 3 180.251 0.220 20 30 ACEDHN C#CCN1CCN(CC)[C@@H](C)C1 82484365 673947502 /nfs/dbraw/zinc/94/75/02/673947502.db2.gz MEANLFWHMHVURK-JTQLQIEISA-N 0 3 166.268 0.646 20 30 ACEDHN CC1C=C(N=NC2=NCCN2)CC1 841661894 673950290 /nfs/dbraw/zinc/95/02/90/673950290.db2.gz OWUBTBBGKFVSOA-UHFFFAOYSA-N 0 3 178.239 0.631 20 30 ACEDHN C#CCNC(=O)CN(C)CCC(C)C 107826091 673952265 /nfs/dbraw/zinc/95/22/65/673952265.db2.gz XJMGKITTZIRLOW-UHFFFAOYSA-N 0 3 196.294 0.714 20 30 ACEDHN CC#CCN1CC[C@H](CNC(C)=O)C1 1028359895 673953264 /nfs/dbraw/zinc/95/32/64/673953264.db2.gz WRYDGQCXXVIBDB-LLVKDONJSA-N 0 3 194.278 0.468 20 30 ACEDHN CC#CCN1CC[C@@H](CNC(C)=O)C1 1028359896 673953374 /nfs/dbraw/zinc/95/33/74/673953374.db2.gz WRYDGQCXXVIBDB-NSHDSACASA-N 0 3 194.278 0.468 20 30 ACEDHN Cc1ccc(F)cc1C=NNC(=N)N 308436454 673957827 /nfs/dbraw/zinc/95/78/27/673957827.db2.gz PLVXYDSWADAZDS-UHFFFAOYSA-N 0 3 194.213 0.951 20 30 ACEDHN C=CCCC[C@@H](N)C(N)=O 78724878 673962329 /nfs/dbraw/zinc/96/23/29/673962329.db2.gz GMCMSXFOBBEPAN-ZCFIWIBFSA-N 0 3 142.202 0.155 20 30 ACEDHN C=CCCC[C@H](N)C(N)=O 78724876 673962349 /nfs/dbraw/zinc/96/23/49/673962349.db2.gz GMCMSXFOBBEPAN-LURJTMIESA-N 0 3 142.202 0.155 20 30 ACEDHN C=C(CC)C[C@H](N)C(N)=O 85059303 673963435 /nfs/dbraw/zinc/96/34/35/673963435.db2.gz MWGKOIRGTYNPFE-LURJTMIESA-N 0 3 142.202 0.155 20 30 ACEDHN C=C(CC)C[C@@H](N)C(N)=O 85059305 673963605 /nfs/dbraw/zinc/96/36/05/673963605.db2.gz MWGKOIRGTYNPFE-ZCFIWIBFSA-N 0 3 142.202 0.155 20 30 ACEDHN C=CCC[C@H](CO)NCc1c[nH]cn1 320276335 673975857 /nfs/dbraw/zinc/97/58/57/673975857.db2.gz MSBKSPRDJGGJQV-SECBINFHSA-N 0 3 195.266 0.826 20 30 ACEDHN C#CCNC(=O)[C@H](N)CCC(C)C 704439043 673985305 /nfs/dbraw/zinc/98/53/05/673985305.db2.gz DDKCWMIOMDKBDJ-SECBINFHSA-N 0 3 182.267 0.499 20 30 ACEDHN C#CCNC(=O)[C@@H](N)CCC(C)C 704439047 673985460 /nfs/dbraw/zinc/98/54/60/673985460.db2.gz DDKCWMIOMDKBDJ-VIFPVBQESA-N 0 3 182.267 0.499 20 30 ACEDHN C#CCNC(=O)CN(CC)C1CCC1 706729521 673987820 /nfs/dbraw/zinc/98/78/20/673987820.db2.gz VNBVWTDLRUMINJ-UHFFFAOYSA-N 0 3 194.278 0.610 20 30 ACEDHN C[C@H](CCC#N)N(C)[C@@H]1COC[C@H]1O 708625994 673990930 /nfs/dbraw/zinc/99/09/30/673990930.db2.gz YLBBKHDULJSWDK-OPRDCNLKSA-N 0 3 198.266 0.370 20 30 ACEDHN C#CCO[N-]C(=O)C1CC[NH+](C)CC1 709315117 673992901 /nfs/dbraw/zinc/99/29/01/673992901.db2.gz QVKLMBAQFVUJBL-UHFFFAOYSA-N 0 3 196.250 0.009 20 30 ACEDHN C[C@@H](CCC#N)N(C)[C@@H]1COC[C@H]1O 709622625 673994279 /nfs/dbraw/zinc/99/42/79/673994279.db2.gz YLBBKHDULJSWDK-IVZWLZJFSA-N 0 3 198.266 0.370 20 30 ACEDHN C#CC(=O)NC[C@@H](C)N1CCCCC1 710325940 673996352 /nfs/dbraw/zinc/99/63/52/673996352.db2.gz RLMITVWTHDAYTR-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C#CC(=O)NC[C@H](C)N1CCCCC1 710325937 673996663 /nfs/dbraw/zinc/99/66/63/673996663.db2.gz RLMITVWTHDAYTR-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCCN(C)CCNC(=O)C(C)C 767778462 674008236 /nfs/dbraw/zinc/00/82/36/674008236.db2.gz ZXIOSYUOCRKCMK-UHFFFAOYSA-N 0 3 196.294 0.714 20 30 ACEDHN CC#CC(=O)N(C)CCN1CCCC1 801150341 674010844 /nfs/dbraw/zinc/01/08/44/674010844.db2.gz QISVVEQWOYOUES-UHFFFAOYSA-N 0 3 194.278 0.564 20 30 ACEDHN C#CCCCN[C@H](C)c1cn(C)nn1 715875525 674023065 /nfs/dbraw/zinc/02/30/65/674023065.db2.gz FJVPPCZNEXKJLK-SECBINFHSA-N 0 3 192.266 0.879 20 30 ACEDHN C#CCCCN[C@@H](C)c1cn(C)nn1 715875527 674023117 /nfs/dbraw/zinc/02/31/17/674023117.db2.gz FJVPPCZNEXKJLK-VIFPVBQESA-N 0 3 192.266 0.879 20 30 ACEDHN CC#CCN(C)CCC(=O)N(C)OC 815281773 674028583 /nfs/dbraw/zinc/02/85/83/674028583.db2.gz NRNYUNPVZBKRRS-UHFFFAOYSA-N 0 3 198.266 0.351 20 30 ACEDHN C=C(C)CNCCS(=O)(=O)CC 160360050 1169259847 /nfs/dbraw/zinc/25/98/47/1169259847.db2.gz FVFPDZQVQGOMBB-UHFFFAOYSA-N 0 3 191.296 0.587 20 30 ACEDHN CC#CCNC(=O)[C@@H](N)CC(C)C 163300340 1169268541 /nfs/dbraw/zinc/26/85/41/1169268541.db2.gz QYSFUXPSEPGEBY-VIFPVBQESA-N 0 3 182.267 0.499 20 30 ACEDHN CC#CC[C@H](CO)NCc1cnc[nH]1 717709693 674049361 /nfs/dbraw/zinc/04/93/61/674049361.db2.gz KHYYNRHQXRYLCX-SECBINFHSA-N 0 3 193.250 0.274 20 30 ACEDHN CC#CC[C@@H](CO)NCc1cnc[nH]1 717709694 674049477 /nfs/dbraw/zinc/04/94/77/674049477.db2.gz KHYYNRHQXRYLCX-VIFPVBQESA-N 0 3 193.250 0.274 20 30 ACEDHN C#CC[C@H](CO)NCc1cccn1C 717762548 674050647 /nfs/dbraw/zinc/05/06/47/674050647.db2.gz UECBERHXBOKHMV-SNVBAGLBSA-N 0 3 192.262 0.499 20 30 ACEDHN C#CC[C@H](CO)NCc1ccncc1 717762825 674050661 /nfs/dbraw/zinc/05/06/61/674050661.db2.gz UQWXYGDTCPGOMB-LLVKDONJSA-N 0 3 190.246 0.555 20 30 ACEDHN C#CC[C@@H](CO)NCc1c[nH]nc1C 717762556 674050726 /nfs/dbraw/zinc/05/07/26/674050726.db2.gz UEDLPDHQFHBNFR-JTQLQIEISA-N 0 3 193.250 0.192 20 30 ACEDHN C#CC[C@H](CO)NCc1c[nH]nc1C 717762562 674050938 /nfs/dbraw/zinc/05/09/38/674050938.db2.gz UEDLPDHQFHBNFR-SNVBAGLBSA-N 0 3 193.250 0.192 20 30 ACEDHN C#CC[C@@H](CO)NCc1cccnc1 717761684 674051064 /nfs/dbraw/zinc/05/10/64/674051064.db2.gz QPGSUHYVEGVTFQ-NSHDSACASA-N 0 3 190.246 0.555 20 30 ACEDHN C#CC[C@@H](CO)NCc1cccn1C 717762485 674051150 /nfs/dbraw/zinc/05/11/50/674051150.db2.gz UECBERHXBOKHMV-JTQLQIEISA-N 0 3 192.262 0.499 20 30 ACEDHN C#CC[C@@H](CO)NCc1ccncc1 717762826 674051236 /nfs/dbraw/zinc/05/12/36/674051236.db2.gz UQWXYGDTCPGOMB-NSHDSACASA-N 0 3 190.246 0.555 20 30 ACEDHN C#C[C@@](C)(CC)NC[C@H](O)CC#N 930601519 674054712 /nfs/dbraw/zinc/05/47/12/674054712.db2.gz UUNKLXWWJGHGAS-ZJUUUORDSA-N 0 3 180.251 0.652 20 30 ACEDHN C#C[C@](C)(CC)NC[C@H](O)CC#N 930601518 674054655 /nfs/dbraw/zinc/05/46/55/674054655.db2.gz UUNKLXWWJGHGAS-NXEZZACHSA-N 0 3 180.251 0.652 20 30 ACEDHN C=C[C@@H]1OCC[C@H]1NCC[N+](=O)[O-] 930639175 674055343 /nfs/dbraw/zinc/05/53/43/674055343.db2.gz MBCUGNRFJOADFP-SFYZADRCSA-N 0 3 186.211 0.196 20 30 ACEDHN C#C[C@@H](C)NC(=O)[C@@H](N)CCCC 166821040 1169277326 /nfs/dbraw/zinc/27/73/26/1169277326.db2.gz PRCMCBAPWPDNEW-BDAKNGLRSA-N 0 3 182.267 0.642 20 30 ACEDHN C#C[C@@H](C)NC(=O)[C@H](N)CCCC 166821166 1169277671 /nfs/dbraw/zinc/27/76/71/1169277671.db2.gz PRCMCBAPWPDNEW-RKDXNWHRSA-N 0 3 182.267 0.642 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@H](N)CCCC 166820931 1169277842 /nfs/dbraw/zinc/27/78/42/1169277842.db2.gz PRCMCBAPWPDNEW-DTWKUNHWSA-N 0 3 182.267 0.642 20 30 ACEDHN C#CC(=O)N1[C@H]2CC[C@@H]1CN(C)CC2 718745128 674062969 /nfs/dbraw/zinc/06/29/69/674062969.db2.gz QKBAWVCHZMKLQM-VHSXEESVSA-N 0 3 192.262 0.315 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@@H](N)CCCC 166820820 1169280616 /nfs/dbraw/zinc/28/06/16/1169280616.db2.gz PRCMCBAPWPDNEW-IUCAKERBSA-N 0 3 182.267 0.642 20 30 ACEDHN C#CCN1CCC(C2OCCO2)CC1 719081734 674063993 /nfs/dbraw/zinc/06/39/93/674063993.db2.gz YCVCYGSHPDLPOZ-UHFFFAOYSA-N 0 3 195.262 0.705 20 30 ACEDHN C#CCN[C@@H]1CCN(C(=O)C(C)C)C1 967223582 674076547 /nfs/dbraw/zinc/07/65/47/674076547.db2.gz XORDSKSYPDNVAJ-SNVBAGLBSA-N 0 3 194.278 0.466 20 30 ACEDHN C=CCCN1CC[C@@H]1CNC(C)=O 1037981492 674076557 /nfs/dbraw/zinc/07/65/57/674076557.db2.gz SYGGIAARXQDNMO-SNVBAGLBSA-N 0 3 182.267 0.773 20 30 ACEDHN C#CCN[C@@H]1CCN(C(=O)CCC)C1 966217295 674076593 /nfs/dbraw/zinc/07/65/93/674076593.db2.gz HESLEAIYXYVSLW-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCN[C@@H]1CCN(C(=O)CC)C1 965960767 674076697 /nfs/dbraw/zinc/07/66/97/674076697.db2.gz NDMYNZQMZCDGJL-SECBINFHSA-N 0 3 180.251 0.220 20 30 ACEDHN C=CCCN1CC[C@H]1CNC(C)=O 1037981491 674076856 /nfs/dbraw/zinc/07/68/56/674076856.db2.gz SYGGIAARXQDNMO-JTQLQIEISA-N 0 3 182.267 0.773 20 30 ACEDHN C#CCN[C@@H]1CCN(C(=O)C2CC2)C1 965986302 674077144 /nfs/dbraw/zinc/07/71/44/674077144.db2.gz ZHLBLWNAPOMWCV-SNVBAGLBSA-N 0 3 192.262 0.220 20 30 ACEDHN C#CCCN1CC[C@H](NC(=O)CC)C1 1009826302 674077719 /nfs/dbraw/zinc/07/77/19/674077719.db2.gz UFYRIYNFUDQLAT-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCCN1CC[C@@H](NC(=O)CC)C1 1009826304 674077963 /nfs/dbraw/zinc/07/79/63/674077963.db2.gz UFYRIYNFUDQLAT-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C=CCN1CC[C@H](NC(C)=O)C1 1009788598 674078065 /nfs/dbraw/zinc/07/80/65/674078065.db2.gz USEISUAQOBRZBS-VIFPVBQESA-N 0 3 168.240 0.383 20 30 ACEDHN C=CCN1CC[C@@H](NC(C)=O)C1 1009788564 674078133 /nfs/dbraw/zinc/07/81/33/674078133.db2.gz USEISUAQOBRZBS-SECBINFHSA-N 0 3 168.240 0.383 20 30 ACEDHN C=CCNCc1cnc2n1CCOC2 722839034 674079314 /nfs/dbraw/zinc/07/93/14/674079314.db2.gz BBTURKCEMFYKDO-UHFFFAOYSA-N 0 3 193.250 0.689 20 30 ACEDHN CC#CCN[C@@H]1COCC[C@H]1OC 724879584 674080454 /nfs/dbraw/zinc/08/04/54/674080454.db2.gz HQUKGSOGJYWBCX-NXEZZACHSA-N 0 3 183.251 0.403 20 30 ACEDHN C=CCN1CC[C@](C)(NC(C)=O)C1 1046085591 674080565 /nfs/dbraw/zinc/08/05/65/674080565.db2.gz BXRSOGYMYZQEGG-JTQLQIEISA-N 0 3 182.267 0.773 20 30 ACEDHN C=CCN1CC[C@@](C)(NC(C)=O)C1 1046085592 674080751 /nfs/dbraw/zinc/08/07/51/674080751.db2.gz BXRSOGYMYZQEGG-SNVBAGLBSA-N 0 3 182.267 0.773 20 30 ACEDHN C#CCN1CCC[C@H](NC(C)=O)CC1 1052125372 674081968 /nfs/dbraw/zinc/08/19/68/674081968.db2.gz QABWSYAGJNGLJY-NSHDSACASA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCN1CCC[C@@H](NC(C)=O)CC1 1052125371 674082009 /nfs/dbraw/zinc/08/20/09/674082009.db2.gz QABWSYAGJNGLJY-LLVKDONJSA-N 0 3 194.278 0.610 20 30 ACEDHN C=CCNC[C@H](C)S(C)(=O)=O 235134670 1169415720 /nfs/dbraw/zinc/41/57/20/1169415720.db2.gz LSMDPGXQNYJSGM-ZETCQYMHSA-N 0 3 177.269 0.195 20 30 ACEDHN C[C@H](C#N)CN[C@H]1CCNC(=O)CC1 306942453 1169495250 /nfs/dbraw/zinc/49/52/50/1169495250.db2.gz SQYPHEAHTHGTET-RKDXNWHRSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@@H](C#N)CN[C@H]1CCNC(=O)CC1 306942451 1169495326 /nfs/dbraw/zinc/49/53/26/1169495326.db2.gz SQYPHEAHTHGTET-DTWKUNHWSA-N 0 3 195.266 0.404 20 30 ACEDHN CC#CCCN(C)[C@@H]1COC[C@H]1O 306938979 1169495914 /nfs/dbraw/zinc/49/59/14/1169495914.db2.gz KFWJOLPFOUPIRS-NXEZZACHSA-N 0 3 183.251 0.091 20 30 ACEDHN C[C@@H](C#N)CN[C@@H]1CCNC(=O)CC1 306942452 1169496106 /nfs/dbraw/zinc/49/61/06/1169496106.db2.gz SQYPHEAHTHGTET-IUCAKERBSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@H](C#N)CN[C@@H]1CCNC(=O)CC1 306942450 1169496564 /nfs/dbraw/zinc/49/65/64/1169496564.db2.gz SQYPHEAHTHGTET-BDAKNGLRSA-N 0 3 195.266 0.404 20 30 ACEDHN N#CCCN[C@H]1CCNC(=O)CC1 307333553 1169515222 /nfs/dbraw/zinc/51/52/22/1169515222.db2.gz ANKKLXCJZFOBKA-MRVPVSSYSA-N 0 3 181.239 0.158 20 30 ACEDHN N#CCCN[C@@H]1CCNC(=O)CC1 307333554 1169515584 /nfs/dbraw/zinc/51/55/84/1169515584.db2.gz ANKKLXCJZFOBKA-QMMMGPOBSA-N 0 3 181.239 0.158 20 30 ACEDHN CC(C)CNN=Cc1cnn(C)c1N 382007962 1169600034 /nfs/dbraw/zinc/60/00/34/1169600034.db2.gz BVYJPTSAUOLBDG-UHFFFAOYSA-N 0 3 195.270 0.582 20 30 ACEDHN N#CCCOCCN1CCC(O)CC1 385207939 1169611207 /nfs/dbraw/zinc/61/12/07/1169611207.db2.gz ILKOEHRVWWJMQN-UHFFFAOYSA-N 0 3 198.266 0.373 20 30 ACEDHN C=CCCCCNC(=O)[C@H](C)N 388489024 1169626100 /nfs/dbraw/zinc/62/61/00/1169626100.db2.gz FLEMFDAJKIQTAB-QMMMGPOBSA-N 0 3 170.256 0.806 20 30 ACEDHN CC(CCCCO)=Nn1cnnc1 388633465 1169630432 /nfs/dbraw/zinc/63/04/32/1169630432.db2.gz LRTXQYISKBDJHV-UHFFFAOYSA-N 0 3 182.227 0.665 20 30 ACEDHN Cn1cc(CNCCCCC#N)nn1 388816173 1169635009 /nfs/dbraw/zinc/63/50/09/1169635009.db2.gz HAPVSLZROBNURM-UHFFFAOYSA-N 0 3 193.254 0.599 20 30 ACEDHN C=C(Cl)CNCCCNC(C)=O 394811444 1169649097 /nfs/dbraw/zinc/64/90/97/1169649097.db2.gz OPVAPCWYXYYYGJ-UHFFFAOYSA-N 0 3 190.674 0.855 20 30 ACEDHN C[C@@H](CC#N)NC[C@@H]1CNC(=O)C1 398331606 1169664962 /nfs/dbraw/zinc/66/49/62/1169664962.db2.gz GDVKZCADEFWCCH-JGVFFNPUSA-N 0 3 181.239 0.014 20 30 ACEDHN C[C@@H](CC#N)NC[C@H]1CNC(=O)C1 398331608 1169665026 /nfs/dbraw/zinc/66/50/26/1169665026.db2.gz GDVKZCADEFWCCH-YUMQZZPRSA-N 0 3 181.239 0.014 20 30 ACEDHN CC[C@H](CC#N)NC[C@H]1CNC(=O)C1 398294141 1169665509 /nfs/dbraw/zinc/66/55/09/1169665509.db2.gz CGXZWPNDANIBSN-DTWKUNHWSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@H](CC#N)NC[C@H]1CNC(=O)C1 398331607 1169667009 /nfs/dbraw/zinc/66/70/09/1169667009.db2.gz GDVKZCADEFWCCH-SFYZADRCSA-N 0 3 181.239 0.014 20 30 ACEDHN CC[C@@H](CC#N)NC[C@@H]1CNC(=O)C1 398294137 1169667125 /nfs/dbraw/zinc/66/71/25/1169667125.db2.gz CGXZWPNDANIBSN-BDAKNGLRSA-N 0 3 195.266 0.404 20 30 ACEDHN CC[C@@H](CC#N)NC[C@H]1CNC(=O)C1 398294146 1169667418 /nfs/dbraw/zinc/66/74/18/1169667418.db2.gz CGXZWPNDANIBSN-IUCAKERBSA-N 0 3 195.266 0.404 20 30 ACEDHN CC[C@H](CC#N)NC[C@@H]1CNC(=O)C1 398294149 1169667504 /nfs/dbraw/zinc/66/75/04/1169667504.db2.gz CGXZWPNDANIBSN-RKDXNWHRSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@H](CC#N)NC[C@@H]1CNC(=O)C1 398331605 1169667796 /nfs/dbraw/zinc/66/77/96/1169667796.db2.gz GDVKZCADEFWCCH-HTQZYQBOSA-N 0 3 181.239 0.014 20 30 ACEDHN C#CCNC(=O)[C@@H](N)C[C@H](C)CC 400795648 1169675965 /nfs/dbraw/zinc/67/59/65/1169675965.db2.gz NTBJUSWQQDFWDD-BDAKNGLRSA-N 0 3 182.267 0.499 20 30 ACEDHN C#CCNC(=O)[C@H](N)C[C@@H](C)CC 400795664 1169676043 /nfs/dbraw/zinc/67/60/43/1169676043.db2.gz NTBJUSWQQDFWDD-DTWKUNHWSA-N 0 3 182.267 0.499 20 30 ACEDHN C#CCNC(=O)[C@H](N)C[C@H](C)CC 400795668 1169676427 /nfs/dbraw/zinc/67/64/27/1169676427.db2.gz NTBJUSWQQDFWDD-RKDXNWHRSA-N 0 3 182.267 0.499 20 30 ACEDHN C#CCNC(=O)[C@@H](N)C[C@@H](C)CC 400795666 1169677220 /nfs/dbraw/zinc/67/72/20/1169677220.db2.gz NTBJUSWQQDFWDD-IUCAKERBSA-N 0 3 182.267 0.499 20 30 ACEDHN CN(C)CC#CCNc1cnccn1 717680378 1169747991 /nfs/dbraw/zinc/74/79/91/1169747991.db2.gz XFZHWPWSAXHRBW-UHFFFAOYSA-N 0 3 190.250 0.454 20 30 ACEDHN CN(C)CC#CCNc1ncccn1 717680460 1169748456 /nfs/dbraw/zinc/74/84/56/1169748456.db2.gz YQXFGUVPCXJJAC-UHFFFAOYSA-N 0 3 190.250 0.454 20 30 ACEDHN C=CC(=O)CNC1CC1 135405947 566265412 /nfs/dbraw/zinc/26/54/12/566265412.db2.gz HYGYAEJZKRFZCQ-UHFFFAOYSA-N 0 3 125.171 0.494 20 30 ACEDHN C=C(C)C(=O)CNC1CC1 135405972 566265592 /nfs/dbraw/zinc/26/55/92/566265592.db2.gz PIYSXDCWPROQNU-UHFFFAOYSA-N 0 3 139.198 0.884 20 30 ACEDHN N#CC[C@@H](O)CN1CCC[C@H](O)CC1 1262283707 1170127650 /nfs/dbraw/zinc/12/76/50/1170127650.db2.gz UMQWEHCBEQVWDE-VHSXEESVSA-N 0 3 198.266 0.108 20 30 ACEDHN N#CC[C@@H](O)CN1CCC[C@@H](O)CC1 1262283706 1170128444 /nfs/dbraw/zinc/12/84/44/1170128444.db2.gz UMQWEHCBEQVWDE-NXEZZACHSA-N 0 3 198.266 0.108 20 30 ACEDHN N#CC[C@@H](O)CN(CCO)C1CCC1 1262272468 1170128654 /nfs/dbraw/zinc/12/86/54/1170128654.db2.gz WOLWQMPOUIWMDL-SNVBAGLBSA-N 0 3 198.266 0.108 20 30 ACEDHN C=CCC[C@@H]1CCCN1C(=O)CN 1263277903 1170142912 /nfs/dbraw/zinc/14/29/12/1170142912.db2.gz VBPHAMIARIAHBW-SECBINFHSA-N 0 3 182.267 0.902 20 30 ACEDHN C=CCC[C@H]1CCCN1C(=O)CN 1263277904 1170143345 /nfs/dbraw/zinc/14/33/45/1170143345.db2.gz VBPHAMIARIAHBW-VIFPVBQESA-N 0 3 182.267 0.902 20 30 ACEDHN C=C(CN(C)C)C(=O)N(CC)OC 1263937583 1170148616 /nfs/dbraw/zinc/14/86/16/1170148616.db2.gz JLYCEGYLJVVXAQ-UHFFFAOYSA-N 0 3 186.255 0.514 20 30 ACEDHN CCNC(=O)C(C#N)c1ccncn1 1323859689 1170219830 /nfs/dbraw/zinc/21/98/30/1170219830.db2.gz KDLNIGOLEDIZCL-ZETCQYMHSA-N 0 3 190.206 0.220 20 30 ACEDHN CCNC(=O)C(C#N)c1ccncn1 1323859687 1170220775 /nfs/dbraw/zinc/22/07/75/1170220775.db2.gz KDLNIGOLEDIZCL-SSDOTTSWSA-N 0 3 190.206 0.220 20 30 ACEDHN C#CCN(CC1CC1)CC(OC)OC 1324300208 1170223351 /nfs/dbraw/zinc/22/33/51/1170223351.db2.gz XCZIJTKMLWEFDL-UHFFFAOYSA-N 0 3 197.278 0.951 20 30 ACEDHN C#CCNC(=O)[C@H](N)C1CCCCC1 1326625392 1170242716 /nfs/dbraw/zinc/24/27/16/1170242716.db2.gz DDCVHKBKGYWDIQ-SNVBAGLBSA-N 0 3 194.278 0.643 20 30 ACEDHN N#CCC1(Cn2cc(CN)nn2)CC1 1330035464 1170273543 /nfs/dbraw/zinc/27/35/43/1170273543.db2.gz CDKMRWPXCXSNDI-UHFFFAOYSA-N 0 3 191.238 0.431 20 30 ACEDHN C[C@@H](CC#N)NCCc1c[nH]nn1 1330670936 1170282562 /nfs/dbraw/zinc/28/25/62/1170282562.db2.gz JKWFNVCYEYHVDO-ZETCQYMHSA-N 0 3 179.227 0.239 20 30 ACEDHN C[C@H](CC#N)NCCc1c[nH]nn1 1330670935 1170282909 /nfs/dbraw/zinc/28/29/09/1170282909.db2.gz JKWFNVCYEYHVDO-SSDOTTSWSA-N 0 3 179.227 0.239 20 30 ACEDHN CC1CC([NH2+][C@H]2CCCN([O-])C2=O)C1 1331550369 1170292920 /nfs/dbraw/zinc/29/29/20/1170292920.db2.gz YZWNKPJKHZKJLH-HACHORDNSA-N 0 3 198.266 0.755 20 30 ACEDHN CC1CC([NH2+][C@@H]2CCCN([O-])C2=O)C1 1331550368 1170294211 /nfs/dbraw/zinc/29/42/11/1170294211.db2.gz YZWNKPJKHZKJLH-AMDVSUOASA-N 0 3 198.266 0.755 20 30 ACEDHN C#CCN1CCC2(CCNC2=O)CC1 1333469418 1170325934 /nfs/dbraw/zinc/32/59/34/1170325934.db2.gz BNACUVLFRQHNJE-UHFFFAOYSA-N 0 3 192.262 0.222 20 30 ACEDHN CN(C[C@H](O)CC#N)CC1(C)COC1 1333651474 1170329310 /nfs/dbraw/zinc/32/93/10/1170329310.db2.gz PYIDBSOMILEDTC-SECBINFHSA-N 0 3 198.266 0.229 20 30 ACEDHN C#C[C@H](N[C@@H](CC)CO)[C@@H]1CCCO1 1334094758 1170336581 /nfs/dbraw/zinc/33/65/81/1170336581.db2.gz XFECBBRHCBCWMX-DCAQKATOSA-N 0 3 197.278 0.528 20 30 ACEDHN C#C[C@H](N[C@H](CC)CO)[C@@H]1CCCO1 1334094762 1170337399 /nfs/dbraw/zinc/33/73/99/1170337399.db2.gz XFECBBRHCBCWMX-VWYCJHECSA-N 0 3 197.278 0.528 20 30 ACEDHN C#C[C@H](N[C@@H](CC)CO)[C@H]1CCCO1 1334094759 1170337986 /nfs/dbraw/zinc/33/79/86/1170337986.db2.gz XFECBBRHCBCWMX-GARJFASQSA-N 0 3 197.278 0.528 20 30 ACEDHN C#C[C@H](N[C@H](CC)CO)[C@H]1CCCO1 1334094760 1170338579 /nfs/dbraw/zinc/33/85/79/1170338579.db2.gz XFECBBRHCBCWMX-OUAUKWLOSA-N 0 3 197.278 0.528 20 30 ACEDHN CN(C[C@H](O)CC#N)CC1(O)CCC1 1334072522 1170338596 /nfs/dbraw/zinc/33/85/96/1170338596.db2.gz YBXFAUAAMPWGIJ-SECBINFHSA-N 0 3 198.266 0.108 20 30 ACEDHN C[C@@H](C#N)CNC1CCN(C=O)CC1 1334985633 1170346048 /nfs/dbraw/zinc/34/60/48/1170346048.db2.gz SJOHZAYUOMHVLN-VIFPVBQESA-N 0 3 195.266 0.356 20 30 ACEDHN C[C@H](C#N)CNC1CCN(C=O)CC1 1334985631 1170348943 /nfs/dbraw/zinc/34/89/43/1170348943.db2.gz SJOHZAYUOMHVLN-SECBINFHSA-N 0 3 195.266 0.356 20 30 ACEDHN CC[C@@]1(O)CCN(C[C@H](O)CC#N)C1 1335840336 1170357945 /nfs/dbraw/zinc/35/79/45/1170357945.db2.gz RLIRFLSVBBAKGQ-NXEZZACHSA-N 0 3 198.266 0.108 20 30 ACEDHN CC[C@]1(O)CCN(C[C@H](O)CC#N)C1 1335840423 1170359555 /nfs/dbraw/zinc/35/95/55/1170359555.db2.gz RLIRFLSVBBAKGQ-ZJUUUORDSA-N 0 3 198.266 0.108 20 30 ACEDHN CC#CC(=O)NC[C@@H]1CCCCN1C 1336205675 1170369009 /nfs/dbraw/zinc/36/90/09/1170369009.db2.gz ZVJZVXJEXDBPGS-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CC(=O)NC[C@H]1CCCCN1C 1336205676 1170370070 /nfs/dbraw/zinc/37/00/70/1170370070.db2.gz ZVJZVXJEXDBPGS-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C=CCN(C)C(COC)COC 1341156495 1170432581 /nfs/dbraw/zinc/43/25/81/1170432581.db2.gz SXCNTARJEXLGEW-UHFFFAOYSA-N 0 3 173.256 0.766 20 30 ACEDHN C#CCN(C)CCOC1CC1 1341344771 1170434571 /nfs/dbraw/zinc/43/45/71/1170434571.db2.gz KAAWEFLMTOAWCY-UHFFFAOYSA-N 0 3 153.225 0.730 20 30 ACEDHN C#CC(C)(C)N(C)C[C@H](O)[C@@H](C)O 1341377976 1170434851 /nfs/dbraw/zinc/43/48/51/1170434851.db2.gz YASONJGPPVTZNZ-BDAKNGLRSA-N 0 3 185.267 0.072 20 30 ACEDHN C#CC(C)(C)N(C)C[C@H](O)[C@H](C)O 1341377979 1170435403 /nfs/dbraw/zinc/43/54/03/1170435403.db2.gz YASONJGPPVTZNZ-IUCAKERBSA-N 0 3 185.267 0.072 20 30 ACEDHN C#CC(C)(C)N(C)C[C@@H](O)[C@H](C)O 1341377977 1170435738 /nfs/dbraw/zinc/43/57/38/1170435738.db2.gz YASONJGPPVTZNZ-DTWKUNHWSA-N 0 3 185.267 0.072 20 30 ACEDHN C#CC(C)(C)N(C)C[C@@H](O)[C@@H](C)O 1341377980 1170435964 /nfs/dbraw/zinc/43/59/64/1170435964.db2.gz YASONJGPPVTZNZ-RKDXNWHRSA-N 0 3 185.267 0.072 20 30 ACEDHN Cn1ccnc1C(C#N)C(=O)CCF 1342924838 1170451656 /nfs/dbraw/zinc/45/16/56/1170451656.db2.gz OGAQAIGHIQAAIZ-SSDOTTSWSA-N 0 3 195.197 0.956 20 30 ACEDHN Cn1ccnc1C(C#N)C(=O)CCF 1342924839 1170452827 /nfs/dbraw/zinc/45/28/27/1170452827.db2.gz OGAQAIGHIQAAIZ-ZETCQYMHSA-N 0 3 195.197 0.956 20 30 ACEDHN C=CCCC[C@@H](N)C(=O)N(C)C 1343458197 1170456402 /nfs/dbraw/zinc/45/64/02/1170456402.db2.gz KOEADLZHTUWSPT-MRVPVSSYSA-N 0 3 170.256 0.758 20 30 ACEDHN C=CCCC[C@H](N)C(=O)N(C)C 1343458198 1170456948 /nfs/dbraw/zinc/45/69/48/1170456948.db2.gz KOEADLZHTUWSPT-QMMMGPOBSA-N 0 3 170.256 0.758 20 30 ACEDHN C#CCNC(=O)[C@@H](N)CCCC=C 1343907947 1170460452 /nfs/dbraw/zinc/46/04/52/1170460452.db2.gz PLAKUXDBLCBXOY-VIFPVBQESA-N 0 3 180.251 0.419 20 30 ACEDHN C#CCNC(=O)[C@H](N)CCCC=C 1343907946 1170460600 /nfs/dbraw/zinc/46/06/00/1170460600.db2.gz PLAKUXDBLCBXOY-SECBINFHSA-N 0 3 180.251 0.419 20 30 ACEDHN CC#CCNCCC(=O)N(C)OC 1346236874 1170478797 /nfs/dbraw/zinc/47/87/97/1170478797.db2.gz LQOQDRQXXSMRDG-UHFFFAOYSA-N 0 3 184.239 0.009 20 30 ACEDHN C=C(CC)C(=O)NOCCN(C)C 1348695833 1170504356 /nfs/dbraw/zinc/50/43/56/1170504356.db2.gz MZHGDVCYAAYXRA-UHFFFAOYSA-N 0 3 186.255 0.562 20 30 ACEDHN C=C(CC)C(=O)N(C)CCN(C)C 1349176143 1170508491 /nfs/dbraw/zinc/50/84/91/1170508491.db2.gz NFGHYUUZQMLLBL-UHFFFAOYSA-N 0 3 184.283 0.973 20 30 ACEDHN C[C@H](N)c1cn(CC2(C#N)CC2)nn1 1352992346 1170534952 /nfs/dbraw/zinc/53/49/52/1170534952.db2.gz MSHCXELFUGELTI-ZETCQYMHSA-N 0 3 191.238 0.602 20 30 ACEDHN C[C@@H](N)c1cn(CC2(C#N)CC2)nn1 1352992345 1170535447 /nfs/dbraw/zinc/53/54/47/1170535447.db2.gz MSHCXELFUGELTI-SSDOTTSWSA-N 0 3 191.238 0.602 20 30 ACEDHN C=C[C@@H](C)NCC[N+](=O)[O-] 1353302611 1170536433 /nfs/dbraw/zinc/53/64/33/1170536433.db2.gz ZICKCVQVXGFPQI-ZCFIWIBFSA-N 0 3 144.174 0.427 20 30 ACEDHN C=C[C@H](C)NCC[N+](=O)[O-] 1353302597 1170537782 /nfs/dbraw/zinc/53/77/82/1170537782.db2.gz ZICKCVQVXGFPQI-LURJTMIESA-N 0 3 144.174 0.427 20 30 ACEDHN C=CCCC[C@@H](N)C(=O)N(C)OC 1353434287 1170539825 /nfs/dbraw/zinc/53/98/25/1170539825.db2.gz XWAJZCASVJWIJM-MRVPVSSYSA-N 0 3 186.255 0.690 20 30 ACEDHN C=CCCC[C@H](N)C(=O)N(C)OC 1353434289 1170540961 /nfs/dbraw/zinc/54/09/61/1170540961.db2.gz XWAJZCASVJWIJM-QMMMGPOBSA-N 0 3 186.255 0.690 20 30 ACEDHN CCCCN([O-])C(=O)[C@@H]([NH3+])C(C)C 1573734955 1170675272 /nfs/dbraw/zinc/67/52/72/1170675272.db2.gz AMIOKUMFIQUNQP-QMMMGPOBSA-N 0 3 188.271 0.988 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)NC 1574066928 1170678233 /nfs/dbraw/zinc/67/82/33/1170678233.db2.gz DWPAEAMQPDVKMT-ZCFIWIBFSA-N 0 3 142.202 0.026 20 30 ACEDHN C#C[C@H](C)N(C)C(=O)[C@@H](N)CC(C)C 1574067055 1170678270 /nfs/dbraw/zinc/67/82/70/1170678270.db2.gz GJZQASLRKXOOKT-UWVGGRQHSA-N 0 3 196.294 0.840 20 30 ACEDHN C=C[C@H](C)NC(=O)[C@H](N)CC(=C)C 1574066888 1170678355 /nfs/dbraw/zinc/67/83/55/1170678355.db2.gz CMDYANVCITVDLX-DTWKUNHWSA-N 0 3 182.267 0.971 20 30 ACEDHN C=C[C@@H](C)NC(=O)[C@H](N)CC(=C)C 1574066890 1170678324 /nfs/dbraw/zinc/67/83/24/1170678324.db2.gz CMDYANVCITVDLX-RKDXNWHRSA-N 0 3 182.267 0.971 20 30 ACEDHN CC#CCN(C)C(=O)[C@@H](N)C(C)(C)C 1574067653 1170678682 /nfs/dbraw/zinc/67/86/82/1170678682.db2.gz ZDRPFNKVEOHBOK-SECBINFHSA-N 0 3 196.294 0.842 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)N1CC(F)C1 1574066859 1170679011 /nfs/dbraw/zinc/67/90/11/1170679011.db2.gz BIURTINHLLFUDE-MRVPVSSYSA-N 0 3 186.230 0.460 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)NCC1CC1 1574066908 1170679060 /nfs/dbraw/zinc/67/90/60/1170679060.db2.gz DIXJGVHVMLDSIX-VIFPVBQESA-N 0 3 182.267 0.806 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)NC1(C)COC1 1574067022 1170679100 /nfs/dbraw/zinc/67/91/00/1170679100.db2.gz FZGNLQKVWKQPKS-QMMMGPOBSA-N 0 3 198.266 0.185 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)N1CC[C@H]1C 1574067169 1170679287 /nfs/dbraw/zinc/67/92/87/1170679287.db2.gz LGJCCVPGABZAAF-RKDXNWHRSA-N 0 3 182.267 0.901 20 30 ACEDHN C=C[C@@H](C)NC(=O)[C@@H](N)CC(=C)C 1574066887 1170679379 /nfs/dbraw/zinc/67/93/79/1170679379.db2.gz CMDYANVCITVDLX-BDAKNGLRSA-N 0 3 182.267 0.971 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)N1CC[C@@H]1C 1574067168 1170679386 /nfs/dbraw/zinc/67/93/86/1170679386.db2.gz LGJCCVPGABZAAF-IUCAKERBSA-N 0 3 182.267 0.901 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)NC 1574066927 1170679428 /nfs/dbraw/zinc/67/94/28/1170679428.db2.gz DWPAEAMQPDVKMT-LURJTMIESA-N 0 3 142.202 0.026 20 30 ACEDHN C#C[C@@H](C)N(C)C(=O)[C@@H](N)CC(C)C 1574067057 1170679483 /nfs/dbraw/zinc/67/94/83/1170679483.db2.gz GJZQASLRKXOOKT-ZJUUUORDSA-N 0 3 196.294 0.840 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)NCC1CC1 1574066907 1170679502 /nfs/dbraw/zinc/67/95/02/1170679502.db2.gz DIXJGVHVMLDSIX-SECBINFHSA-N 0 3 182.267 0.806 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)N1CC[C@@H]1C 1574067167 1170679549 /nfs/dbraw/zinc/67/95/49/1170679549.db2.gz LGJCCVPGABZAAF-DTWKUNHWSA-N 0 3 182.267 0.901 20 30 ACEDHN C=C[C@H](C)NC(=O)[C@@H](N)CC(=C)C 1574066889 1170679606 /nfs/dbraw/zinc/67/96/06/1170679606.db2.gz CMDYANVCITVDLX-IUCAKERBSA-N 0 3 182.267 0.971 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)N(C)C 1574066879 1170679626 /nfs/dbraw/zinc/67/96/26/1170679626.db2.gz CGOFIYJRWRSIGM-SSDOTTSWSA-N 0 3 156.229 0.368 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)N1CC(F)C1 1574066860 1170679843 /nfs/dbraw/zinc/67/98/43/1170679843.db2.gz BIURTINHLLFUDE-QMMMGPOBSA-N 0 3 186.230 0.460 20 30 ACEDHN C#CCCNC(=O)[C@@H](N)CC(=C)C 1574067082 1170679930 /nfs/dbraw/zinc/67/99/30/1170679930.db2.gz GVOGZXSPDGSEBP-VIFPVBQESA-N 0 3 180.251 0.419 20 30 ACEDHN C#CCCNC(=O)[C@H](N)CC(=C)C 1574067081 1170679959 /nfs/dbraw/zinc/67/99/59/1170679959.db2.gz GVOGZXSPDGSEBP-SECBINFHSA-N 0 3 180.251 0.419 20 30 ACEDHN C#CCC1(NC(=O)[C@@H](C)N)CCC1 1574067176 1170680002 /nfs/dbraw/zinc/68/00/02/1170680002.db2.gz LIWQDUZAUQVSDR-MRVPVSSYSA-N 0 3 180.251 0.396 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)N(C)C1CC1 1574067129 1170680105 /nfs/dbraw/zinc/68/01/05/1170680105.db2.gz JWCPNZVCVMOYDP-SECBINFHSA-N 0 3 182.267 0.901 20 30 ACEDHN CC#CCN(C)C(=O)[C@H](N)CC(C)C 1574067463 1170680214 /nfs/dbraw/zinc/68/02/14/1170680214.db2.gz SOLUPEWKORBZDB-SNVBAGLBSA-N 0 3 196.294 0.842 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)N(C)C 1574066880 1170680291 /nfs/dbraw/zinc/68/02/91/1170680291.db2.gz CGOFIYJRWRSIGM-ZETCQYMHSA-N 0 3 156.229 0.368 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)N(C)C1CC1 1574067130 1170680346 /nfs/dbraw/zinc/68/03/46/1170680346.db2.gz JWCPNZVCVMOYDP-VIFPVBQESA-N 0 3 182.267 0.901 20 30 ACEDHN C=C(C)C[C@@H](N)C(=O)NC1(C)COC1 1574067020 1170680372 /nfs/dbraw/zinc/68/03/72/1170680372.db2.gz FZGNLQKVWKQPKS-MRVPVSSYSA-N 0 3 198.266 0.185 20 30 ACEDHN C=C(C)C[C@H](N)C(=O)N1CC[C@H]1C 1574067166 1170680410 /nfs/dbraw/zinc/68/04/10/1170680410.db2.gz LGJCCVPGABZAAF-BDAKNGLRSA-N 0 3 182.267 0.901 20 30 ACEDHN CC[C@H](C)[C@H](N)C(=O)N1CC(C#N)C1 1574080995 1170681160 /nfs/dbraw/zinc/68/11/60/1170681160.db2.gz YWWGPNXANGMAPJ-CBAPKCEASA-N 0 3 195.266 0.342 20 30 ACEDHN C#C[C@@H](NC(=O)OC1CNC1)C(C)C 1574505542 1170682438 /nfs/dbraw/zinc/68/24/38/1170682438.db2.gz TWOUWHWDJCYNJG-SECBINFHSA-N 0 3 196.250 0.342 20 30 ACEDHN C#C[C@H](NC(=O)OC1CNC1)C(C)C 1574505543 1170683618 /nfs/dbraw/zinc/68/36/18/1170683618.db2.gz TWOUWHWDJCYNJG-VIFPVBQESA-N 0 3 196.250 0.342 20 30 ACEDHN C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H](N)CC 1574960096 1170685034 /nfs/dbraw/zinc/68/50/34/1170685034.db2.gz NWRXBXKXZUDYBH-YIZRAAEISA-N 0 3 198.266 0.183 20 30 ACEDHN C[C@@H](C#N)C(=O)N1CC[C@@H](F)[C@H](N)C1 1575045058 1170685726 /nfs/dbraw/zinc/68/57/26/1170685726.db2.gz BLQIHEGPANDIIH-XLPZGREQSA-N 0 3 199.229 0.044 20 30 ACEDHN C[C@H](C#N)C(=O)N1CC[C@@H](F)[C@H](N)C1 1575045057 1170686028 /nfs/dbraw/zinc/68/60/28/1170686028.db2.gz BLQIHEGPANDIIH-BWZBUEFSSA-N 0 3 199.229 0.044 20 30 ACEDHN CCCC[C@H](N)C(=O)N(C)[C@H](C)C#N 1577400828 1170714941 /nfs/dbraw/zinc/71/49/41/1170714941.db2.gz KHICHRVMKNXSPA-BDAKNGLRSA-N 0 3 197.282 0.874 20 30 ACEDHN CCCC[C@@H](N)C(=O)N(C)[C@H](C)C#N 1577400831 1170715467 /nfs/dbraw/zinc/71/54/67/1170715467.db2.gz KHICHRVMKNXSPA-RKDXNWHRSA-N 0 3 197.282 0.874 20 30 ACEDHN CCCC[C@@H](N)C(=O)N(CC)CC#N 1577400810 1170715554 /nfs/dbraw/zinc/71/55/54/1170715554.db2.gz JWGDGDMPVVBJTI-SECBINFHSA-N 0 3 197.282 0.876 20 30 ACEDHN CCCC[C@@H](N)C(=O)N(C)[C@@H](C)C#N 1577400829 1170716241 /nfs/dbraw/zinc/71/62/41/1170716241.db2.gz KHICHRVMKNXSPA-DTWKUNHWSA-N 0 3 197.282 0.874 20 30 ACEDHN CCCC[C@H](N)C(=O)N(CC)CC#N 1577400811 1170716279 /nfs/dbraw/zinc/71/62/79/1170716279.db2.gz JWGDGDMPVVBJTI-VIFPVBQESA-N 0 3 197.282 0.876 20 30 ACEDHN CCCCN([O-])C(=O)[C@H]1C[C@H]1[NH3+] 1577458167 1170716323 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CCNC(=O)CN[C@H]1CC[C@@H](C#N)C1 308566610 573384760 /nfs/dbraw/zinc/38/47/60/573384760.db2.gz AUJNTUNBNYTPGU-BDAKNGLRSA-N 0 3 195.266 0.404 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@H](CC)N(C)C 308372391 573384829 /nfs/dbraw/zinc/38/48/29/573384829.db2.gz QQEPFRMADBVLIF-IUCAKERBSA-N 0 3 182.267 0.465 20 30 ACEDHN C#C[C@H](C)N(C)CCCCO 393630447 573390771 /nfs/dbraw/zinc/39/07/71/573390771.db2.gz IIKAXJYNXQGZGE-VIFPVBQESA-N 0 3 155.241 0.712 20 30 ACEDHN C#CCCCN(C)[C@H]1CCN(C)C1=O 690185502 573405476 /nfs/dbraw/zinc/40/54/76/573405476.db2.gz LWGHNBZXSGNJAE-JTQLQIEISA-N 0 3 194.278 0.562 20 30 ACEDHN N/C(=N\O)[C@H](N)C1CCCCC1 83119220 573408536 /nfs/dbraw/zinc/40/85/36/573408536.db2.gz UZTRFMDJGYFTDU-SSDOTTSWSA-N 0 3 171.244 0.640 20 30 ACEDHN CCC(N)(CC)/C(N)=N/O 83119224 573408840 /nfs/dbraw/zinc/40/88/40/573408840.db2.gz OVYKGVDNDSXNHH-UHFFFAOYSA-N 0 3 145.206 0.250 20 30 ACEDHN N/C(=N/O)C1(N)CCCCC1 83119233 573411188 /nfs/dbraw/zinc/41/11/88/573411188.db2.gz QCPHXTGCAVVFRV-UHFFFAOYSA-N 0 3 157.217 0.394 20 30 ACEDHN N/C(=N/O)C1(N)CCCCCC1 83119236 573413937 /nfs/dbraw/zinc/41/39/37/573413937.db2.gz JCFDFJQCNGMWKG-UHFFFAOYSA-N 0 3 171.244 0.785 20 30 ACEDHN C#CCN[C@@H](C)Cn1cccn1 50522084 573441623 /nfs/dbraw/zinc/44/16/23/573441623.db2.gz NVJACRBEWVYZAU-VIFPVBQESA-N 0 3 163.224 0.494 20 30 ACEDHN C#C[C@H](N[C@@H](C)COC)[C@H]1CCCO1 308588928 573449548 /nfs/dbraw/zinc/44/95/48/573449548.db2.gz JLXCSIMGTJYHNU-GARJFASQSA-N 0 3 197.278 0.792 20 30 ACEDHN C#C[C@H](N[C@H](C)COC)[C@@H]1CCCO1 308588930 573449745 /nfs/dbraw/zinc/44/97/45/573449745.db2.gz JLXCSIMGTJYHNU-VWYCJHECSA-N 0 3 197.278 0.792 20 30 ACEDHN C#C[C@H](N[C@@H](C)COC)[C@@H]1CCCO1 308588927 573450559 /nfs/dbraw/zinc/45/05/59/573450559.db2.gz JLXCSIMGTJYHNU-DCAQKATOSA-N 0 3 197.278 0.792 20 30 ACEDHN C#C[C@H](N[C@H](C)COC)[C@H]1CCCO1 308588929 573450585 /nfs/dbraw/zinc/45/05/85/573450585.db2.gz JLXCSIMGTJYHNU-OUAUKWLOSA-N 0 3 197.278 0.792 20 30 ACEDHN N#CC[C@@H](O)CN1CCCC1 142646464 573459042 /nfs/dbraw/zinc/45/90/42/573459042.db2.gz AMJAYWLGVUVHFT-MRVPVSSYSA-N 0 3 154.213 0.357 20 30 ACEDHN CC#CCN[C@@H](CC(=O)OC)C1CC1 308630199 573551085 /nfs/dbraw/zinc/55/10/85/573551085.db2.gz YOPDBXYVGWIXNF-JTQLQIEISA-N 0 3 195.262 0.941 20 30 ACEDHN CC#CCN[C@H](CC(=O)OC)C1CC1 308630200 573552888 /nfs/dbraw/zinc/55/28/88/573552888.db2.gz YOPDBXYVGWIXNF-SNVBAGLBSA-N 0 3 195.262 0.941 20 30 ACEDHN C=CCN1CCC[C@@H]1CNC(C)=O 80450342 573578396 /nfs/dbraw/zinc/57/83/96/573578396.db2.gz RNQUZKYMGGTFRU-SNVBAGLBSA-N 0 3 182.267 0.773 20 30 ACEDHN C#CCN(C)CCCC(=O)OCC 308404525 573589806 /nfs/dbraw/zinc/58/98/06/573589806.db2.gz IWMJVDYECXGDCN-UHFFFAOYSA-N 0 3 183.251 0.895 20 30 ACEDHN C#CCCCN(C)[C@@H]1CCNC1=O 308407350 573619206 /nfs/dbraw/zinc/61/92/06/573619206.db2.gz KEFKQRQZKAAMTK-SECBINFHSA-N 0 3 180.251 0.220 20 30 ACEDHN CC[C@](C)(N)C(=O)NCCCC#N 86806120 573623235 /nfs/dbraw/zinc/62/32/35/573623235.db2.gz NHJCYMWSEJSCAJ-VIFPVBQESA-N 0 3 183.255 0.534 20 30 ACEDHN C#CCN(CCO)C1CCOCC1 308409658 573631135 /nfs/dbraw/zinc/63/11/35/573631135.db2.gz NRWJCRJOZGASCV-UHFFFAOYSA-N 0 3 183.251 0.093 20 30 ACEDHN C=C[C@H](CO)N[C@H]1COC[C@@H]1CC 717524201 573659983 /nfs/dbraw/zinc/65/99/83/573659983.db2.gz ABXGQYDTEAFVRD-AEJSXWLSSA-N 0 3 185.267 0.548 20 30 ACEDHN C=C[C@H](CO)N[C@H]1COC[C@H]1CC 717524206 573660877 /nfs/dbraw/zinc/66/08/77/573660877.db2.gz ABXGQYDTEAFVRD-BBBLOLIVSA-N 0 3 185.267 0.548 20 30 ACEDHN C=C[C@H](CO)N[C@@H]1COC[C@@H]1CC 717524207 573660993 /nfs/dbraw/zinc/66/09/93/573660993.db2.gz ABXGQYDTEAFVRD-IVZWLZJFSA-N 0 3 185.267 0.548 20 30 ACEDHN C=C[C@H](CO)N[C@@H]1COC[C@H]1CC 717524210 573661832 /nfs/dbraw/zinc/66/18/32/573661832.db2.gz ABXGQYDTEAFVRD-OPRDCNLKSA-N 0 3 185.267 0.548 20 30 ACEDHN N#CCCCCNC1(C(N)=O)CC1 308413533 573674531 /nfs/dbraw/zinc/67/45/31/573674531.db2.gz PNGAODKVWXUYSH-UHFFFAOYSA-N 0 3 181.239 0.288 20 30 ACEDHN N=C(N)N=NC1CCC[C@@H]1CCF 308415642 573685331 /nfs/dbraw/zinc/68/53/31/573685331.db2.gz QQWVOJLBXSUQIP-ZCFIWIBFSA-N 0 3 186.234 0.985 20 30 ACEDHN COCC(C)(C)C=Nn1cnnc1 308425514 573701501 /nfs/dbraw/zinc/70/15/01/573701501.db2.gz QYORKHUVWOEEKO-UHFFFAOYSA-N 0 3 182.227 0.785 20 30 ACEDHN C#CCN(CCOCCO)C(C)C 393556541 573729639 /nfs/dbraw/zinc/72/96/39/573729639.db2.gz UKNLLPXFFYTHCH-UHFFFAOYSA-N 0 3 185.267 0.339 20 30 ACEDHN CCCCC(COC)N=NC(=N)N 308426722 573730061 /nfs/dbraw/zinc/73/00/61/573730061.db2.gz ROWWYBHLXBWYNV-UHFFFAOYSA-N 0 3 186.259 0.662 20 30 ACEDHN C#CCN1CCC(OCCO)CC1 126902986 573737023 /nfs/dbraw/zinc/73/70/23/573737023.db2.gz BZXLSJUWCBZVBL-UHFFFAOYSA-N 0 3 183.251 0.093 20 30 ACEDHN C#C[C@H](NC[C@H](O)CC)[C@@H]1CCCO1 308713687 573769266 /nfs/dbraw/zinc/76/92/66/573769266.db2.gz AGKIZGQUJVCCPY-VWYCJHECSA-N 0 3 197.278 0.528 20 30 ACEDHN CCCC[C@@H](N)C(=O)NCC#N 40860057 573769050 /nfs/dbraw/zinc/76/90/50/573769050.db2.gz SISAMCHQSQCJDY-SSDOTTSWSA-N 0 3 169.228 0.144 20 30 ACEDHN C#CCN[C@H](C)[C@@H](C)C(=O)OCC 308437036 573785482 /nfs/dbraw/zinc/78/54/82/573785482.db2.gz XENNVGGMJIPARF-RKDXNWHRSA-N 0 3 183.251 0.797 20 30 ACEDHN C#CCN[C@@H](C)[C@@H](C)C(=O)OCC 308437033 573785016 /nfs/dbraw/zinc/78/50/16/573785016.db2.gz XENNVGGMJIPARF-BDAKNGLRSA-N 0 3 183.251 0.797 20 30 ACEDHN C#CCN[C@@H](C)[C@H](C)C(=O)OCC 308437035 573785840 /nfs/dbraw/zinc/78/58/40/573785840.db2.gz XENNVGGMJIPARF-IUCAKERBSA-N 0 3 183.251 0.797 20 30 ACEDHN C#CCN[C@H]1CCOC[C@H]1OCC 308434271 573787916 /nfs/dbraw/zinc/78/79/16/573787916.db2.gz VGEQOXGGPHNQRX-VHSXEESVSA-N 0 3 183.251 0.403 20 30 ACEDHN CN(CCC#N)C(=O)C(C)(C)N 40920394 573788969 /nfs/dbraw/zinc/78/89/69/573788969.db2.gz LPRUDZQTGDYAPT-UHFFFAOYSA-N 0 3 169.228 0.096 20 30 ACEDHN C#CCN[C@H]1CCOC[C@@H]1OCC 308434268 573789442 /nfs/dbraw/zinc/78/94/42/573789442.db2.gz VGEQOXGGPHNQRX-UWVGGRQHSA-N 0 3 183.251 0.403 20 30 ACEDHN C#CCN[C@@H]1CCOC[C@H]1OCC 308434265 573789469 /nfs/dbraw/zinc/78/94/69/573789469.db2.gz VGEQOXGGPHNQRX-NXEZZACHSA-N 0 3 183.251 0.403 20 30 ACEDHN C#CCN[C@@H]1CCOC[C@@H]1OCC 308434273 573790691 /nfs/dbraw/zinc/79/06/91/573790691.db2.gz VGEQOXGGPHNQRX-ZJUUUORDSA-N 0 3 183.251 0.403 20 30 ACEDHN C[C@H](O)[C@@H](C)N1CCC(C#N)CC1 87130935 573793293 /nfs/dbraw/zinc/79/32/93/573793293.db2.gz LIHIYCOZROBMMR-BDAKNGLRSA-N 0 3 182.267 0.991 20 30 ACEDHN C=C[C@H](COC)NC1CC(OC)C1 308443441 573800671 /nfs/dbraw/zinc/80/06/71/573800671.db2.gz ZZLYSKGJQCWSNQ-XNWIYYODSA-N 0 3 185.267 0.954 20 30 ACEDHN C=CCN(C(=O)CNCC)C1CC1 131294208 573813518 /nfs/dbraw/zinc/81/35/18/573813518.db2.gz SRAIPEHLLSOLAB-UHFFFAOYSA-N 0 3 182.267 0.773 20 30 ACEDHN C#CC(=O)N(C)CCN1CCCC1 308471507 573956159 /nfs/dbraw/zinc/95/61/59/573956159.db2.gz KQYVOTHOEZYRQM-UHFFFAOYSA-N 0 3 180.251 0.174 20 30 ACEDHN CCC#C[C@@H](C)N(C)CCOCCO 669707282 486732659 /nfs/dbraw/zinc/73/26/59/486732659.db2.gz KCNLVBVTIGDXRY-LLVKDONJSA-N 0 3 199.294 0.729 20 30 ACEDHN C=CCN(C)CCN1CCO[C@@H](C)C1 669693042 486732677 /nfs/dbraw/zinc/73/26/77/486732677.db2.gz ZKBMSGADVPKVKZ-NSHDSACASA-N 0 3 198.310 0.825 20 30 ACEDHN C=CCN(C)CCN1CCO[C@H](C)C1 669693041 486732989 /nfs/dbraw/zinc/73/29/89/486732989.db2.gz ZKBMSGADVPKVKZ-LLVKDONJSA-N 0 3 198.310 0.825 20 30 ACEDHN CCC#C[C@H](C)N(C)CCOCCO 669707283 486733022 /nfs/dbraw/zinc/73/30/22/486733022.db2.gz KCNLVBVTIGDXRY-NSHDSACASA-N 0 3 199.294 0.729 20 30 ACEDHN COCC#CCN(C)[C@H]1CCCOC1 671704368 486753118 /nfs/dbraw/zinc/75/31/18/486753118.db2.gz YBGUWTXEAHIPBF-NSHDSACASA-N 0 3 197.278 0.747 20 30 ACEDHN COCC#CCN(C)[C@@H]1CCCOC1 671704367 486753510 /nfs/dbraw/zinc/75/35/10/486753510.db2.gz YBGUWTXEAHIPBF-LLVKDONJSA-N 0 3 197.278 0.747 20 30 ACEDHN CC#CCN(C)C[C@@H](C)OC 671737085 486755536 /nfs/dbraw/zinc/75/55/36/486755536.db2.gz VDWKJDTVBQTECJ-SECBINFHSA-N 0 3 155.241 0.976 20 30 ACEDHN CC#CCN(C)C[C@H](C)OC 671737086 486755982 /nfs/dbraw/zinc/75/59/82/486755982.db2.gz VDWKJDTVBQTECJ-VIFPVBQESA-N 0 3 155.241 0.976 20 30 ACEDHN COCC#CCN(C)C[C@@H](C)OC 671737428 486756232 /nfs/dbraw/zinc/75/62/32/486756232.db2.gz WYYJVGPUUFEVOI-SNVBAGLBSA-N 0 3 185.267 0.603 20 30 ACEDHN COCC#CCN(C)C[C@H](C)OC 671737427 486756449 /nfs/dbraw/zinc/75/64/49/486756449.db2.gz WYYJVGPUUFEVOI-JTQLQIEISA-N 0 3 185.267 0.603 20 30 ACEDHN CC[C@@H](C)N(CC#CCOC)CCO 672568428 486769421 /nfs/dbraw/zinc/76/94/21/486769421.db2.gz ZLXCHYAHPQVYOD-LLVKDONJSA-N 0 3 199.294 0.729 20 30 ACEDHN CC[C@H](C)N(CC#CCOC)CCO 672568429 486769322 /nfs/dbraw/zinc/76/93/22/486769322.db2.gz ZLXCHYAHPQVYOD-NSHDSACASA-N 0 3 199.294 0.729 20 30 ACEDHN C=C[C@@H](C)NC(=O)N[C@@H](C)CN(C)C 673186607 486772616 /nfs/dbraw/zinc/77/26/16/486772616.db2.gz JYNMGLQAMXVFNP-BDAKNGLRSA-N 0 3 199.298 0.810 20 30 ACEDHN C=C[C@H](C)NC(=O)N[C@@H](C)CN(C)C 673186608 486772668 /nfs/dbraw/zinc/77/26/68/486772668.db2.gz JYNMGLQAMXVFNP-IUCAKERBSA-N 0 3 199.298 0.810 20 30 ACEDHN C=CCN(C)C(=O)N[C@@H](C)CN(C)C 673186458 486772792 /nfs/dbraw/zinc/77/27/92/486772792.db2.gz SNLOZHYGCDMGKL-VIFPVBQESA-N 0 3 199.298 0.764 20 30 ACEDHN C=C(C)CNC(=O)N[C@@H](C)CN(C)C 673186454 486772888 /nfs/dbraw/zinc/77/28/88/486772888.db2.gz SGAALDFXXGUIQP-VIFPVBQESA-N 0 3 199.298 0.812 20 30 ACEDHN C=CCNCc1cnc(N(C)C)n1C 69717944 486776010 /nfs/dbraw/zinc/77/60/10/486776010.db2.gz SROVHKRVZARXIE-UHFFFAOYSA-N 0 3 194.282 0.762 20 30 ACEDHN CC#CCN1CCC[C@H](CC(N)=O)C1 673756435 486777702 /nfs/dbraw/zinc/77/77/02/486777702.db2.gz DVFDGYQDUORMRX-SNVBAGLBSA-N 0 3 194.278 0.597 20 30 ACEDHN CC#CCN1CCC[C@@H](CC(N)=O)C1 673756433 486778463 /nfs/dbraw/zinc/77/84/63/486778463.db2.gz DVFDGYQDUORMRX-JTQLQIEISA-N 0 3 194.278 0.597 20 30 ACEDHN C=CCN1CCN(C(C)(C)CO)CC1 673896215 486779148 /nfs/dbraw/zinc/77/91/48/486779148.db2.gz RDCCPXOABTXBTH-UHFFFAOYSA-N 0 3 198.310 0.561 20 30 ACEDHN CC#CCN(C)C[C@H]1CCOC1 674231946 486788714 /nfs/dbraw/zinc/78/87/14/486788714.db2.gz WWXSJQKUQYJIMH-SNVBAGLBSA-N 0 3 167.252 0.978 20 30 ACEDHN CC#CCN(C)C[C@@H]1CCOC1 674231943 486788955 /nfs/dbraw/zinc/78/89/55/486788955.db2.gz WWXSJQKUQYJIMH-JTQLQIEISA-N 0 3 167.252 0.978 20 30 ACEDHN C=CCNC(=O)CN1C[C@H](C)[C@@H](C)C1 674459305 486800707 /nfs/dbraw/zinc/80/07/07/486800707.db2.gz OTETXBQNQCQZHS-UWVGGRQHSA-N 0 3 196.294 0.876 20 30 ACEDHN C=CCNC(=O)CN1C[C@@H](C)[C@H](C)C1 674459304 486800206 /nfs/dbraw/zinc/80/02/06/486800206.db2.gz OTETXBQNQCQZHS-NXEZZACHSA-N 0 3 196.294 0.876 20 30 ACEDHN C=CCNC(=O)CN1C[C@@H](C)[C@@H](C)C1 674459301 486800892 /nfs/dbraw/zinc/80/08/92/486800892.db2.gz OTETXBQNQCQZHS-AOOOYVTPSA-N 0 3 196.294 0.876 20 30 ACEDHN C=CCCN[C@H](C)CS(C)(=O)=O 81903674 486805891 /nfs/dbraw/zinc/80/58/91/486805891.db2.gz PKKFMECXVCDBAK-MRVPVSSYSA-N 0 3 191.296 0.585 20 30 ACEDHN C=CCCN[C@@H](C)CS(C)(=O)=O 81903673 486806049 /nfs/dbraw/zinc/80/60/49/486806049.db2.gz PKKFMECXVCDBAK-QMMMGPOBSA-N 0 3 191.296 0.585 20 30 ACEDHN C=CCN(CC=C)CC1(CO)COC1 674699444 486809226 /nfs/dbraw/zinc/80/92/26/486809226.db2.gz KJCBHWXPTQSSOI-UHFFFAOYSA-N 0 3 197.278 0.669 20 30 ACEDHN C=C(C)CN(CC)CC1(CO)COC1 674902097 486820240 /nfs/dbraw/zinc/82/02/40/486820240.db2.gz PJBNPYIOPQZOAV-UHFFFAOYSA-N 0 3 199.294 0.893 20 30 ACEDHN C=C1CCN(CC2(CO)COC2)CC1 674906877 486822128 /nfs/dbraw/zinc/82/21/28/486822128.db2.gz JULRQBIKNBHNLD-UHFFFAOYSA-N 0 3 197.278 0.647 20 30 ACEDHN C=CCC[C@@H](O)CN1CCN(C)CC1 675486358 486838477 /nfs/dbraw/zinc/83/84/77/486838477.db2.gz MCEFSXVRSKDJPX-LLVKDONJSA-N 0 3 198.310 0.561 20 30 ACEDHN C=CCC[C@H](O)CN1CCN(C)CC1 675486360 486838891 /nfs/dbraw/zinc/83/88/91/486838891.db2.gz MCEFSXVRSKDJPX-NSHDSACASA-N 0 3 198.310 0.561 20 30 ACEDHN C=CCN(CC=C)C(=O)C1(N)CC1 83833994 486842904 /nfs/dbraw/zinc/84/29/04/486842904.db2.gz WJALDTXXDLBEGJ-UHFFFAOYSA-N 0 3 180.251 0.678 20 30 ACEDHN C=CCN(C(=O)CN)C1CC1 83933912 486848616 /nfs/dbraw/zinc/84/86/16/486848616.db2.gz QDDNIPIDSCFINE-UHFFFAOYSA-N 0 3 154.213 0.122 20 30 ACEDHN C=CCN(C(=O)[C@@H](C)N)C1CC1 83933915 486848904 /nfs/dbraw/zinc/84/89/04/486848904.db2.gz JGRQTPFPAPCLEE-SSDOTTSWSA-N 0 3 168.240 0.511 20 30 ACEDHN C=CCN(C(=O)[C@H](C)N)C1CC1 83933913 486849368 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/nfs/dbraw/zinc/09/35/22/487093522.db2.gz LHZSUCVHQXWESZ-UHFFFAOYSA-N 0 3 198.310 0.583 20 30 ACEDHN C=CCNC(=O)[C@@H]1CCCN1C1CC1 683812906 487098963 /nfs/dbraw/zinc/09/89/63/487098963.db2.gz PRJNLYZRDSJDPD-JTQLQIEISA-N 0 3 194.278 0.915 20 30 ACEDHN C=CCNC(=O)[C@H]1CCCN1C1CC1 683812907 487099121 /nfs/dbraw/zinc/09/91/21/487099121.db2.gz PRJNLYZRDSJDPD-SNVBAGLBSA-N 0 3 194.278 0.915 20 30 ACEDHN COCC#CCN(C)CCCCCO 684002827 487105988 /nfs/dbraw/zinc/10/59/88/487105988.db2.gz ODPGVJGGWSNLGE-UHFFFAOYSA-N 0 3 199.294 0.731 20 30 ACEDHN C=C[C@H](CO)NCCc1cccnc1 238706008 487110423 /nfs/dbraw/zinc/11/04/23/487110423.db2.gz VPNSRKZSVDAMBK-LLVKDONJSA-N 0 3 192.262 0.761 20 30 ACEDHN CC#CCNC(=O)Cc1nc[nH]c1C 684877077 487136155 /nfs/dbraw/zinc/13/61/55/487136155.db2.gz JJLNOKGPSMGRLX-UHFFFAOYSA-N 0 3 191.234 0.400 20 30 ACEDHN CC#CCCN(CC)[C@H]1CCNC1=O 685044172 487142694 /nfs/dbraw/zinc/14/26/94/487142694.db2.gz UJTMZWNDHHJJKM-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CCCN(CC)[C@@H]1CCNC1=O 685044174 487142796 /nfs/dbraw/zinc/14/27/96/487142796.db2.gz UJTMZWNDHHJJKM-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CCCN(C)CCOCCO 301046168 487148273 /nfs/dbraw/zinc/14/82/73/487148273.db2.gz OJNBKJFNPVWHRJ-UHFFFAOYSA-N 0 3 185.267 0.341 20 30 ACEDHN C=C(CC)CN(C)CCOCCO 301050432 487149032 /nfs/dbraw/zinc/14/90/32/487149032.db2.gz SLQSVVZBGDMFGN-UHFFFAOYSA-N 0 3 187.283 0.893 20 30 ACEDHN C=CCNC(=O)[C@@H]1NCC1(C)C 306172375 487150138 /nfs/dbraw/zinc/15/01/38/487150138.db2.gz LHVKCUGULFGQLS-ZETCQYMHSA-N 0 3 168.240 0.287 20 30 ACEDHN C=CCNC(=O)[C@H]1NCC1(C)C 306172373 487150352 /nfs/dbraw/zinc/15/03/52/487150352.db2.gz LHVKCUGULFGQLS-SSDOTTSWSA-N 0 3 168.240 0.287 20 30 ACEDHN C=C1CCN(CCC(=O)NC)CC1 307582992 487185323 /nfs/dbraw/zinc/18/53/23/487185323.db2.gz XDVZROPCMFHYFH-UHFFFAOYSA-N 0 3 182.267 0.775 20 30 ACEDHN C=C[C@H](CO)N[C@@H]1CCSC1 307615307 487186914 /nfs/dbraw/zinc/18/69/14/487186914.db2.gz OIJHAYWQMGTSKH-HTQZYQBOSA-N 0 3 173.281 0.628 20 30 ACEDHN C=C[C@H](CO)N[C@H]1CCSC1 307615309 487187056 /nfs/dbraw/zinc/18/70/56/487187056.db2.gz OIJHAYWQMGTSKH-SFYZADRCSA-N 0 3 173.281 0.628 20 30 ACEDHN C=C1CCN(C(=O)CNC)CC1 307733600 487190330 /nfs/dbraw/zinc/19/03/30/487190330.db2.gz NOMIFMZWJRCNKU-UHFFFAOYSA-N 0 3 168.240 0.384 20 30 ACEDHN C=C[C@H](CO)NC1CC(OC)C1 308143061 487194819 /nfs/dbraw/zinc/19/48/19/487194819.db2.gz ILJVWHATQKBKMZ-AFPNSQJFSA-N 0 3 171.240 0.300 20 30 ACEDHN C=C[C@H](CO)NCC1=CCCOC1 308160031 487195565 /nfs/dbraw/zinc/19/55/65/487195565.db2.gz DHEFROVSPHPGTD-SNVBAGLBSA-N 0 3 183.251 0.470 20 30 ACEDHN C=CCCN1CC[C@](F)(CO)C1 308169223 487195693 /nfs/dbraw/zinc/19/56/93/487195693.db2.gz WAFJHEBXWPYHMB-SECBINFHSA-N 0 3 173.231 0.969 20 30 ACEDHN C=CCCN1CC[C@@](F)(CO)C1 308169225 487195759 /nfs/dbraw/zinc/19/57/59/487195759.db2.gz WAFJHEBXWPYHMB-VIFPVBQESA-N 0 3 173.231 0.969 20 30 ACEDHN C=C[C@H](CO)N[C@@H](C)[C@H](C)OC 308173344 487196093 /nfs/dbraw/zinc/19/60/93/487196093.db2.gz XUENDZOJKVKALS-XHNCKOQMSA-N 0 3 173.256 0.546 20 30 ACEDHN CC#CCN[C@](C)(C(N)=O)C(C)C 308188871 487196190 /nfs/dbraw/zinc/19/61/90/487196190.db2.gz MBCYTIXDHJVEBM-JTQLQIEISA-N 0 3 182.267 0.499 20 30 ACEDHN C=C[C@H](CO)N[C@H](C)[C@H](C)OC 308173246 487196240 /nfs/dbraw/zinc/19/62/40/487196240.db2.gz XUENDZOJKVKALS-HRDYMLBCSA-N 0 3 173.256 0.546 20 30 ACEDHN CC#CCN[C@@](C)(C(N)=O)C(C)C 308188872 487196300 /nfs/dbraw/zinc/19/63/00/487196300.db2.gz MBCYTIXDHJVEBM-SNVBAGLBSA-N 0 3 182.267 0.499 20 30 ACEDHN C=C[C@H](CO)N[C@@H](C)[C@@H](C)OC 308173243 487196313 /nfs/dbraw/zinc/19/63/13/487196313.db2.gz XUENDZOJKVKALS-DJLDLDEBSA-N 0 3 173.256 0.546 20 30 ACEDHN C=C[C@H](CO)N[C@H](C)[C@@H](C)OC 308173343 487196390 /nfs/dbraw/zinc/19/63/90/487196390.db2.gz XUENDZOJKVKALS-IWSPIJDZSA-N 0 3 173.256 0.546 20 30 ACEDHN C=CCCNC(=O)[C@@H](N)CC(F)F 308206753 487196634 /nfs/dbraw/zinc/19/66/34/487196634.db2.gz INSFIQHDVMVUOY-LURJTMIESA-N 0 3 192.209 0.661 20 30 ACEDHN C=CCOCCNC(=O)[C@@H](N)CC 308200689 487196691 /nfs/dbraw/zinc/19/66/91/487196691.db2.gz UXVNMINNIZSAEY-QMMMGPOBSA-N 0 3 186.255 0.043 20 30 ACEDHN C=CCCNC(=O)[C@H](N)CC(F)F 308206755 487196908 /nfs/dbraw/zinc/19/69/08/487196908.db2.gz INSFIQHDVMVUOY-ZCFIWIBFSA-N 0 3 192.209 0.661 20 30 ACEDHN C=CCOCCNC(=O)[C@H](N)CC 308200688 487196945 /nfs/dbraw/zinc/19/69/45/487196945.db2.gz UXVNMINNIZSAEY-MRVPVSSYSA-N 0 3 186.255 0.043 20 30 ACEDHN C=C[C@H](CO)N[C@H](COC)C1CC1 308422819 487200288 /nfs/dbraw/zinc/20/02/88/487200288.db2.gz PIAHXNRZKPYIKJ-NXEZZACHSA-N 0 3 185.267 0.548 20 30 ACEDHN C=C[C@H](CO)N[C@@H](COC)C1CC1 308422822 487200328 /nfs/dbraw/zinc/20/03/28/487200328.db2.gz PIAHXNRZKPYIKJ-ZJUUUORDSA-N 0 3 185.267 0.548 20 30 ACEDHN C=C[C@H](CO)N[C@@H](COC)C(C)C 308419822 487200438 /nfs/dbraw/zinc/20/04/38/487200438.db2.gz OKWBEEIGWCPWMP-ZJUUUORDSA-N 0 3 187.283 0.794 20 30 ACEDHN C=C[C@H](CO)N[C@H](COC)C(C)C 308419819 487200521 /nfs/dbraw/zinc/20/05/21/487200521.db2.gz OKWBEEIGWCPWMP-NXEZZACHSA-N 0 3 187.283 0.794 20 30 ACEDHN C=CCOCCNC(=O)CNC1CC1 308551301 487203573 /nfs/dbraw/zinc/20/35/73/487203573.db2.gz QHIHALAYUPMAJK-UHFFFAOYSA-N 0 3 198.266 0.057 20 30 ACEDHN C=C(CC)CN1CCC(O)(CO)CC1 313674360 487208195 /nfs/dbraw/zinc/20/81/95/487208195.db2.gz IRNYDJLOWQBLNB-UHFFFAOYSA-N 0 3 199.294 0.772 20 30 ACEDHN COCC#CCN[C@@H]1CCC[C@H]1OC 378673177 487234673 /nfs/dbraw/zinc/23/46/73/487234673.db2.gz MEGZZOCHOSHDES-GHMZBOCLSA-N 0 3 197.278 0.793 20 30 ACEDHN C=C[C@H](CO)N[C@@H](C)COC 379219251 487237283 /nfs/dbraw/zinc/23/72/83/487237283.db2.gz IWDQOWSDYJEDTK-JGVFFNPUSA-N 0 3 159.229 0.158 20 30 ACEDHN C=C[C@H](CO)N[C@H]1CCO[C@H]1C 379316794 487237315 /nfs/dbraw/zinc/23/73/15/487237315.db2.gz BUDXVKSWBDBTRU-YIZRAAEISA-N 0 3 171.240 0.300 20 30 ACEDHN C=C[C@H](CO)N[C@@H]1CCO[C@H]1C 379316791 487237439 /nfs/dbraw/zinc/23/74/39/487237439.db2.gz BUDXVKSWBDBTRU-DJLDLDEBSA-N 0 3 171.240 0.300 20 30 ACEDHN C=C[C@H](CO)N[C@@H](CC)COC 379316394 487237493 /nfs/dbraw/zinc/23/74/93/487237493.db2.gz 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/nfs/dbraw/zinc/23/85/95/487238595.db2.gz HPNQTOSYBRQLSE-RKDXNWHRSA-N 0 3 173.256 0.548 20 30 ACEDHN C=C[C@H](CO)NCc1ccn(C)c1 379375009 487240320 /nfs/dbraw/zinc/24/03/20/487240320.db2.gz ODUPFTNANUUHSN-SNVBAGLBSA-N 0 3 180.251 0.662 20 30 ACEDHN C=C[C@H](CO)N[C@H](C)COC(C)C 379378447 487241087 /nfs/dbraw/zinc/24/10/87/487241087.db2.gz AKUTVOMUQXATSD-NXEZZACHSA-N 0 3 187.283 0.936 20 30 ACEDHN C=C(C)CCN1CCC[C@@H]1C(N)=O 379389870 487241220 /nfs/dbraw/zinc/24/12/20/487241220.db2.gz MMIZXCDVRDPMTI-SECBINFHSA-N 0 3 182.267 0.902 20 30 ACEDHN C=C[C@H](CO)N[C@@H](C)COC(C)C 379378450 487241249 /nfs/dbraw/zinc/24/12/49/487241249.db2.gz AKUTVOMUQXATSD-VHSXEESVSA-N 0 3 187.283 0.936 20 30 ACEDHN C=C[C@H](CO)N[C@@H](C)[C@@H]1CCCO1 379395451 487242643 /nfs/dbraw/zinc/24/26/43/487242643.db2.gz ZMSIDQJDOCHNPV-AEJSXWLSSA-N 0 3 185.267 0.690 20 30 ACEDHN C=C[C@H](CO)N[C@@H](C)[C@H]1CCCO1 379395453 487242719 /nfs/dbraw/zinc/24/27/19/487242719.db2.gz ZMSIDQJDOCHNPV-IVZWLZJFSA-N 0 3 185.267 0.690 20 30 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/nfs/dbraw/zinc/80/76/96/582807696.db2.gz YBLOLHNWMKCTIW-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCCN(C)[C@H]1CCCCNC1=O 760832836 582807771 /nfs/dbraw/zinc/80/77/71/582807771.db2.gz YBLOLHNWMKCTIW-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCCN1CCC(O)(COC)CC1 760885408 582808041 /nfs/dbraw/zinc/80/80/41/582808041.db2.gz KAOCTPGEUOOMHL-UHFFFAOYSA-N 0 3 197.278 0.483 20 30 ACEDHN CC#CCN1CCN(C)[C@H](C)C1 761075357 582808925 /nfs/dbraw/zinc/80/89/25/582808925.db2.gz FIXGKMGUGOECFZ-SNVBAGLBSA-N 0 3 166.268 0.646 20 30 ACEDHN CC#CCN1CCN(C)[C@@H](C)C1 761075349 582809396 /nfs/dbraw/zinc/80/93/96/582809396.db2.gz FIXGKMGUGOECFZ-JTQLQIEISA-N 0 3 166.268 0.646 20 30 ACEDHN C#CCOCCN(C)[C@@H]1CCCOC1 761113997 582810928 /nfs/dbraw/zinc/81/09/28/582810928.db2.gz KPHSIBBDXGSVCD-LLVKDONJSA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN(C)C[C@@H]1CCCO1 761115537 582811021 /nfs/dbraw/zinc/81/10/21/582811021.db2.gz SZFDMOFIUHJZJW-NSHDSACASA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN(C)C[C@H]1CCCO1 761115536 582811165 /nfs/dbraw/zinc/81/11/65/582811165.db2.gz SZFDMOFIUHJZJW-LLVKDONJSA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN(C)CCOCC 761109276 582811513 /nfs/dbraw/zinc/81/15/13/582811513.db2.gz POVMZVFNEBSHGN-UHFFFAOYSA-N 0 3 185.267 0.605 20 30 ACEDHN C#CCOCCN(C)[C@H]1CCCOC1 761113998 582811570 /nfs/dbraw/zinc/81/15/70/582811570.db2.gz KPHSIBBDXGSVCD-NSHDSACASA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN(C)CCOC 761108425 582811723 /nfs/dbraw/zinc/81/17/23/582811723.db2.gz MLZZUOVTHXAMRN-UHFFFAOYSA-N 0 3 171.240 0.214 20 30 ACEDHN CC(C)C[C@@H](O)CNC(=O)C(C)C#N 762490300 582814916 /nfs/dbraw/zinc/81/49/16/582814916.db2.gz SEEMQUSIYMRONA-RKDXNWHRSA-N 0 3 198.266 0.669 20 30 ACEDHN CC(C)C[C@H](O)CNC(=O)C(C)C#N 762490296 582814989 /nfs/dbraw/zinc/81/49/89/582814989.db2.gz SEEMQUSIYMRONA-BDAKNGLRSA-N 0 3 198.266 0.669 20 30 ACEDHN CC(C)C[C@@H](O)CNC(=O)C(C)C#N 762490298 582815083 /nfs/dbraw/zinc/81/50/83/582815083.db2.gz SEEMQUSIYMRONA-DTWKUNHWSA-N 0 3 198.266 0.669 20 30 ACEDHN 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/nfs/dbraw/zinc/82/05/22/582820522.db2.gz VNGVBFGCSIAGNL-NSHDSACASA-N 0 3 199.294 0.727 20 30 ACEDHN C#CCNC(=O)[C@@H](C)N(CC)CCC 764207471 582821131 /nfs/dbraw/zinc/82/11/31/582821131.db2.gz ASWBSZJLHPTQDG-SNVBAGLBSA-N 0 3 196.294 0.856 20 30 ACEDHN C#CCN(CCn1ccnc1)C1CC1 763956447 582821253 /nfs/dbraw/zinc/82/12/53/582821253.db2.gz ODMYLAHGRFOQRS-UHFFFAOYSA-N 0 3 189.262 0.981 20 30 ACEDHN C#CCN(CC1(CO)COC1)C1CC1 763950117 582821456 /nfs/dbraw/zinc/82/14/56/582821456.db2.gz RDRVJCOGSQDGJK-UHFFFAOYSA-N 0 3 195.262 0.093 20 30 ACEDHN C#CCN(CCC(=O)N(C)C)C1CC1 763956197 582821640 /nfs/dbraw/zinc/82/16/40/582821640.db2.gz XKNDOABECIPFNR-UHFFFAOYSA-N 0 3 194.278 0.562 20 30 ACEDHN C#CCNC(=O)[C@H](C)N(CC)CCC 764207468 582821670 /nfs/dbraw/zinc/82/16/70/582821670.db2.gz ASWBSZJLHPTQDG-JTQLQIEISA-N 0 3 196.294 0.856 20 30 ACEDHN C#CCCN1CCC[C@@H](NC(C)=O)C1 764236787 582821898 /nfs/dbraw/zinc/82/18/98/582821898.db2.gz YZTVYYLLCHODAZ-LLVKDONJSA-N 0 3 194.278 0.610 20 30 ACEDHN 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/nfs/dbraw/zinc/82/74/17/582827417.db2.gz MTPRRGCCMPWGTQ-LLVKDONJSA-N 0 3 199.294 0.729 20 30 ACEDHN C#CCN(CC)CCn1ccnc1 766251535 582827915 /nfs/dbraw/zinc/82/79/15/582827915.db2.gz USAPWKHQFQMAFP-UHFFFAOYSA-N 0 3 177.251 0.838 20 30 ACEDHN C#CCN(CC)C[C@@H](O)CCOCC 766052182 582827959 /nfs/dbraw/zinc/82/79/59/582827959.db2.gz MTPRRGCCMPWGTQ-NSHDSACASA-N 0 3 199.294 0.729 20 30 ACEDHN C=CCN(C)CCN1CCOC1=O 766120323 582827974 /nfs/dbraw/zinc/82/79/74/582827974.db2.gz NQGMVAFINYSCIX-UHFFFAOYSA-N 0 3 184.239 0.556 20 30 ACEDHN C=CCCN(C)CCN1CCOC1=O 766121208 582827981 /nfs/dbraw/zinc/82/79/81/582827981.db2.gz ONLXRWXPKLRJBD-UHFFFAOYSA-N 0 3 198.266 0.947 20 30 ACEDHN C=C(C)CN(C)CCN1CCOC1=O 766120240 582828017 /nfs/dbraw/zinc/82/80/17/582828017.db2.gz KFEVJYSQINLEPK-UHFFFAOYSA-N 0 3 198.266 0.947 20 30 ACEDHN CC(=NNC(=N)N)c1cncc(C)c1 767357229 582830760 /nfs/dbraw/zinc/83/07/60/582830760.db2.gz ZFWSXDRTCLWISF-UHFFFAOYSA-N 0 3 191.238 0.597 20 30 ACEDHN C#C[C@H](C)N(C)C(=O)CN(C)CCC 769645222 582839939 /nfs/dbraw/zinc/83/99/39/582839939.db2.gz WZNDQGDQKIUMQC-JTQLQIEISA-N 0 3 196.294 0.808 20 30 ACEDHN C#C[C@@H](C)N(C)C(=O)CN(C)C(C)C 769658589 582840000 /nfs/dbraw/zinc/84/00/00/582840000.db2.gz NRTNMYZALGJLGD-SNVBAGLBSA-N 0 3 196.294 0.807 20 30 ACEDHN C#C[C@@H](C)N(C)C(=O)CN(CC)CC 769644574 582840038 /nfs/dbraw/zinc/84/00/38/582840038.db2.gz JFDDMBPOHRXDKM-SNVBAGLBSA-N 0 3 196.294 0.808 20 30 ACEDHN C#C[C@@H](C)N(C)C(=O)[C@H]1CCCN1C 769644675 582840065 /nfs/dbraw/zinc/84/00/65/582840065.db2.gz KUZDKSXRSIFNQJ-NXEZZACHSA-N 0 3 194.278 0.561 20 30 ACEDHN C#C[C@@H](C)N(C)C(=O)CN(C)CCC 769645223 582840268 /nfs/dbraw/zinc/84/02/68/582840268.db2.gz WZNDQGDQKIUMQC-SNVBAGLBSA-N 0 3 196.294 0.808 20 30 ACEDHN C#C[C@H](C)N(C)C(=O)[C@@H]1CCCN1C 769644678 582840329 /nfs/dbraw/zinc/84/03/29/582840329.db2.gz KUZDKSXRSIFNQJ-UWVGGRQHSA-N 0 3 194.278 0.561 20 30 ACEDHN C#C[C@H](C)N(C)C(=O)CN(C)C(C)C 769658588 582840423 /nfs/dbraw/zinc/84/04/23/582840423.db2.gz NRTNMYZALGJLGD-JTQLQIEISA-N 0 3 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/nfs/dbraw/zinc/84/58/03/582845803.db2.gz OZDXTDWWHAHBGA-UHFFFAOYSA-N 0 3 189.262 0.974 20 30 ACEDHN CC(=NNC(=N)N)c1cnccc1C 771550404 582845854 /nfs/dbraw/zinc/84/58/54/582845854.db2.gz HTLJCBMLELJQJL-UHFFFAOYSA-N 0 3 191.238 0.597 20 30 ACEDHN C#CCCN(C)C1(C(N)=O)CCCC1 772234672 582848867 /nfs/dbraw/zinc/84/88/67/582848867.db2.gz HFCUXTYSQYOJGJ-UHFFFAOYSA-N 0 3 194.278 0.740 20 30 ACEDHN C=CCCOC(=O)C1CCN(C)C1=O 772536711 582849666 /nfs/dbraw/zinc/84/96/66/582849666.db2.gz ULWPULIKXHAWBT-MRVPVSSYSA-N 0 3 197.234 0.584 20 30 ACEDHN C#CCCOC(=O)C1CCN(C)C1=O 772535563 582850241 /nfs/dbraw/zinc/85/02/41/582850241.db2.gz RUHZFFQHSUEILZ-MRVPVSSYSA-N 0 3 195.218 0.031 20 30 ACEDHN C=CCCOC(=O)C1CCN(C)C1=O 772536712 582850248 /nfs/dbraw/zinc/85/02/48/582850248.db2.gz ULWPULIKXHAWBT-QMMMGPOBSA-N 0 3 197.234 0.584 20 30 ACEDHN C#CCCOC(=O)C1CCN(C)C1=O 772535565 582850404 /nfs/dbraw/zinc/85/04/04/582850404.db2.gz RUHZFFQHSUEILZ-QMMMGPOBSA-N 0 3 195.218 0.031 20 30 ACEDHN C#CCCN(C)CCOCCCOC 773742987 582855817 /nfs/dbraw/zinc/85/58/17/582855817.db2.gz WKTPXYUMILNKBX-UHFFFAOYSA-N 0 3 199.294 0.995 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@@H](C(C)C)N(C)C 775387431 582862386 /nfs/dbraw/zinc/86/23/86/582862386.db2.gz AVYLPLBWHXAVRC-VHSXEESVSA-N 0 3 196.294 0.711 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@H](C(C)C)N(C)C 775380868 582862398 /nfs/dbraw/zinc/86/23/98/582862398.db2.gz AVYLPLBWHXAVRC-UWVGGRQHSA-N 0 3 196.294 0.711 20 30 ACEDHN C#C[C@@H](C)NC(=O)[C@@H](C(C)C)N(C)C 775387430 582862443 /nfs/dbraw/zinc/86/24/43/582862443.db2.gz AVYLPLBWHXAVRC-NXEZZACHSA-N 0 3 196.294 0.711 20 30 ACEDHN C#C[C@@H](C)NC(=O)C1(N(C)C)CCC1 775387600 582862474 /nfs/dbraw/zinc/86/24/74/582862474.db2.gz FESGNEQYGOLUBT-SECBINFHSA-N 0 3 194.278 0.609 20 30 ACEDHN C#C[C@H](C)NC(=O)C1(N(C)C)CCC1 775387601 582862495 /nfs/dbraw/zinc/86/24/95/582862495.db2.gz FESGNEQYGOLUBT-VIFPVBQESA-N 0 3 194.278 0.609 20 30 ACEDHN C#C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C 775380876 582862645 /nfs/dbraw/zinc/86/26/45/582862645.db2.gz AVYLPLBWHXAVRC-ZJUUUORDSA-N 0 3 196.294 0.711 20 30 ACEDHN C=CCN(C)CCCN1CCOC1=O 778167929 582868929 /nfs/dbraw/zinc/86/89/29/582868929.db2.gz UVYSMNXSUSURRF-UHFFFAOYSA-N 0 3 198.266 0.947 20 30 ACEDHN C#CCCN1CC[C@@H](C)C[C@H]1C(N)=O 778294919 582869675 /nfs/dbraw/zinc/86/96/75/582869675.db2.gz WDEBZSYOHASCJB-ZJUUUORDSA-N 0 3 194.278 0.596 20 30 ACEDHN C#CCCN1CC[C@H](C)C[C@H]1C(N)=O 778294917 582869885 /nfs/dbraw/zinc/86/98/85/582869885.db2.gz WDEBZSYOHASCJB-UWVGGRQHSA-N 0 3 194.278 0.596 20 30 ACEDHN C#CCCN1CC[C@@H](C)C[C@@H]1C(N)=O 778294914 582869911 /nfs/dbraw/zinc/86/99/11/582869911.db2.gz WDEBZSYOHASCJB-NXEZZACHSA-N 0 3 194.278 0.596 20 30 ACEDHN C#CCCN1CC[C@H](C)C[C@@H]1C(N)=O 778294918 582870499 /nfs/dbraw/zinc/87/04/99/582870499.db2.gz WDEBZSYOHASCJB-VHSXEESVSA-N 0 3 194.278 0.596 20 30 ACEDHN C#CCNC(=O)CN(C(C)C)C(C)C 778960918 582872092 /nfs/dbraw/zinc/87/20/92/582872092.db2.gz MKRNLCCHEJIRDL-UHFFFAOYSA-N 0 3 196.294 0.855 20 30 ACEDHN C#CCN1CCN(C[C@H](C)O)C[C@@H]1C 779475158 582873377 /nfs/dbraw/zinc/87/33/77/582873377.db2.gz JWIAUJAERQJVML-QWRGUYRKSA-N 0 3 196.294 0.007 20 30 ACEDHN CCOCC(C)=NNC1=N[C@@H](C)CN1 779801612 582875270 /nfs/dbraw/zinc/87/52/70/582875270.db2.gz VEJSUWWCRFEIRU-ZETCQYMHSA-N 0 3 198.270 0.336 20 30 ACEDHN C#CCN1CCN(C[C@@H](C)O)C[C@H]1C 779475155 582873519 /nfs/dbraw/zinc/87/35/19/582873519.db2.gz JWIAUJAERQJVML-GHMZBOCLSA-N 0 3 196.294 0.007 20 30 ACEDHN C#CCN1CCN(C[C@H](C)O)C[C@H]1C 779475157 582873844 /nfs/dbraw/zinc/87/38/44/582873844.db2.gz JWIAUJAERQJVML-MNOVXSKESA-N 0 3 196.294 0.007 20 30 ACEDHN C#CCN1CCN(C[C@@H](C)O)C[C@@H]1C 779475160 582873938 /nfs/dbraw/zinc/87/39/38/582873938.db2.gz JWIAUJAERQJVML-WDEREUQCSA-N 0 3 196.294 0.007 20 30 ACEDHN C[C@@H]1CN=C(NN=Cc2ccc[nH]2)N1 779805324 582874913 /nfs/dbraw/zinc/87/49/13/582874913.db2.gz MMQZHYNQFVGPGO-SSDOTTSWSA-N 0 3 191.238 0.286 20 30 ACEDHN C[C@H]1CN=C(NN=Cc2ccco2)N1 779792190 582874918 /nfs/dbraw/zinc/87/49/18/582874918.db2.gz PONZPHGXPFUBLQ-ZETCQYMHSA-N 0 3 192.222 0.551 20 30 ACEDHN C[C@H]1CN=C(NN=Cc2ccc[nH]2)N1 779805327 582875089 /nfs/dbraw/zinc/87/50/89/582875089.db2.gz MMQZHYNQFVGPGO-ZETCQYMHSA-N 0 3 191.238 0.286 20 30 ACEDHN C[C@@H]1CN=C(NN=Cc2ccco2)N1 779792189 582875338 /nfs/dbraw/zinc/87/53/38/582875338.db2.gz PONZPHGXPFUBLQ-SSDOTTSWSA-N 0 3 192.222 0.551 20 30 ACEDHN CCOCC(C)=NNC1=N[C@H](C)CN1 779801609 582875387 /nfs/dbraw/zinc/87/53/87/582875387.db2.gz VEJSUWWCRFEIRU-SSDOTTSWSA-N 0 3 198.270 0.336 20 30 ACEDHN COCC(N=NC(=N)N)C1CCCC1 780210362 582876887 /nfs/dbraw/zinc/87/68/87/582876887.db2.gz UPTIDFRIHCPOCA-UHFFFAOYSA-N 0 3 198.270 0.662 20 30 ACEDHN C#CCCN(CCCCC)CC(N)=O 780339276 582877419 /nfs/dbraw/zinc/87/74/19/582877419.db2.gz VDSFPYWEAYGSBQ-UHFFFAOYSA-N 0 3 196.294 0.987 20 30 ACEDHN CCON(CC)C(=O)C(C)C#N 831476887 583073517 /nfs/dbraw/zinc/07/35/17/583073517.db2.gz WGSOQCWKNWFNDQ-ZETCQYMHSA-N 0 3 170.212 0.946 20 30 ACEDHN O=C(N[O-])[C@@H]1CCC[N@@H+]1C1CCCC1 782172508 582882457 /nfs/dbraw/zinc/88/24/57/582882457.db2.gz VOBBXUBQHLIVSF-VIFPVBQESA-N 0 3 198.266 0.899 20 30 ACEDHN O=C(N[O-])[C@@H]1CCC[N@H+]1C1CCCC1 782172508 582882459 /nfs/dbraw/zinc/88/24/59/582882459.db2.gz VOBBXUBQHLIVSF-VIFPVBQESA-N 0 3 198.266 0.899 20 30 ACEDHN O=C(N[O-])[C@H]1CCC[N@@H+]1C1CCCC1 782172507 582882765 /nfs/dbraw/zinc/88/27/65/582882765.db2.gz VOBBXUBQHLIVSF-SECBINFHSA-N 0 3 198.266 0.899 20 30 ACEDHN O=C(N[O-])[C@H]1CCC[N@H+]1C1CCCC1 782172507 582882767 /nfs/dbraw/zinc/88/27/67/582882767.db2.gz VOBBXUBQHLIVSF-SECBINFHSA-N 0 3 198.266 0.899 20 30 ACEDHN CN(C)Cc1cccc(C(=O)NO)c1 782171817 582882771 /nfs/dbraw/zinc/88/27/71/582882771.db2.gz CQXGZQFBVIPHKJ-UHFFFAOYSA-N 0 3 194.234 0.867 20 30 ACEDHN C#CCOCCN(C)C[C@@H](C)OC 782487017 582884225 /nfs/dbraw/zinc/88/42/25/582884225.db2.gz VZVHDEMPXRUUJL-SNVBAGLBSA-N 0 3 185.267 0.603 20 30 ACEDHN C#CCOCCN(C)C[C@H](C)OC 782487016 582884454 /nfs/dbraw/zinc/88/44/54/582884454.db2.gz VZVHDEMPXRUUJL-JTQLQIEISA-N 0 3 185.267 0.603 20 30 ACEDHN C#CCNC(=O)[C@H](C)N(C)CCC=C 786441567 582896084 /nfs/dbraw/zinc/89/60/84/582896084.db2.gz BZQRTEUVYRMHEE-JTQLQIEISA-N 0 3 194.278 0.632 20 30 ACEDHN C#CCNC(=O)[C@@H](C)N(C)CCC=C 786441568 582896477 /nfs/dbraw/zinc/89/64/77/582896477.db2.gz BZQRTEUVYRMHEE-SNVBAGLBSA-N 0 3 194.278 0.632 20 30 ACEDHN C#CCNC(=O)[C@H]1CCCN1C1CC1 786703012 582897178 /nfs/dbraw/zinc/89/71/78/582897178.db2.gz GVQXQSHKKQMWQI-SNVBAGLBSA-N 0 3 192.262 0.363 20 30 ACEDHN C#CCNC(=O)[C@@H]1CCCN1C1CC1 786703010 582897313 /nfs/dbraw/zinc/89/73/13/582897313.db2.gz GVQXQSHKKQMWQI-JTQLQIEISA-N 0 3 192.262 0.363 20 30 ACEDHN CC#CCN1CC[C@H](C(=O)OC)[C@H]1C 787327504 582899365 /nfs/dbraw/zinc/89/93/65/582899365.db2.gz NPPJRQGHRVEECD-ZJUUUORDSA-N 0 3 195.262 0.893 20 30 ACEDHN CC#CCN1CC[C@H](C(=O)OC)[C@@H]1C 787327502 582899396 /nfs/dbraw/zinc/89/93/96/582899396.db2.gz NPPJRQGHRVEECD-UWVGGRQHSA-N 0 3 195.262 0.893 20 30 ACEDHN CC#CCN1CC[C@@H](C(=O)OC)[C@H]1C 787327501 582899457 /nfs/dbraw/zinc/89/94/57/582899457.db2.gz NPPJRQGHRVEECD-NXEZZACHSA-N 0 3 195.262 0.893 20 30 ACEDHN C#CCCN(C)CCOCCOCC 787331491 582899487 /nfs/dbraw/zinc/89/94/87/582899487.db2.gz VBQKGJXXASIWGI-UHFFFAOYSA-N 0 3 199.294 0.995 20 30 ACEDHN CC#CCN1CC[C@@H](C(=O)OC)[C@@H]1C 787327503 582899962 /nfs/dbraw/zinc/89/99/62/582899962.db2.gz NPPJRQGHRVEECD-VHSXEESVSA-N 0 3 195.262 0.893 20 30 ACEDHN CN(C)CCN(C)C(=O)NCCC#N 787371505 582900724 /nfs/dbraw/zinc/90/07/24/582900724.db2.gz LMIUVZMJEHYTLT-UHFFFAOYSA-N 0 3 198.270 0.103 20 30 ACEDHN CC(C)[C@@H](C(=O)NCCC#N)N(C)C 787619934 582901203 /nfs/dbraw/zinc/90/12/03/582901203.db2.gz MHVOHQXLJADOFN-VIFPVBQESA-N 0 3 197.282 0.602 20 30 ACEDHN CC(C)[C@H](C(=O)NCCC#N)N(C)C 787619005 582901335 /nfs/dbraw/zinc/90/13/35/582901335.db2.gz MHVOHQXLJADOFN-SECBINFHSA-N 0 3 197.282 0.602 20 30 ACEDHN CC#CC(=O)NC[C@@H]1CCCN1CC 788269789 582901743 /nfs/dbraw/zinc/90/17/43/582901743.db2.gz HXVPVCNOTAJPPL-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CC(=O)NC[C@H]1CCCN1CC 788269791 582902051 /nfs/dbraw/zinc/90/20/51/582902051.db2.gz HXVPVCNOTAJPPL-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCN(C)C(=O)C1(N(C)C)CCC1 790966623 582910753 /nfs/dbraw/zinc/91/07/53/582910753.db2.gz PAANNCBRFPOERB-UHFFFAOYSA-N 0 3 194.278 0.562 20 30 ACEDHN C#CCN(C)C(=O)[C@H](C(C)C)N(C)C 790966800 582910775 /nfs/dbraw/zinc/91/07/75/582910775.db2.gz LFACHVCLKXCYDY-JTQLQIEISA-N 0 3 196.294 0.664 20 30 ACEDHN C#CCN(C)C(=O)[C@@H](C(C)C)N(C)C 790964789 582910934 /nfs/dbraw/zinc/91/09/34/582910934.db2.gz LFACHVCLKXCYDY-SNVBAGLBSA-N 0 3 196.294 0.664 20 30 ACEDHN C=C(CN(C)C)C(=O)N(CC)CC#N 791334266 582912466 /nfs/dbraw/zinc/91/24/66/582912466.db2.gz YYVWGIYKCCZPCF-UHFFFAOYSA-N 0 3 195.266 0.476 20 30 ACEDHN C#CCOCCN(C)CC(C)(C)CO 852112995 583204933 /nfs/dbraw/zinc/20/49/33/583204933.db2.gz UFAHSJIGXSKFQT-UHFFFAOYSA-N 0 3 199.294 0.587 20 30 ACEDHN C#CCN(C)CCC(C)(C)O 792302203 582916040 /nfs/dbraw/zinc/91/60/40/582916040.db2.gz QRYZQZMZKLRMOA-UHFFFAOYSA-N 0 3 155.241 0.712 20 30 ACEDHN C#CCN(C)CCOC[C@@H]1CCCO1 792302358 582916168 /nfs/dbraw/zinc/91/61/68/582916168.db2.gz UZPSGIKOBLEJLA-NSHDSACASA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCN(C)Cc1ccn(C)c(=O)c1 792298442 582916590 /nfs/dbraw/zinc/91/65/90/582916590.db2.gz LAGJHYRDCKRSNW-UHFFFAOYSA-N 0 3 190.246 0.450 20 30 ACEDHN C#CCN(C)CCCc1nc(C)no1 792298908 582916704 /nfs/dbraw/zinc/91/67/04/582916704.db2.gz ZCDGGYGONCAFJL-UHFFFAOYSA-N 0 3 193.250 0.876 20 30 ACEDHN C#CCN(C)C[C@@H](O)COCC(C)C 792304980 582916833 /nfs/dbraw/zinc/91/68/33/582916833.db2.gz ASLISTLFZYWRSJ-LLVKDONJSA-N 0 3 199.294 0.585 20 30 ACEDHN C#CCN(C)C[C@H](O)COC(C)C 792305026 582916844 /nfs/dbraw/zinc/91/68/44/582916844.db2.gz CATLHFQYLNDEQX-JTQLQIEISA-N 0 3 185.267 0.337 20 30 ACEDHN C#CCN(C)CCOC[C@H]1CCCO1 792302357 582916865 /nfs/dbraw/zinc/91/68/65/582916865.db2.gz UZPSGIKOBLEJLA-LLVKDONJSA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCN(C)CCn1ccnc1C 792298880 582916941 /nfs/dbraw/zinc/91/69/41/582916941.db2.gz WKTROYMMZGKURS-UHFFFAOYSA-N 0 3 177.251 0.757 20 30 ACEDHN C#CCN(C)C[C@H](O)COCC(C)C 792304981 582917011 /nfs/dbraw/zinc/91/70/11/582917011.db2.gz ASLISTLFZYWRSJ-NSHDSACASA-N 0 3 199.294 0.585 20 30 ACEDHN C#CCN(C)C[C@@H](O)COC(C)C 792305042 582917067 /nfs/dbraw/zinc/91/70/67/582917067.db2.gz CATLHFQYLNDEQX-SNVBAGLBSA-N 0 3 185.267 0.337 20 30 ACEDHN C#CCN(C)CCCN1CCCC1=O 792305821 582917597 /nfs/dbraw/zinc/91/75/97/582917597.db2.gz KEQZNKHGAQHNEK-UHFFFAOYSA-N 0 3 194.278 0.564 20 30 ACEDHN C#CCN(C)C[C@H](O)CCOC(C)C 792305807 582917615 /nfs/dbraw/zinc/91/76/15/582917615.db2.gz OPQKLLATWTYLGI-LLVKDONJSA-N 0 3 199.294 0.727 20 30 ACEDHN C#CCN(C)C[C@@H](O)CCOC(C)C 792305809 582917626 /nfs/dbraw/zinc/91/76/26/582917626.db2.gz OPQKLLATWTYLGI-NSHDSACASA-N 0 3 199.294 0.727 20 30 ACEDHN C#CCN(C)CCc1cnn(C)c1 792305830 582917659 /nfs/dbraw/zinc/91/76/59/582917659.db2.gz OZUCWGWUBFMWSB-UHFFFAOYSA-N 0 3 177.251 0.528 20 30 ACEDHN C#CC(C)(C)N(C)CC1(CO)COC1 794574595 582920563 /nfs/dbraw/zinc/92/05/63/582920563.db2.gz JWNOYNVFSUDZOU-UHFFFAOYSA-N 0 3 197.278 0.339 20 30 ACEDHN C#CC(C)(C)N(C)C[C@H](O)COCC 794578931 582920721 /nfs/dbraw/zinc/92/07/21/582920721.db2.gz NFJFFZXDMPNTLV-JTQLQIEISA-N 0 3 199.294 0.727 20 30 ACEDHN C#CC(C)(C)N(C)CCn1cncn1 794575221 582920864 /nfs/dbraw/zinc/92/08/64/582920864.db2.gz UAOAAEWMTQWZBU-UHFFFAOYSA-N 0 3 192.266 0.622 20 30 ACEDHN C#CC(C)(C)N(C)C[C@@H](O)COCC 794578932 582920908 /nfs/dbraw/zinc/92/09/08/582920908.db2.gz NFJFFZXDMPNTLV-SNVBAGLBSA-N 0 3 199.294 0.727 20 30 ACEDHN C#CC(C)(C)N(C)CCC(=O)N(C)C 794578951 582921265 /nfs/dbraw/zinc/92/12/65/582921265.db2.gz OALHJONOEHQXOQ-UHFFFAOYSA-N 0 3 196.294 0.808 20 30 ACEDHN CC(=NNC(=N)N)c1ccnc(F)c1 794888167 582921629 /nfs/dbraw/zinc/92/16/29/582921629.db2.gz LWSYAKRKGAVIQC-UHFFFAOYSA-N 0 3 195.201 0.428 20 30 ACEDHN C=CCCN1C[C@H]2[C@@H](C1)[C@@H]2C(=O)OC 794954634 582922090 /nfs/dbraw/zinc/92/20/90/582922090.db2.gz XLNBUNBFBQHNIO-MYJAWHEDSA-N 0 3 195.262 0.913 20 30 ACEDHN C#CCCN1C[C@H]2[C@@H](C1)[C@@H]2C(=O)OC 794968742 582923236 /nfs/dbraw/zinc/92/32/36/582923236.db2.gz RCMPUAMSQRKLAI-MYJAWHEDSA-N 0 3 193.246 0.361 20 30 ACEDHN C[C@H](C#N)OCCN(C)C1(CO)CC1 796500336 582925357 /nfs/dbraw/zinc/92/53/57/582925357.db2.gz GAKCMYHKERAOQZ-SECBINFHSA-N 0 3 198.266 0.372 20 30 ACEDHN C[C@@H](C#N)OCCN(C)C1(CO)CC1 796500337 582925422 /nfs/dbraw/zinc/92/54/22/582925422.db2.gz GAKCMYHKERAOQZ-VIFPVBQESA-N 0 3 198.266 0.372 20 30 ACEDHN C=C(CN(C)C)C(=O)NC1(C#N)CC1 798295176 582931131 /nfs/dbraw/zinc/93/11/31/582931131.db2.gz YDBINVPRQGLHMN-UHFFFAOYSA-N 0 3 193.250 0.277 20 30 ACEDHN C#CCCCN(CC)[C@@H]1CCNC1=O 799354077 582932359 /nfs/dbraw/zinc/93/23/59/582932359.db2.gz ZZXXCEONMRTKPZ-SNVBAGLBSA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCN(C)CC1(CC(=O)OC)CC1 799323742 582932582 /nfs/dbraw/zinc/93/25/82/582932582.db2.gz ZRKUBORJLCJFKB-UHFFFAOYSA-N 0 3 195.262 0.895 20 30 ACEDHN C#CCCCN(CC)[C@H]1CCNC1=O 799354075 582932940 /nfs/dbraw/zinc/93/29/40/582932940.db2.gz ZZXXCEONMRTKPZ-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN COCC[C@@H]1CCCC1N=NC(=N)N 799875264 582933387 /nfs/dbraw/zinc/93/33/87/582933387.db2.gz TVVWHVPITXSEKH-ZETCQYMHSA-N 0 3 198.270 0.662 20 30 ACEDHN COCC[C@H]1CCCC1N=NC(=N)N 799875263 582933975 /nfs/dbraw/zinc/93/39/75/582933975.db2.gz TVVWHVPITXSEKH-SSDOTTSWSA-N 0 3 198.270 0.662 20 30 ACEDHN CC#CC(=O)NC1CCN(CC)CC1 801112381 582935426 /nfs/dbraw/zinc/93/54/26/582935426.db2.gz RPNWVHCTCOQJTK-UHFFFAOYSA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CC(=O)NC1(CN(C)C)CCC1 801304111 582935698 /nfs/dbraw/zinc/93/56/98/582935698.db2.gz PYMGCJXAVSPSSB-UHFFFAOYSA-N 0 3 194.278 0.610 20 30 ACEDHN CC#CC(=O)N(C)CCN(C)C1CC1 801197819 582936129 /nfs/dbraw/zinc/93/61/29/582936129.db2.gz KMVOKBSFXVIYNE-UHFFFAOYSA-N 0 3 194.278 0.562 20 30 ACEDHN CC#CC(=O)NCC1(N(C)C)CCC1 801218075 582936143 /nfs/dbraw/zinc/93/61/43/582936143.db2.gz QWKPFNIUXXLEKM-UHFFFAOYSA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCN(CC)CCO[C@@H](C)C#N 801924435 582936708 /nfs/dbraw/zinc/93/67/08/582936708.db2.gz PGCFINAKVQKVTQ-JTQLQIEISA-N 0 3 180.251 0.870 20 30 ACEDHN C#CCN(CC)CCO[C@H](C)C#N 801924442 582936784 /nfs/dbraw/zinc/93/67/84/582936784.db2.gz PGCFINAKVQKVTQ-SNVBAGLBSA-N 0 3 180.251 0.870 20 30 ACEDHN C#CCN(CC)CCc1ccnn1C 801925122 582936874 /nfs/dbraw/zinc/93/68/74/582936874.db2.gz ZLOZEQMOUSOSJM-UHFFFAOYSA-N 0 3 191.278 0.918 20 30 ACEDHN C[C@H](C#N)OCCN(C)C1CC(O)C1 801940562 582937070 /nfs/dbraw/zinc/93/70/70/582937070.db2.gz BSNHOJWEGFCRTM-XNWIYYODSA-N 0 3 198.266 0.370 20 30 ACEDHN C#C[C@@H](C)N(C)CCc1ccnn1C 801950559 582937186 /nfs/dbraw/zinc/93/71/86/582937186.db2.gz MNMAMLHKPIQYIV-SNVBAGLBSA-N 0 3 191.278 0.916 20 30 ACEDHN C[C@@H](C#N)OCCN(C)C1CC(O)C1 801940561 582937530 /nfs/dbraw/zinc/93/75/30/582937530.db2.gz BSNHOJWEGFCRTM-IDKOKCKLSA-N 0 3 198.266 0.370 20 30 ACEDHN C#C[C@H](C)N(C)CCc1ccnn1C 801950558 582937585 /nfs/dbraw/zinc/93/75/85/582937585.db2.gz MNMAMLHKPIQYIV-JTQLQIEISA-N 0 3 191.278 0.916 20 30 ACEDHN C#CCCNC(=O)N[C@@H](C)CN(C)C 807577649 582956388 /nfs/dbraw/zinc/95/63/88/582956388.db2.gz WYVDXNPQZQRZJS-VIFPVBQESA-N 0 3 197.282 0.259 20 30 ACEDHN C#CCN(C)C[C@H](O)C(C)(C)C 808751220 582960141 /nfs/dbraw/zinc/96/01/41/582960141.db2.gz UGHYUUXATYKWPF-VIFPVBQESA-N 0 3 169.268 0.958 20 30 ACEDHN C#CCN(C)C[C@@H](O)C(C)(C)C 808751219 582960217 /nfs/dbraw/zinc/96/02/17/582960217.db2.gz UGHYUUXATYKWPF-SECBINFHSA-N 0 3 169.268 0.958 20 30 ACEDHN C#CCN(C)C[C@@H](O)CN(C)C1CC1 809987189 582964137 /nfs/dbraw/zinc/96/41/37/582964137.db2.gz VSLQKORTMXDXTQ-LLVKDONJSA-N 0 3 196.294 0.007 20 30 ACEDHN C#CCN(C)C[C@H](O)CN(C)C1CC1 809987190 582964307 /nfs/dbraw/zinc/96/43/07/582964307.db2.gz VSLQKORTMXDXTQ-NSHDSACASA-N 0 3 196.294 0.007 20 30 ACEDHN C#CCNC(=O)C(C#N)c1ccccn1 812454397 582970009 /nfs/dbraw/zinc/97/00/09/582970009.db2.gz GJWKNRLLMCWEPU-SECBINFHSA-N 0 3 199.213 0.438 20 30 ACEDHN C#CCNC(=O)C(C#N)c1ccccn1 812454402 582970017 /nfs/dbraw/zinc/97/00/17/582970017.db2.gz GJWKNRLLMCWEPU-VIFPVBQESA-N 0 3 199.213 0.438 20 30 ACEDHN C#CCN(C)C(=O)N[C@@H](C)CN(C)C 812375899 582970043 /nfs/dbraw/zinc/97/00/43/582970043.db2.gz NCECDFZTFFFYHF-VIFPVBQESA-N 0 3 197.282 0.211 20 30 ACEDHN C#C[C@H](C)NC(=O)N[C@@H](C)CN(C)C 812376424 582970197 /nfs/dbraw/zinc/97/01/97/582970197.db2.gz SKRVXRBNUCPMML-IUCAKERBSA-N 0 3 197.282 0.257 20 30 ACEDHN C#C[C@@H](C)NC(=O)N[C@@H](C)CN(C)C 812376423 582970232 /nfs/dbraw/zinc/97/02/32/582970232.db2.gz SKRVXRBNUCPMML-BDAKNGLRSA-N 0 3 197.282 0.257 20 30 ACEDHN C#CCN(CC)C[C@H](O)C(C)C 814626251 582977853 /nfs/dbraw/zinc/97/78/53/582977853.db2.gz ZXCVYTRSYUYPKP-JTQLQIEISA-N 0 3 169.268 0.958 20 30 ACEDHN C#CCN(CC)C[C@@H](O)C(C)C 814626252 582978240 /nfs/dbraw/zinc/97/82/40/582978240.db2.gz ZXCVYTRSYUYPKP-SNVBAGLBSA-N 0 3 169.268 0.958 20 30 ACEDHN C#CCN(C)C[C@@H](O)C(C)C 814633839 582978274 /nfs/dbraw/zinc/97/82/74/582978274.db2.gz OMLQYCJCFAGPRM-SECBINFHSA-N 0 3 155.241 0.568 20 30 ACEDHN C#CCN(C)C[C@H](O)C(C)C 814633876 582978901 /nfs/dbraw/zinc/97/89/01/582978901.db2.gz OMLQYCJCFAGPRM-VIFPVBQESA-N 0 3 155.241 0.568 20 30 ACEDHN N=C(N)NN=C1COc2ccccc21 814796682 582978965 /nfs/dbraw/zinc/97/89/65/582978965.db2.gz LISDISAUZXBBSS-UHFFFAOYSA-N 0 3 190.206 0.266 20 30 ACEDHN Cc1cccc(C=NNC(=N)N)c1O 814796907 582979458 /nfs/dbraw/zinc/97/94/58/582979458.db2.gz WASQAJWEAOMJFG-UHFFFAOYSA-N 0 3 192.222 0.518 20 30 ACEDHN C[C@H]1CC(=NNC[C@@H](C)O)CCN1C 814960765 582981509 /nfs/dbraw/zinc/98/15/09/582981509.db2.gz BXTJVBZEIBATHA-DTWKUNHWSA-N 0 3 199.298 0.427 20 30 ACEDHN C[C@@H](O)CNN=C1CCN(C)[C@H](C)C1 814960767 582981607 /nfs/dbraw/zinc/98/16/07/582981607.db2.gz BXTJVBZEIBATHA-RKDXNWHRSA-N 0 3 199.298 0.427 20 30 ACEDHN C[C@H](O)CNN=C1CCN(C)[C@H](C)C1 814960762 582981639 /nfs/dbraw/zinc/98/16/39/582981639.db2.gz BXTJVBZEIBATHA-BDAKNGLRSA-N 0 3 199.298 0.427 20 30 ACEDHN C[C@H](O)CNN=C1CCN(C)[C@@H](C)C1 814960766 582981950 /nfs/dbraw/zinc/98/19/50/582981950.db2.gz BXTJVBZEIBATHA-IUCAKERBSA-N 0 3 199.298 0.427 20 30 ACEDHN C#CCNC(=O)CCN1CC=CCC1 815085596 582982278 /nfs/dbraw/zinc/98/22/78/582982278.db2.gz AZGMPIYCOYKWPZ-UHFFFAOYSA-N 0 3 192.262 0.388 20 30 ACEDHN C=CCOCCN1CCN(C)[C@@H](C)C1 815078994 582982335 /nfs/dbraw/zinc/98/23/35/582982335.db2.gz JMYNHXACFHGCNC-NSHDSACASA-N 0 3 198.310 0.825 20 30 ACEDHN C#CCN(CC)CCOCCC#N 815058410 582982345 /nfs/dbraw/zinc/98/23/45/582982345.db2.gz BPTRIYHDVJNZRZ-UHFFFAOYSA-N 0 3 180.251 0.872 20 30 ACEDHN C#CCNC(=O)CCN(CC)CC#C 815058524 582982502 /nfs/dbraw/zinc/98/25/02/582982502.db2.gz HDFONSIWPUBNCK-UHFFFAOYSA-N 0 3 192.262 0.081 20 30 ACEDHN C#CCN(C)CCOCCC#N 815101271 582982660 /nfs/dbraw/zinc/98/26/60/582982660.db2.gz SVFFPHAGDUKRID-UHFFFAOYSA-N 0 3 166.224 0.482 20 30 ACEDHN C=CCOCCN1CCN(C)[C@H](C)C1 815078993 582982972 /nfs/dbraw/zinc/98/29/72/582982972.db2.gz JMYNHXACFHGCNC-LLVKDONJSA-N 0 3 198.310 0.825 20 30 ACEDHN C=C(CN(C)C)C(=O)NOCC1CC1 817339836 582995182 /nfs/dbraw/zinc/99/51/82/582995182.db2.gz ZIKVTNGSLOMCRJ-UHFFFAOYSA-N 0 3 198.266 0.562 20 30 ACEDHN C=CCN(C(=O)[C@H]1C[C@H]1N)C1CC1 818226745 583005597 /nfs/dbraw/zinc/00/55/97/583005597.db2.gz XHTZPDGVICNQMJ-DTWKUNHWSA-N 0 3 180.251 0.511 20 30 ACEDHN CCNCC(=O)N[C@@H]1CC[C@H](C#N)C1 818613569 583007677 /nfs/dbraw/zinc/00/76/77/583007677.db2.gz UADLSCFOSNWAMK-DTWKUNHWSA-N 0 3 195.266 0.404 20 30 ACEDHN C#CCNC(=O)CCNCCCC#N 819221792 583010874 /nfs/dbraw/zinc/01/08/74/583010874.db2.gz OGKWJRAUIKFYQA-UHFFFAOYSA-N 0 3 193.250 0.019 20 30 ACEDHN CON(C)C(=O)CCNCCCC#N 819222209 583011136 /nfs/dbraw/zinc/01/11/36/583011136.db2.gz UJWQFTKPGNHYGX-UHFFFAOYSA-N 0 3 199.254 0.290 20 30 ACEDHN C=C(CN(C)C)C(=O)N(C)CC#CC 819245636 583011472 /nfs/dbraw/zinc/01/14/72/583011472.db2.gz LIRGECRVMFCZSR-UHFFFAOYSA-N 0 3 194.278 0.586 20 30 ACEDHN C[C@@H](O)CNCc1ccc(C#N)cn1 819312182 583011967 /nfs/dbraw/zinc/01/19/67/583011967.db2.gz PPFLJJRJZZWWCG-MRVPVSSYSA-N 0 3 191.234 0.424 20 30 ACEDHN C[C@H](O)CNCc1ccc(C#N)cn1 819312184 583012036 /nfs/dbraw/zinc/01/20/36/583012036.db2.gz PPFLJJRJZZWWCG-QMMMGPOBSA-N 0 3 191.234 0.424 20 30 ACEDHN CC(C#N)C(=O)NC1=NC[C@H](C)S1 819774829 583014960 /nfs/dbraw/zinc/01/49/60/583014960.db2.gz UBGKNFAWDJWXKV-WDSKDSINSA-N 0 3 197.263 0.754 20 30 ACEDHN CON=C1CCN(CCO)CC1 819806240 583015113 /nfs/dbraw/zinc/01/51/13/583015113.db2.gz NAXWUWBJTRDARM-UHFFFAOYSA-N 0 3 172.228 0.077 20 30 ACEDHN CC(C#N)C(=O)NC1=NC[C@@H](C)S1 819774827 583015131 /nfs/dbraw/zinc/01/51/31/583015131.db2.gz UBGKNFAWDJWXKV-PHDIDXHHSA-N 0 3 197.263 0.754 20 30 ACEDHN CC(C#N)C(=O)NC1=NC[C@H](C)S1 819774828 583015288 /nfs/dbraw/zinc/01/52/88/583015288.db2.gz UBGKNFAWDJWXKV-RITPCOANSA-N 0 3 197.263 0.754 20 30 ACEDHN CCCNN=C1CCN(CCO)CC1 819805813 583015477 /nfs/dbraw/zinc/01/54/77/583015477.db2.gz CGCZAYSOTJMPMS-UHFFFAOYSA-N 0 3 199.298 0.430 20 30 ACEDHN CCON=C1CCN(CCO)CC1 819802857 583015513 /nfs/dbraw/zinc/01/55/13/583015513.db2.gz BNFRQUMNJOCISC-UHFFFAOYSA-N 0 3 186.255 0.467 20 30 ACEDHN C#CCON=C1CCN(CCO)CC1 819813166 583016065 /nfs/dbraw/zinc/01/60/65/583016065.db2.gz LARBRAPPUJITIU-UHFFFAOYSA-N 0 3 196.250 0.080 20 30 ACEDHN C=CCON=C1CCN(CCO)CC1 819813184 583016128 /nfs/dbraw/zinc/01/61/28/583016128.db2.gz LDNKFYKGIKRUDA-UHFFFAOYSA-N 0 3 198.266 0.633 20 30 ACEDHN OCCN1CCC(=NNC2CC2)CC1 819813426 583016310 /nfs/dbraw/zinc/01/63/10/583016310.db2.gz XURKKSAOWCNCMY-UHFFFAOYSA-N 0 3 197.282 0.183 20 30 ACEDHN C=CCNN=C1CCN(CCO)CC1 819813468 583016533 /nfs/dbraw/zinc/01/65/33/583016533.db2.gz OMXLMMGRXMGJIQ-UHFFFAOYSA-N 0 3 197.282 0.206 20 30 ACEDHN C#C[C@@H](C)NC(=O)N(C)CCN(C)C 820427841 583020770 /nfs/dbraw/zinc/02/07/70/583020770.db2.gz LJJAYWYKMPOSCL-SECBINFHSA-N 0 3 197.282 0.211 20 30 ACEDHN C#C[C@H](C)NC(=O)N(C)CCN(C)C 820427845 583020775 /nfs/dbraw/zinc/02/07/75/583020775.db2.gz LJJAYWYKMPOSCL-VIFPVBQESA-N 0 3 197.282 0.211 20 30 ACEDHN C#CCN(C)[C@@H]1CCC(=O)N(C)C1 821322869 583027513 /nfs/dbraw/zinc/02/75/13/583027513.db2.gz NISIELCVGCSFTN-SECBINFHSA-N 0 3 180.251 0.172 20 30 ACEDHN C#CCNC1(COC)CCOCC1 821332295 583027748 /nfs/dbraw/zinc/02/77/48/583027748.db2.gz ODDSFXDWOXDAJH-UHFFFAOYSA-N 0 3 183.251 0.405 20 30 ACEDHN C#CCN(C)[C@H]1CCC(=O)N(C)C1 821322870 583028181 /nfs/dbraw/zinc/02/81/81/583028181.db2.gz NISIELCVGCSFTN-VIFPVBQESA-N 0 3 180.251 0.172 20 30 ACEDHN C=CCN1C[C@H]2CN(C(C)=O)C[C@H]2C1 821329001 583028225 /nfs/dbraw/zinc/02/82/25/583028225.db2.gz SSXUFFXGQTVWAZ-PHIMTYICSA-N 0 3 194.278 0.583 20 30 ACEDHN C#CCN1C[C@H]2CN(C(C)=O)C[C@H]2C1 821329307 583028310 /nfs/dbraw/zinc/02/83/10/583028310.db2.gz YULDSKSITYNMJT-PHIMTYICSA-N 0 3 192.262 0.030 20 30 ACEDHN C#CCN(CC)CCc1cn[nH]n1 821386988 583029107 /nfs/dbraw/zinc/02/91/07/583029107.db2.gz PIFPRJWRHGTTCB-UHFFFAOYSA-N 0 3 178.239 0.302 20 30 ACEDHN C#CCN(CC)CCc1c[nH]nn1 821386988 583029109 /nfs/dbraw/zinc/02/91/09/583029109.db2.gz PIFPRJWRHGTTCB-UHFFFAOYSA-N 0 3 178.239 0.302 20 30 ACEDHN CC(C)C#CC(=O)NC[C@H](C)N(C)C 821521137 583030252 /nfs/dbraw/zinc/03/02/52/583030252.db2.gz RDUFTQHJLKBKMZ-JTQLQIEISA-N 0 3 196.294 0.712 20 30 ACEDHN CC(C)C#CC(=O)NC[C@@H](C)N(C)C 821521138 583030555 /nfs/dbraw/zinc/03/05/55/583030555.db2.gz RDUFTQHJLKBKMZ-SNVBAGLBSA-N 0 3 196.294 0.712 20 30 ACEDHN C#CCN(C)C(=O)CN1CCCC1 822371287 583035196 /nfs/dbraw/zinc/03/51/96/583035196.db2.gz YTWRSOJAGCSZAR-UHFFFAOYSA-N 0 3 180.251 0.174 20 30 ACEDHN C#C[C@@H](C)N(C)C(=O)CN1CCCC1 822473358 583036105 /nfs/dbraw/zinc/03/61/05/583036105.db2.gz WRPYRCYBMIOFPS-SNVBAGLBSA-N 0 3 194.278 0.562 20 30 ACEDHN C#C[C@H](C)N(C)C(=O)CN1CCCC1 822473356 583036236 /nfs/dbraw/zinc/03/62/36/583036236.db2.gz WRPYRCYBMIOFPS-JTQLQIEISA-N 0 3 194.278 0.562 20 30 ACEDHN COC(=O)CC1CC(NCCC#N)C1 822476524 583036642 /nfs/dbraw/zinc/03/66/42/583036642.db2.gz OHALSHICKJARPZ-UHFFFAOYSA-N 0 3 196.250 0.831 20 30 ACEDHN CC#CCN(C)C(=O)CN1CCCC1 823207704 583039733 /nfs/dbraw/zinc/03/97/33/583039733.db2.gz PTESWVZLEBIKEL-UHFFFAOYSA-N 0 3 194.278 0.564 20 30 ACEDHN C#Cc1cnc(NCCN(C)C)nc1 827269887 583053551 /nfs/dbraw/zinc/05/35/51/583053551.db2.gz DWHONFICUZSOMI-UHFFFAOYSA-N 0 3 190.250 0.431 20 30 ACEDHN C=CCCN(C)CC[S@@](C)=O 828401613 583058508 /nfs/dbraw/zinc/05/85/08/583058508.db2.gz PCVNOODWLQGIHL-LLVKDONJSA-N 0 3 175.297 0.873 20 30 ACEDHN C=CCCN(C)CC[S@](C)=O 828401615 583058622 /nfs/dbraw/zinc/05/86/22/583058622.db2.gz PCVNOODWLQGIHL-NSHDSACASA-N 0 3 175.297 0.873 20 30 ACEDHN C#CCN(CC[C@H](C)O)C1CC1 828890928 583060602 /nfs/dbraw/zinc/06/06/02/583060602.db2.gz FYRPAHCMOBXLNZ-VIFPVBQESA-N 0 3 167.252 0.855 20 30 ACEDHN C#CCN(CC[C@@H](C)O)C1CC1 828890927 583061233 /nfs/dbraw/zinc/06/12/33/583061233.db2.gz FYRPAHCMOBXLNZ-SECBINFHSA-N 0 3 167.252 0.855 20 30 ACEDHN C#C[C@H](C)N(C)CC[C@@H](C)O 829282723 583061718 /nfs/dbraw/zinc/06/17/18/583061718.db2.gz ADPCXFVUDASVHK-DTWKUNHWSA-N 0 3 155.241 0.711 20 30 ACEDHN C#C[C@@H](C)N(C)CC[C@H](C)O 829282721 583061991 /nfs/dbraw/zinc/06/19/91/583061991.db2.gz ADPCXFVUDASVHK-BDAKNGLRSA-N 0 3 155.241 0.711 20 30 ACEDHN C#C[C@H](C)N(C)CC[C@H](C)O 829282724 583062349 /nfs/dbraw/zinc/06/23/49/583062349.db2.gz ADPCXFVUDASVHK-IUCAKERBSA-N 0 3 155.241 0.711 20 30 ACEDHN 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583191955 /nfs/dbraw/zinc/19/19/55/583191955.db2.gz XGAYNTJGNMCXEK-UHFFFAOYSA-N 0 3 185.292 0.685 20 30 ACEDHN C#CCOCCN(C)C1CC1 851727868 583191973 /nfs/dbraw/zinc/19/19/73/583191973.db2.gz ZMJHFNQHKOXHTA-UHFFFAOYSA-N 0 3 153.225 0.730 20 30 ACEDHN C#CCOCCN1CCC[C@H](OC)C1 851749875 583192413 /nfs/dbraw/zinc/19/24/13/583192413.db2.gz PLCOJYDOUUBDAS-NSHDSACASA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN1CCOC[C@@H](C)C1 851866254 583196478 /nfs/dbraw/zinc/19/64/78/583196478.db2.gz LWBFSDGGBKGEBH-NSHDSACASA-N 0 3 197.278 0.605 20 30 ACEDHN C#CCOCCN1CCCO[C@H](C)C1 851748168 583192613 /nfs/dbraw/zinc/19/26/13/583192613.db2.gz KFSTVINXPUZHNN-LLVKDONJSA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN(CCCO)C1CC1 851776077 583192729 /nfs/dbraw/zinc/19/27/29/583192729.db2.gz GBYUWZAQOXXFPG-UHFFFAOYSA-N 0 3 197.278 0.483 20 30 ACEDHN C#CCOCCN1CCC[C@@H](OC)C1 851749874 583192830 /nfs/dbraw/zinc/19/28/30/583192830.db2.gz PLCOJYDOUUBDAS-LLVKDONJSA-N 0 3 197.278 0.747 20 30 ACEDHN C#CCOCCN1CCC(C)(O)CC1 851808860 583195853 /nfs/dbraw/zinc/19/58/53/583195853.db2.gz LOFORHDGBDCJGN-UHFFFAOYSA-N 0 3 197.278 0.483 20 30 ACEDHN C#CCOCCN1CC[C@@H](OC)C1 851800620 583195946 /nfs/dbraw/zinc/19/59/46/583195946.db2.gz MWYUOEDMJOBOBV-SNVBAGLBSA-N 0 3 183.251 0.357 20 30 ACEDHN C#CCOCCN1CC[C@H](OC)C1 851799299 583196111 /nfs/dbraw/zinc/19/61/11/583196111.db2.gz MWYUOEDMJOBOBV-JTQLQIEISA-N 0 3 183.251 0.357 20 30 ACEDHN C#CCOCCN1CC[C@@](C)(O)C1 851799620 583196213 /nfs/dbraw/zinc/19/62/13/583196213.db2.gz CMHWRHHCNMJLSM-SNVBAGLBSA-N 0 3 183.251 0.093 20 30 ACEDHN C#CCN(CC)C[C@H]1CNC(=O)C1 851798493 583196256 /nfs/dbraw/zinc/19/62/56/583196256.db2.gz DNUFYEVQXDMKAM-SECBINFHSA-N 0 3 180.251 0.078 20 30 ACEDHN C#CCOCCN1CC[C@](C)(O)C1 851799618 583196531 /nfs/dbraw/zinc/19/65/31/583196531.db2.gz CMHWRHHCNMJLSM-JTQLQIEISA-N 0 3 183.251 0.093 20 30 ACEDHN C#CCN(CC)C[C@@H]1CNC(=O)C1 851798494 583196627 /nfs/dbraw/zinc/19/66/27/583196627.db2.gz DNUFYEVQXDMKAM-VIFPVBQESA-N 0 3 180.251 0.078 20 30 ACEDHN 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583201473 /nfs/dbraw/zinc/20/14/73/583201473.db2.gz KHSUSWLTTKWNDD-GHMZBOCLSA-N 0 3 197.278 0.339 20 30 ACEDHN C=CCN(C)C[C@@H]1CCC(=O)O1 851954303 583201502 /nfs/dbraw/zinc/20/15/02/583201502.db2.gz JYKJRQIHIWHGAT-QMMMGPOBSA-N 0 3 169.224 0.810 20 30 ACEDHN C#CCOCCN(C)C(C)(C)C#C 851987924 583201992 /nfs/dbraw/zinc/20/19/92/583201992.db2.gz ZPUMUKCRLFELBC-UHFFFAOYSA-N 0 3 179.263 0.980 20 30 ACEDHN C#CCOCCN(C)[C@@H](C)C#C 851990242 583202220 /nfs/dbraw/zinc/20/22/20/583202220.db2.gz PWHUXASJZIAUOV-JTQLQIEISA-N 0 3 165.236 0.590 20 30 ACEDHN C#C[C@@H](C)N(C)CCc1cn[nH]n1 851990276 583202242 /nfs/dbraw/zinc/20/22/42/583202242.db2.gz QJFQCRPMBQGANM-MRVPVSSYSA-N 0 3 178.239 0.301 20 30 ACEDHN C#C[C@@H](C)N(C)CCc1c[nH]nn1 851990276 583202246 /nfs/dbraw/zinc/20/22/46/583202246.db2.gz QJFQCRPMBQGANM-MRVPVSSYSA-N 0 3 178.239 0.301 20 30 ACEDHN C#CCNC(=O)CN(C)CCC 110364474 583202399 /nfs/dbraw/zinc/20/23/99/583202399.db2.gz VGTBNLDBHBPNTA-UHFFFAOYSA-N 0 3 168.240 0.078 20 30 ACEDHN 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34060424 166219522 /nfs/dbraw/zinc/21/95/22/166219522.db2.gz GWEQMFFMXGCPJZ-LURJTMIESA-N 0 3 143.186 0.453 20 30 ACEDHN C=C[C@H]1CNCCO1 38548849 166221049 /nfs/dbraw/zinc/22/10/49/166221049.db2.gz GYEQLVFBKDAMHD-LURJTMIESA-N 0 3 113.160 0.161 20 30 ACEDHN CC#CCNC1(CO)CCCC1 53069209 166227600 /nfs/dbraw/zinc/22/76/00/166227600.db2.gz RXNWUHPRACFTBR-UHFFFAOYSA-N 0 3 167.252 0.904 20 30 ACEDHN CC(=O)N([O-])CCCCC[NH3+] 27525435 166255032 /nfs/dbraw/zinc/25/50/32/166255032.db2.gz ATUUAJPBSMFUFR-UHFFFAOYSA-N 0 3 160.217 0.353 20 30 in-vitro ACEDHN CC(C)(C)N1CCN(CC#N)CC1 42342442 166359029 /nfs/dbraw/zinc/35/90/29/166359029.db2.gz OCABUGDONDWUCR-UHFFFAOYSA-N 0 3 181.283 0.926 20 30 ACEDHN C[C@H]1CC(N=NC(=N)N)C[C@@H](C)O1 133745481 343925657 /nfs/dbraw/zinc/92/56/57/343925657.db2.gz WLBMMYLVIZXDBY-OLQVQODUSA-N 0 3 184.243 0.413 20 30 ACEDHN CCCCN(CCO)C(=O)C(C)C#N 44824723 166885876 /nfs/dbraw/zinc/88/58/76/166885876.db2.gz LSHBJRLHJHRQJC-SECBINFHSA-N 0 3 198.266 0.767 20 30 ACEDHN CCCC[C@H](N)C(=O)NCC#N 40860055 166927678 /nfs/dbraw/zinc/92/76/78/166927678.db2.gz SISAMCHQSQCJDY-ZETCQYMHSA-N 0 3 169.228 0.144 20 30 ACEDHN CCN(C)C(=O)C(C)C#N 44814820 167136428 /nfs/dbraw/zinc/13/64/28/167136428.db2.gz BGYYGENARUYSSN-ZCFIWIBFSA-N 0 3 140.186 0.624 20 30 ACEDHN CCN(C)C(=O)C(C)C#N 44814818 167137554 /nfs/dbraw/zinc/13/75/54/167137554.db2.gz BGYYGENARUYSSN-LURJTMIESA-N 0 3 140.186 0.624 20 30 ACEDHN CCN(CC)CC#CCCO 5794483 167163021 /nfs/dbraw/zinc/16/30/21/167163021.db2.gz JFVOKSOPQBAUHN-UHFFFAOYSA-N 0 3 155.241 0.714 20 30 ACEDHN CCN(CC)CC#CCOC 5311449 167164393 /nfs/dbraw/zinc/16/43/93/167164393.db2.gz QGNUSCCTCAGXGT-UHFFFAOYSA-N 0 3 155.241 0.978 20 30 ACEDHN CCN(CCCCC#N)CC(=O)NC 49579458 167180195 /nfs/dbraw/zinc/18/01/95/167180195.db2.gz XVLLJFGXGQBEJK-UHFFFAOYSA-N 0 3 197.282 0.748 20 30 ACEDHN CCN(CCO)CCCC#N 37855286 167184635 /nfs/dbraw/zinc/18/46/35/167184635.db2.gz QFKIWEXXELSXET-UHFFFAOYSA-N 0 3 156.229 0.604 20 30 ACEDHN CCN(CCOC)C(=O)C(C)C#N 44824734 167187694 /nfs/dbraw/zinc/18/76/94/167187694.db2.gz XJWRDUGCVLOSBS-MRVPVSSYSA-N 0 3 184.239 0.641 20 30 ACEDHN CCN(CCOC)C(=O)C(C)C#N 44824733 167188857 /nfs/dbraw/zinc/18/88/57/167188857.db2.gz XJWRDUGCVLOSBS-QMMMGPOBSA-N 0 3 184.239 0.641 20 30 ACEDHN CCN(C[C@@H](C)C#N)C(=O)[C@H](C)N 37821045 167190111 /nfs/dbraw/zinc/19/01/11/167190111.db2.gz HQSTVFQILGUXOY-YUMQZZPRSA-N 0 3 183.255 0.342 20 30 ACEDHN CCN(C[C@H](C)C#N)C(=O)[C@H](C)N 37821046 167193574 /nfs/dbraw/zinc/19/35/74/167193574.db2.gz HQSTVFQILGUXOY-SFYZADRCSA-N 0 3 183.255 0.342 20 30 ACEDHN C[C@H](C#N)CN[C@@H]1CCCN(C)C1 134282719 343938722 /nfs/dbraw/zinc/93/87/22/343938722.db2.gz GBPCBFHECHKBAX-NXEZZACHSA-N 0 3 181.283 0.830 20 30 ACEDHN CCN1CCN(C(=O)C(C)C#N)CC1 44812041 167211282 /nfs/dbraw/zinc/21/12/82/167211282.db2.gz MAMVPOCHSGZYEK-SECBINFHSA-N 0 3 195.266 0.310 20 30 ACEDHN CCN1CCN(C(=O)C(C)C#N)CC1 44812038 167213085 /nfs/dbraw/zinc/21/30/85/167213085.db2.gz MAMVPOCHSGZYEK-VIFPVBQESA-N 0 3 195.266 0.310 20 30 ACEDHN CCN[C@@H](C)CC#N 37871059 167281121 /nfs/dbraw/zinc/28/11/21/167281121.db2.gz YBBPZCNNNYZMBH-LURJTMIESA-N 0 3 112.176 0.898 20 30 ACEDHN CCN[C@H](C)CC#N 37871060 167296364 /nfs/dbraw/zinc/29/63/64/167296364.db2.gz YBBPZCNNNYZMBH-ZCFIWIBFSA-N 0 3 112.176 0.898 20 30 ACEDHN CCOC(=O)CCNC(=O)C(C)C#N 41680680 167329034 /nfs/dbraw/zinc/32/90/34/167329034.db2.gz QXMUXOCHWBUXJN-SSDOTTSWSA-N 0 3 198.222 0.215 20 30 ACEDHN CCOC(=O)CCNC(=O)C(C)C#N 41680679 167329646 /nfs/dbraw/zinc/32/96/46/167329646.db2.gz QXMUXOCHWBUXJN-ZETCQYMHSA-N 0 3 198.222 0.215 20 30 ACEDHN CCOC(=O)CNC(=O)C(C#N)CC 44823666 167332606 /nfs/dbraw/zinc/33/26/06/167332606.db2.gz JZUPCAWLCKBIRY-ZETCQYMHSA-N 0 3 198.222 0.215 20 30 ACEDHN CCOC(=O)CNC(=O)C(C#N)CC 44823667 167333997 /nfs/dbraw/zinc/33/39/97/167333997.db2.gz JZUPCAWLCKBIRY-SSDOTTSWSA-N 0 3 198.222 0.215 20 30 ACEDHN CCOCCCNC(=O)C(C)C#N 44811742 167386059 /nfs/dbraw/zinc/38/60/59/167386059.db2.gz WPDZFYDFKTXKHK-QMMMGPOBSA-N 0 3 184.239 0.689 20 30 ACEDHN CCOCCCNC(=O)C(C)C#N 44811744 167386591 /nfs/dbraw/zinc/38/65/91/167386591.db2.gz WPDZFYDFKTXKHK-MRVPVSSYSA-N 0 3 184.239 0.689 20 30 ACEDHN CC[C@@H](C#N)C(=O)NCCN(C)C 44808841 167440829 /nfs/dbraw/zinc/44/08/29/167440829.db2.gz ODZUZLADTOOQLF-QMMMGPOBSA-N 0 3 183.255 0.214 20 30 ACEDHN CC[C@@H](C#N)C(=O)NC[C@@H](C)N(C)C 45109502 167443701 /nfs/dbraw/zinc/44/37/01/167443701.db2.gz TZDZGFFDAHCWMQ-BDAKNGLRSA-N 0 3 197.282 0.602 20 30 ACEDHN CC[C@H](O)CN1CCC(C#N)CC1 70650496 167668171 /nfs/dbraw/zinc/66/81/71/167668171.db2.gz WQHLUHPVGRFKSS-JTQLQIEISA-N 0 3 182.267 0.993 20 30 ACEDHN CNC(=O)CN[C@H]1CCC[C@H](C#N)C1 307687411 167958547 /nfs/dbraw/zinc/95/85/47/167958547.db2.gz DVBGYLQEOAHEKX-IUCAKERBSA-N 0 3 195.266 0.404 20 30 ACEDHN CNCc1cnn(CCC#N)c1 40932500 168024211 /nfs/dbraw/zinc/02/42/11/168024211.db2.gz PCWYUQLANZJRFX-UHFFFAOYSA-N 0 3 164.212 0.516 20 30 ACEDHN COC1CCN(C(=O)C(C)C#N)CC1 44822559 168145766 /nfs/dbraw/zinc/14/57/66/168145766.db2.gz SHSQZSJEXUYULM-QMMMGPOBSA-N 0 3 196.250 0.783 20 30 ACEDHN COC1CCN(C(=O)C(C)C#N)CC1 44822560 168146091 /nfs/dbraw/zinc/14/60/91/168146091.db2.gz SHSQZSJEXUYULM-MRVPVSSYSA-N 0 3 196.250 0.783 20 30 ACEDHN COC1CN(C(=O)C(C)C#N)C1 306173309 168147548 /nfs/dbraw/zinc/14/75/48/168147548.db2.gz JESVAPOUPUHVDG-ZCFIWIBFSA-N 0 3 168.196 0.003 20 30 ACEDHN COCCCCNC(=O)C(C)C#N 44828184 168151676 /nfs/dbraw/zinc/15/16/76/168151676.db2.gz UUXRIMSNSYWBSW-QMMMGPOBSA-N 0 3 184.239 0.689 20 30 ACEDHN COCCCCNC(=O)C(C)C#N 44828185 168152226 /nfs/dbraw/zinc/15/22/26/168152226.db2.gz UUXRIMSNSYWBSW-MRVPVSSYSA-N 0 3 184.239 0.689 20 30 ACEDHN COCCCN[C@H](C)CC#N 37871370 168155772 /nfs/dbraw/zinc/15/57/72/168155772.db2.gz OXCJNSBXOBYGAG-MRVPVSSYSA-N 0 3 156.229 0.915 20 30 ACEDHN COCCCN[C@@H](C)CC#N 37871369 168155854 /nfs/dbraw/zinc/15/58/54/168155854.db2.gz OXCJNSBXOBYGAG-QMMMGPOBSA-N 0 3 156.229 0.915 20 30 ACEDHN COCCN(C)C(=O)C(C)C#N 44824444 168158912 /nfs/dbraw/zinc/15/89/12/168158912.db2.gz CMFCEPXDOPOMMT-ZETCQYMHSA-N 0 3 170.212 0.251 20 30 ACEDHN COCCN(C)C(=O)C(C)C#N 44824445 168158914 /nfs/dbraw/zinc/15/89/14/168158914.db2.gz CMFCEPXDOPOMMT-SSDOTTSWSA-N 0 3 170.212 0.251 20 30 ACEDHN COCCN1CCC(C#N)CC1 32006522 168160184 /nfs/dbraw/zinc/16/01/84/168160184.db2.gz LDTPFKDDGGOITL-UHFFFAOYSA-N 0 3 168.240 0.868 20 30 ACEDHN COC[C@@H](C)CNC(=O)C(C)C#N 41680594 168178712 /nfs/dbraw/zinc/17/87/12/168178712.db2.gz SXAIXNGRRLMXPX-JGVFFNPUSA-N 0 3 184.239 0.545 20 30 ACEDHN COC[C@@H](C)CNC(=O)C(C)C#N 41680592 168179477 /nfs/dbraw/zinc/17/94/77/168179477.db2.gz SXAIXNGRRLMXPX-YUMQZZPRSA-N 0 3 184.239 0.545 20 30 ACEDHN COC[C@@H](C)NC(=O)C(C)C#N 44809351 168181639 /nfs/dbraw/zinc/18/16/39/168181639.db2.gz ZFARQDYWULOMLZ-RNFRBKRXSA-N 0 3 170.212 0.297 20 30 ACEDHN COC[C@@H](C)NC(=O)C(C)C#N 44809349 168181840 /nfs/dbraw/zinc/18/18/40/168181840.db2.gz ZFARQDYWULOMLZ-NKWVEPMBSA-N 0 3 170.212 0.297 20 30 ACEDHN COC[C@H](C)CNC(=O)C(C)C#N 41680595 168186562 /nfs/dbraw/zinc/18/65/62/168186562.db2.gz SXAIXNGRRLMXPX-HTQZYQBOSA-N 0 3 184.239 0.545 20 30 ACEDHN COC[C@H](C)NC(=O)C(C)C#N 44809348 168186871 /nfs/dbraw/zinc/18/68/71/168186871.db2.gz ZFARQDYWULOMLZ-BQBZGAKWSA-N 0 3 170.212 0.297 20 30 ACEDHN COC[C@H](C)NC(=O)C(C)C#N 44809350 168187802 /nfs/dbraw/zinc/18/78/02/168187802.db2.gz ZFARQDYWULOMLZ-RQJHMYQMSA-N 0 3 170.212 0.297 20 30 ACEDHN COC[C@H](C)CNC(=O)C(C)C#N 41680593 168188244 /nfs/dbraw/zinc/18/82/44/168188244.db2.gz SXAIXNGRRLMXPX-SFYZADRCSA-N 0 3 184.239 0.545 20 30 ACEDHN CO[C@H]1CCCN(C(=O)C(C)C#N)C1 227770750 168215397 /nfs/dbraw/zinc/21/53/97/168215397.db2.gz NXWBUZLUKCDWMR-IUCAKERBSA-N 0 3 196.250 0.783 20 30 ACEDHN C[C@H](CO)CNCc1ccc(C#N)o1 135482940 343964112 /nfs/dbraw/zinc/96/41/12/343964112.db2.gz FGTVINIICFNWGU-QMMMGPOBSA-N 0 3 194.234 0.869 20 30 ACEDHN CO[C@H]1CCCN(C(=O)C(C)C#N)C1 227770761 168215786 /nfs/dbraw/zinc/21/57/86/168215786.db2.gz NXWBUZLUKCDWMR-BDAKNGLRSA-N 0 3 196.250 0.783 20 30 ACEDHN N#Cc1ccc(CNCCO)s1 135495759 343964114 /nfs/dbraw/zinc/96/41/14/343964114.db2.gz UAKVEHYHTJNFLZ-UHFFFAOYSA-N 0 3 182.248 0.702 20 30 ACEDHN COc1ccc(CN)nc1C#N 79066846 168251887 /nfs/dbraw/zinc/25/18/87/168251887.db2.gz QZPPEPSJTQDRAK-UHFFFAOYSA-N 0 3 163.180 0.421 20 30 ACEDHN COC1CN(C(=O)C(C)C#N)C1 306173308 168147709 /nfs/dbraw/zinc/14/77/09/168147709.db2.gz JESVAPOUPUHVDG-LURJTMIESA-N 0 3 168.196 0.003 20 30 ACEDHN CC(C#N)C(=O)N1CCN(C)C[C@@H]1C 227770898 168317257 /nfs/dbraw/zinc/31/72/57/168317257.db2.gz QXXYZCUGUHCLLL-IUCAKERBSA-N 0 3 195.266 0.309 20 30 ACEDHN CC(C#N)C(=O)N1CCOC[C@@H]1C 44823014 168317286 /nfs/dbraw/zinc/31/72/86/168317286.db2.gz USQCOPZQYYGUAD-YUMQZZPRSA-N 0 3 182.223 0.393 20 30 ACEDHN CC(C#N)C(=O)N1CCC(O)CC1 44811673 168317441 /nfs/dbraw/zinc/31/74/41/168317441.db2.gz AWGFKHJRCDYXBY-ZETCQYMHSA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)NCC(F)(F)F 44812477 168317454 /nfs/dbraw/zinc/31/74/54/168317454.db2.gz YYANHEGBGAHXFQ-BYPYZUCNSA-N 0 3 180.129 0.825 20 30 ACEDHN CC(C#N)C(=O)N1CCCC[C@@H]1CO 44824161 168317459 /nfs/dbraw/zinc/31/74/59/168317459.db2.gz BHCSBBLIBHVOJO-DTWKUNHWSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N1CCCN(C)CC1 44813487 168317501 /nfs/dbraw/zinc/31/75/01/168317501.db2.gz ROGZYVOLXCGRCR-VIFPVBQESA-N 0 3 195.266 0.310 20 30 ACEDHN CC(C#N)C(=O)N1CCOCC1(C)C 44824455 168317530 /nfs/dbraw/zinc/31/75/30/168317530.db2.gz GXZKBKIOOFEONK-QMMMGPOBSA-N 0 3 196.250 0.783 20 30 ACEDHN CC(C#N)C(=O)N(C)C1CC1 44814863 168317555 /nfs/dbraw/zinc/31/75/55/168317555.db2.gz KEFMPOFXTIQCDU-LURJTMIESA-N 0 3 152.197 0.767 20 30 ACEDHN CC(C#N)C(=O)N1C[C@@H](C)OC[C@@H]1C 44823050 168317610 /nfs/dbraw/zinc/31/76/10/168317610.db2.gz BVLBGHZESNHPOS-XHNCKOQMSA-N 0 3 196.250 0.782 20 30 ACEDHN CC(C#N)C(=O)N1CCCC[C@H]1CO 44824163 168317644 /nfs/dbraw/zinc/31/76/44/168317644.db2.gz BHCSBBLIBHVOJO-IUCAKERBSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@H](CO)C1 44823415 168317797 /nfs/dbraw/zinc/31/77/97/168317797.db2.gz HDDUZAAPAHSGLD-IUCAKERBSA-N 0 3 196.250 0.377 20 30 ACEDHN CC(C#N)C(=O)N1CCOCC1 44808676 168317854 /nfs/dbraw/zinc/31/78/54/168317854.db2.gz SEQIQOFAWRFPSI-ZETCQYMHSA-N 0 3 168.196 0.005 20 30 ACEDHN CC(C#N)C(=O)NC1CCC1 52211281 168317859 /nfs/dbraw/zinc/31/78/59/168317859.db2.gz BIXKXHXJMPCLKQ-LURJTMIESA-N 0 3 152.197 0.815 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@@H](O)C1 44824539 168317861 /nfs/dbraw/zinc/31/78/61/168317861.db2.gz XYNBHVISKFLOAM-JGVFFNPUSA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)NCC1CC1 44808997 168317937 /nfs/dbraw/zinc/31/79/37/168317937.db2.gz HWKYBSUVRCVIIS-LURJTMIESA-N 0 3 152.197 0.672 20 30 ACEDHN CC(C#N)C(=O)N(C)[C@H]1CCCOC1 334229700 168318059 /nfs/dbraw/zinc/31/80/59/168318059.db2.gz IPNAMKCHJMHFMN-IUCAKERBSA-N 0 3 196.250 0.783 20 30 ACEDHN CC(C#N)C(=O)N1CCO[C@H](C)C1 44808962 168318073 /nfs/dbraw/zinc/31/80/73/168318073.db2.gz RMIMYKDETLYWJX-JGVFFNPUSA-N 0 3 182.223 0.393 20 30 ACEDHN CC(C#N)C(=O)N1CCC(CO)CC1 44814578 168318136 /nfs/dbraw/zinc/31/81/36/168318136.db2.gz BZXKGGWPQIRYKX-QMMMGPOBSA-N 0 3 196.250 0.377 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@H]1CO 44824185 168318191 /nfs/dbraw/zinc/31/81/91/168318191.db2.gz MPUPAJXOQXLRNH-YUMQZZPRSA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)N(C)C 44812253 168318312 /nfs/dbraw/zinc/31/83/12/168318312.db2.gz IWYJMQWDUNLMMF-YFKPBYRVSA-N 0 3 126.159 0.234 20 30 ACEDHN CC(C#N)C(=O)N(CCO)C1CC1 44826524 168318325 /nfs/dbraw/zinc/31/83/25/168318325.db2.gz CKDYAADIHPNAPA-ZETCQYMHSA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@@H]1CO 44824183 168318364 /nfs/dbraw/zinc/31/83/64/168318364.db2.gz MPUPAJXOQXLRNH-JGVFFNPUSA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@@H](CO)C1 44823417 168318397 /nfs/dbraw/zinc/31/83/97/168318397.db2.gz HDDUZAAPAHSGLD-DTWKUNHWSA-N 0 3 196.250 0.377 20 30 ACEDHN C[C@@H](C#N)C(=O)NC1CCN(C)CC1 44822570 168318423 /nfs/dbraw/zinc/31/84/23/168318423.db2.gz VORDGANPVXQPPX-QMMMGPOBSA-N 0 3 195.266 0.356 20 30 ACEDHN CC(C#N)C(=O)NC1CC1 44808795 168318474 /nfs/dbraw/zinc/31/84/74/168318474.db2.gz OXXNRMQPJCAXQT-YFKPBYRVSA-N 0 3 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/nfs/dbraw/zinc/27/02/66/343270266.db2.gz GSFNNVFQGPGPLN-RKDXNWHRSA-N 0 3 196.250 0.831 20 30 ACEDHN CCC(C#N)C(=O)N[C@H](C)C(=O)OC 44825463 343270286 /nfs/dbraw/zinc/27/02/86/343270286.db2.gz HEQJSWUANFEHFY-RNFRBKRXSA-N 0 3 198.222 0.214 20 30 ACEDHN CC[C@H](C)N1CCN(CC#N)CC1 49805726 343276970 /nfs/dbraw/zinc/27/69/70/343276970.db2.gz NTFBOHXSGBBRCB-JTQLQIEISA-N 0 3 181.283 0.926 20 30 ACEDHN CC#CCN[C@@H](C)Cn1cccn1 51663444 343290722 /nfs/dbraw/zinc/29/07/22/343290722.db2.gz VCQFMZORSNQGJY-JTQLQIEISA-N 0 3 177.251 0.885 20 30 ACEDHN CC#CCN(CCC)CCO 51666361 343291312 /nfs/dbraw/zinc/29/13/12/343291312.db2.gz IYWGRMZDJNRQOW-UHFFFAOYSA-N 0 3 155.241 0.714 20 30 ACEDHN CC#CCN1CCCC[C@H]1CO 51666343 343291357 /nfs/dbraw/zinc/29/13/57/343291357.db2.gz VKQCPSQVRTXRAK-JTQLQIEISA-N 0 3 167.252 0.857 20 30 ACEDHN CC#CCN(C)C[C@@H](C)C(=O)OC 51666324 343291380 /nfs/dbraw/zinc/29/13/80/343291380.db2.gz LKQDVGMNZZNHIM-SECBINFHSA-N 0 3 183.251 0.751 20 30 ACEDHN CC#CCN(C)CCCC(=O)OC 51666313 343291414 /nfs/dbraw/zinc/29/14/14/343291414.db2.gz JDAKJSYKLQGKIX-UHFFFAOYSA-N 0 3 183.251 0.895 20 30 ACEDHN CC#CCN(C)C[C@H](C)C(=O)OC 51666326 343291426 /nfs/dbraw/zinc/29/14/26/343291426.db2.gz LKQDVGMNZZNHIM-VIFPVBQESA-N 0 3 183.251 0.751 20 30 ACEDHN CC#CCN(C)CCC(=O)OC 51666322 343291436 /nfs/dbraw/zinc/29/14/36/343291436.db2.gz KIWUGGAHNWEKFO-UHFFFAOYSA-N 0 3 169.224 0.505 20 30 ACEDHN CC#CCN1CCCC[C@@H]1CO 51666341 343291478 /nfs/dbraw/zinc/29/14/78/343291478.db2.gz VKQCPSQVRTXRAK-SNVBAGLBSA-N 0 3 167.252 0.857 20 30 ACEDHN CC#CCN(CC)CCO 51666356 343291493 /nfs/dbraw/zinc/29/14/93/343291493.db2.gz YKBDRGGTINUVMP-UHFFFAOYSA-N 0 3 141.214 0.324 20 30 ACEDHN CC#CCN(C)CCC(=O)OCC 51666321 343291557 /nfs/dbraw/zinc/29/15/57/343291557.db2.gz LKBFLDKNHDYLRC-UHFFFAOYSA-N 0 3 183.251 0.895 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1CCCC[C@@H]1O 52010126 343297537 /nfs/dbraw/zinc/29/75/37/343297537.db2.gz MWDQHQMUUPXWIU-VGMNWLOBSA-N 0 3 196.250 0.566 20 30 ACEDHN CN(C)CCNc1nccnc1C#N 54376954 343322801 /nfs/dbraw/zinc/32/28/01/343322801.db2.gz XICRJQOCGPNNPK-UHFFFAOYSA-N 0 3 191.238 0.322 20 30 ACEDHN C[C@H]1C[C@H](C)CN(C/C(N)=N/O)C1 58443579 343339412 /nfs/dbraw/zinc/33/94/12/343339412.db2.gz HFLWKUKZPCQROZ-YUMQZZPRSA-N 0 3 185.271 0.711 20 30 ACEDHN C[C@H]1C[C@@H](C)CN(C/C(N)=N/O)C1 58443577 343339510 /nfs/dbraw/zinc/33/95/10/343339510.db2.gz HFLWKUKZPCQROZ-OCAPTIKFSA-N 0 3 185.271 0.711 20 30 ACEDHN C#CCN(C)CCCOC 59487517 343345052 /nfs/dbraw/zinc/34/50/52/343345052.db2.gz SYCRJAWNSKMFKQ-UHFFFAOYSA-N 0 3 141.214 0.588 20 30 ACEDHN CN(C)CCNc1cccc(C#N)n1 60023671 343349617 /nfs/dbraw/zinc/34/96/17/343349617.db2.gz OUODHFARFUMQAI-UHFFFAOYSA-N 0 3 190.250 0.927 20 30 ACEDHN N#Cc1ncn(CCN2CCCC2)n1 60060229 343350133 /nfs/dbraw/zinc/35/01/33/343350133.db2.gz WNCJJDFSYMHBHM-UHFFFAOYSA-N 0 3 191.238 0.246 20 30 ACEDHN CC(C#N)C(=O)NC[C@H]1CCOC1 61147071 343355511 /nfs/dbraw/zinc/35/55/11/343355511.db2.gz WYLPPMGVGIYJMK-JGVFFNPUSA-N 0 3 182.223 0.299 20 30 ACEDHN CC(C#N)C(=O)NC[C@@H]1CCOC1 61147070 343355702 /nfs/dbraw/zinc/35/57/02/343355702.db2.gz WYLPPMGVGIYJMK-SFYZADRCSA-N 0 3 182.223 0.299 20 30 ACEDHN CC(C#N)C(=O)NC[C@H]1CCOC1 61147072 343355732 /nfs/dbraw/zinc/35/57/32/343355732.db2.gz WYLPPMGVGIYJMK-HTQZYQBOSA-N 0 3 182.223 0.299 20 30 ACEDHN COCCN(C)CCNCCC#N 61379051 343356360 /nfs/dbraw/zinc/35/63/60/343356360.db2.gz PROJTZOOPZIOPE-UHFFFAOYSA-N 0 3 185.271 0.068 20 30 ACEDHN CN(C)CCNc1ccnc(C#N)c1 61811559 343364076 /nfs/dbraw/zinc/36/40/76/343364076.db2.gz IXYXBPUEOJTULK-UHFFFAOYSA-N 0 3 190.250 0.927 20 30 ACEDHN CC(C#N)C(=O)N1CCCOCC1 61920839 343367771 /nfs/dbraw/zinc/36/77/71/343367771.db2.gz IAVMESHJHWSCSB-QMMMGPOBSA-N 0 3 182.223 0.395 20 30 ACEDHN CN(CCNCCC#N)C1CC1 62010010 343369174 /nfs/dbraw/zinc/36/91/74/343369174.db2.gz LJEIUJHMEZCOBA-UHFFFAOYSA-N 0 3 167.256 0.584 20 30 ACEDHN C[C@H](C#N)C(=O)NCCN(C)C1CC1 62010371 343369311 /nfs/dbraw/zinc/36/93/11/343369311.db2.gz MJEUAUHFIPWLQF-MRVPVSSYSA-N 0 3 195.266 0.356 20 30 ACEDHN COCCCN(C)C(=O)C(C)C#N 62034091 343369965 /nfs/dbraw/zinc/36/99/65/343369965.db2.gz NGRUBTCMRSQQPJ-QMMMGPOBSA-N 0 3 184.239 0.641 20 30 ACEDHN COCCCN(C)C(=O)C(C)C#N 62034092 343370271 /nfs/dbraw/zinc/37/02/71/343370271.db2.gz NGRUBTCMRSQQPJ-MRVPVSSYSA-N 0 3 184.239 0.641 20 30 ACEDHN C=C(Cl)COC1CNC1 62809830 343380857 /nfs/dbraw/zinc/38/08/57/343380857.db2.gz ZPQJCNJCHSQHPT-UHFFFAOYSA-N 0 3 147.605 0.727 20 30 ACEDHN CC[C@H](C#N)OC1CNC1 62809972 343381059 /nfs/dbraw/zinc/38/10/59/343381059.db2.gz VKBQDPYKPDRLIS-ZCFIWIBFSA-N 0 3 140.186 0.277 20 30 ACEDHN C=C[C@@H](C)OC1CNC1 62809944 343381076 /nfs/dbraw/zinc/38/10/76/343381076.db2.gz ZVDXOQUOPSKBLF-ZCFIWIBFSA-N 0 3 127.187 0.549 20 30 ACEDHN CC[C@@H](C#N)OC1CNC1 62809971 343381091 /nfs/dbraw/zinc/38/10/91/343381091.db2.gz VKBQDPYKPDRLIS-LURJTMIESA-N 0 3 140.186 0.277 20 30 ACEDHN C=C[C@H](C)OC1CNC1 62809943 343381158 /nfs/dbraw/zinc/38/11/58/343381158.db2.gz ZVDXOQUOPSKBLF-LURJTMIESA-N 0 3 127.187 0.549 20 30 ACEDHN C=C(Br)COC1CNC1 62809921 343381200 /nfs/dbraw/zinc/38/12/00/343381200.db2.gz QBFSZFWIYVZJAZ-UHFFFAOYSA-N 0 3 192.056 0.883 20 30 ACEDHN CN(CC#N)CCN1CCCC1 63051918 343398626 /nfs/dbraw/zinc/39/86/26/343398626.db2.gz XUSXGEKRRPLCFJ-UHFFFAOYSA-N 0 3 167.256 0.538 20 30 ACEDHN C[C@H](N)C(=O)N(C)[C@@H](C)CC#N 63092949 343401367 /nfs/dbraw/zinc/40/13/67/343401367.db2.gz MCYUQBHOBGVLQV-BQBZGAKWSA-N 0 3 169.228 0.094 20 30 ACEDHN C[C@@H](N)C(=O)N(C)[C@H](C)CC#N 63093072 343401414 /nfs/dbraw/zinc/40/14/14/343401414.db2.gz MCYUQBHOBGVLQV-RNFRBKRXSA-N 0 3 169.228 0.094 20 30 ACEDHN C[C@@H](CC#N)N(C)C(=O)[C@@H](C)N 63093071 343401443 /nfs/dbraw/zinc/40/14/43/343401443.db2.gz MCYUQBHOBGVLQV-NKWVEPMBSA-N 0 3 169.228 0.094 20 30 ACEDHN C[C@H](N)C(=O)N(C)[C@H](C)CC#N 63092951 343401550 /nfs/dbraw/zinc/40/15/50/343401550.db2.gz MCYUQBHOBGVLQV-RQJHMYQMSA-N 0 3 169.228 0.094 20 30 ACEDHN CC[C@@H](N)C(=O)N(C)[C@@H](C)CC#N 63093380 343401793 /nfs/dbraw/zinc/40/17/93/343401793.db2.gz NUPHJEHJQNIYIP-JGVFFNPUSA-N 0 3 183.255 0.484 20 30 ACEDHN CN[C@@H](C)C(=O)N(C)[C@@H](C)CC#N 63093450 343401863 /nfs/dbraw/zinc/40/18/63/343401863.db2.gz ADNUVTCDTWPYCI-YUMQZZPRSA-N 0 3 183.255 0.355 20 30 ACEDHN CC[C@@H](N)C(=O)N(C)[C@H](C)CC#N 63093385 343401871 /nfs/dbraw/zinc/40/18/71/343401871.db2.gz NUPHJEHJQNIYIP-HTQZYQBOSA-N 0 3 183.255 0.484 20 30 ACEDHN CC(C)NCC(=O)N(C)[C@H](C)CC#N 63093388 343401889 /nfs/dbraw/zinc/40/18/89/343401889.db2.gz MAQXSHJNWUJKSB-SECBINFHSA-N 0 3 197.282 0.745 20 30 ACEDHN C[C@@H](CC#N)N(C)C(=O)CNC1CC1 63093391 343401949 /nfs/dbraw/zinc/40/19/49/343401949.db2.gz XONNPFRMQYVDIJ-QMMMGPOBSA-N 0 3 195.266 0.499 20 30 ACEDHN CN[C@@H](C)C(=O)N(C)[C@H](C)CC#N 63093451 343401990 /nfs/dbraw/zinc/40/19/90/343401990.db2.gz ADNUVTCDTWPYCI-SFYZADRCSA-N 0 3 183.255 0.355 20 30 ACEDHN C[C@H](CC#N)N(C)C(=O)CNC1CC1 63093394 343402013 /nfs/dbraw/zinc/40/20/13/343402013.db2.gz XONNPFRMQYVDIJ-MRVPVSSYSA-N 0 3 195.266 0.499 20 30 ACEDHN CC[C@H](N)C(=O)N(C)[C@@H](C)CC#N 63093378 343402021 /nfs/dbraw/zinc/40/20/21/343402021.db2.gz NUPHJEHJQNIYIP-YUMQZZPRSA-N 0 3 183.255 0.484 20 30 ACEDHN CC(C)NCC(=O)N(C)[C@@H](C)CC#N 63093386 343402073 /nfs/dbraw/zinc/40/20/73/343402073.db2.gz MAQXSHJNWUJKSB-VIFPVBQESA-N 0 3 197.282 0.745 20 30 ACEDHN C=CCNC(=O)CNC[C@@H]1CCCO1 66214048 343409283 /nfs/dbraw/zinc/40/92/83/343409283.db2.gz VDUMDZBVJRGFEF-VIFPVBQESA-N 0 3 198.266 0.057 20 30 ACEDHN C=CCNC(=O)CNC[C@H]1CCCO1 66214049 343409590 /nfs/dbraw/zinc/40/95/90/343409590.db2.gz VDUMDZBVJRGFEF-SECBINFHSA-N 0 3 198.266 0.057 20 30 ACEDHN Cc1csc(C#CCN)n1 68576123 343411725 /nfs/dbraw/zinc/41/17/25/343411725.db2.gz VOIJURIKGKOMKG-UHFFFAOYSA-N 0 3 152.222 0.762 20 30 ACEDHN C#CCN[C@@H]1CCCOC1 69606516 343426247 /nfs/dbraw/zinc/42/62/47/343426247.db2.gz YWVLPVGZNLGCTE-MRVPVSSYSA-N 0 3 139.198 0.388 20 30 ACEDHN C#CCN[C@H]1CCCOC1 69606517 343426424 /nfs/dbraw/zinc/42/64/24/343426424.db2.gz YWVLPVGZNLGCTE-QMMMGPOBSA-N 0 3 139.198 0.388 20 30 ACEDHN [NH3+][C@@H]1CCC[C@@H](C(=O)N[O-])C1 69635422 343429135 /nfs/dbraw/zinc/42/91/35/343429135.db2.gz LJJWLTSOZCNPSF-PHDIDXHHSA-N 0 3 158.201 0.009 20 30 ACEDHN CC(C#N)C(=O)N(C)Cc1cn[nH]c1 69763705 343439834 /nfs/dbraw/zinc/43/98/34/343439834.db2.gz ZXTPLGJAYWFXRI-SSDOTTSWSA-N 0 3 192.222 0.528 20 30 ACEDHN C#CCCN1CCCC[C@H]1C(N)=O 70159413 343475552 /nfs/dbraw/zinc/47/55/52/343475552.db2.gz HNTBKBIYUFHGCS-VIFPVBQESA-N 0 3 180.251 0.350 20 30 ACEDHN C#CCCN1CCCC[C@@H]1C(N)=O 70159412 343475764 /nfs/dbraw/zinc/47/57/64/343475764.db2.gz HNTBKBIYUFHGCS-SECBINFHSA-N 0 3 180.251 0.350 20 30 ACEDHN N/C(CNC1CCCC1)=N\O 70199663 343478394 /nfs/dbraw/zinc/47/83/94/343478394.db2.gz UPPNNLIIQXDNBF-UHFFFAOYSA-N 0 3 157.217 0.265 20 30 ACEDHN N#CC1CCN(CCCO)CC1 70212626 343479280 /nfs/dbraw/zinc/47/92/80/343479280.db2.gz ASVVYTAUVZKYMH-UHFFFAOYSA-N 0 3 168.240 0.604 20 30 ACEDHN N/C(=N/O)C1(N)CCCC1 70286916 343486665 /nfs/dbraw/zinc/48/66/65/343486665.db2.gz TXIFWNZLQVCPGW-UHFFFAOYSA-N 0 3 143.190 0.004 20 30 ACEDHN C=CCCOC1CNC1 70592937 343499500 /nfs/dbraw/zinc/49/95/00/343499500.db2.gz HTWXFXCGWXQSJR-UHFFFAOYSA-N 0 3 127.187 0.551 20 30 ACEDHN C=CCCN1CCN(CCO)CC1 70595448 343500388 /nfs/dbraw/zinc/50/03/88/343500388.db2.gz FPFDJRVKOUYZEC-UHFFFAOYSA-N 0 3 184.283 0.172 20 30 ACEDHN NCc1ccc(/C(N)=N/O)cc1F 70603415 343501893 /nfs/dbraw/zinc/50/18/93/343501893.db2.gz DNJUBYITMSWECH-UHFFFAOYSA-N 0 3 183.186 0.379 20 30 ACEDHN CC#CCn1cc(CN)cn1 70630943 343510175 /nfs/dbraw/zinc/51/01/75/343510175.db2.gz MTDPJPMGWMHHDS-UHFFFAOYSA-N 0 3 149.197 0.365 20 30 ACEDHN C=CCCn1cc(CN)cn1 70630946 343510308 /nfs/dbraw/zinc/51/03/08/343510308.db2.gz XARNNNLBPMFEFW-UHFFFAOYSA-N 0 3 151.213 0.918 20 30 ACEDHN CC#CCn1cc(CNC)cn1 70631448 343510531 /nfs/dbraw/zinc/51/05/31/343510531.db2.gz FBPGXAMTVSMZCB-UHFFFAOYSA-N 0 3 163.224 0.626 20 30 ACEDHN C#CCCn1cc(CNC)cn1 70631454 343510574 /nfs/dbraw/zinc/51/05/74/343510574.db2.gz TZLDORUKKMOOAV-UHFFFAOYSA-N 0 3 163.224 0.626 20 30 ACEDHN C#CCCn1cc(CN)cn1 70650502 343518890 /nfs/dbraw/zinc/51/88/90/343518890.db2.gz KUTOPXUTABIUML-UHFFFAOYSA-N 0 3 149.197 0.365 20 30 ACEDHN CC[C@@H](O)CN1CCC(C#N)CC1 70650497 343518969 /nfs/dbraw/zinc/51/89/69/343518969.db2.gz WQHLUHPVGRFKSS-SNVBAGLBSA-N 0 3 182.267 0.993 20 30 ACEDHN CC[C@@H](COC)NC(=O)C(C)C#N 70659227 343520752 /nfs/dbraw/zinc/52/07/52/343520752.db2.gz VBHYTOKQLDWGAG-YUMQZZPRSA-N 0 3 184.239 0.687 20 30 ACEDHN CC[C@H](COC)NC(=O)C(C)C#N 70659228 343520908 /nfs/dbraw/zinc/52/09/08/343520908.db2.gz VBHYTOKQLDWGAG-JGVFFNPUSA-N 0 3 184.239 0.687 20 30 ACEDHN CC[C@H](COC)NC(=O)C(C)C#N 70659230 343520956 /nfs/dbraw/zinc/52/09/56/343520956.db2.gz VBHYTOKQLDWGAG-HTQZYQBOSA-N 0 3 184.239 0.687 20 30 ACEDHN CC[C@@H](COC)NC(=O)C(C)C#N 70659229 343520983 /nfs/dbraw/zinc/52/09/83/343520983.db2.gz VBHYTOKQLDWGAG-SFYZADRCSA-N 0 3 184.239 0.687 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1CCCOC1 71023896 343548713 /nfs/dbraw/zinc/54/87/13/343548713.db2.gz MQVONBMAFNHJHN-HTQZYQBOSA-N 0 3 182.223 0.441 20 30 ACEDHN CN(CCCC#N)CC(C)(C)O 78779291 343585342 /nfs/dbraw/zinc/58/53/42/343585342.db2.gz WSKCOQYVZBMKMM-UHFFFAOYSA-N 0 3 170.256 0.993 20 30 ACEDHN COCC[C@H](C)NC(=O)C(C)C#N 80695083 343591991 /nfs/dbraw/zinc/59/19/91/343591991.db2.gz ASKBNIDLXWDDAC-SFYZADRCSA-N 0 3 184.239 0.687 20 30 ACEDHN COCC[C@H](C)NC(=O)C(C)C#N 80695070 343591698 /nfs/dbraw/zinc/59/16/98/343591698.db2.gz ASKBNIDLXWDDAC-YUMQZZPRSA-N 0 3 184.239 0.687 20 30 ACEDHN COCC[C@@H](C)NC(=O)C(C)C#N 80695077 343591781 /nfs/dbraw/zinc/59/17/81/343591781.db2.gz ASKBNIDLXWDDAC-JGVFFNPUSA-N 0 3 184.239 0.687 20 30 ACEDHN CCc1csc(NC(=N)N)n1 82026124 343595101 /nfs/dbraw/zinc/59/51/01/343595101.db2.gz WCMBOIROQSQNJZ-UHFFFAOYSA-N 0 3 170.241 0.610 20 30 ACEDHN C=CCN1CCN(CC(C)(C)O)CC1 82403977 343601726 /nfs/dbraw/zinc/60/17/26/343601726.db2.gz WGJIQDADQTTWGL-UHFFFAOYSA-N 0 3 198.310 0.561 20 30 ACEDHN CCN1CCN(CC#N)C[C@@H]1C 82478112 343605059 /nfs/dbraw/zinc/60/50/59/343605059.db2.gz NUDUDPGLNCCADL-VIFPVBQESA-N 0 3 167.256 0.536 20 30 ACEDHN CN1CCN(CCC#N)CC1(C)C 82478135 343605126 /nfs/dbraw/zinc/60/51/26/343605126.db2.gz XQAXATJBJCQBGK-UHFFFAOYSA-N 0 3 181.283 0.926 20 30 ACEDHN C[C@H](C#N)C(=O)N(C)CCN(C)C 82542104 343606333 /nfs/dbraw/zinc/60/63/33/343606333.db2.gz VFSBGOKYJDNJII-MRVPVSSYSA-N 0 3 183.255 0.166 20 30 ACEDHN CC[C@H](C#N)C(=O)N(C)CCN(C)C 82542107 343606384 /nfs/dbraw/zinc/60/63/84/343606384.db2.gz QWWZLESIKWBYDO-SECBINFHSA-N 0 3 197.282 0.556 20 30 ACEDHN CN(C)CCN(C)C(=O)C(C)(C)C#N 82542099 343606438 /nfs/dbraw/zinc/60/64/38/343606438.db2.gz QKHMXXZWRNNHMK-UHFFFAOYSA-N 0 3 197.282 0.556 20 30 ACEDHN CC[C@@H](C#N)C(=O)N(C)CCN(C)C 82542106 343606458 /nfs/dbraw/zinc/60/64/58/343606458.db2.gz QWWZLESIKWBYDO-VIFPVBQESA-N 0 3 197.282 0.556 20 30 ACEDHN CC(C#N)C(=O)NCC1CCOCC1 82545612 343606491 /nfs/dbraw/zinc/60/64/91/343606491.db2.gz CAJPRCDGCISOIE-QMMMGPOBSA-N 0 3 196.250 0.689 20 30 ACEDHN CC(C#N)C(=O)NCC1CCOCC1 82545613 343606530 /nfs/dbraw/zinc/60/65/30/343606530.db2.gz CAJPRCDGCISOIE-MRVPVSSYSA-N 0 3 196.250 0.689 20 30 ACEDHN C[C@H](CC#N)NCC1(C)COC1 82694062 343610918 /nfs/dbraw/zinc/61/09/18/343610918.db2.gz CUPASYRIBSICOB-MRVPVSSYSA-N 0 3 168.240 0.915 20 30 ACEDHN C[C@@H](CC#N)NCC1(C)COC1 82694060 343610999 /nfs/dbraw/zinc/61/09/99/343610999.db2.gz CUPASYRIBSICOB-QMMMGPOBSA-N 0 3 168.240 0.915 20 30 ACEDHN CN(C)CCNC(=O)C1(C#N)CCC1 82737650 343612045 /nfs/dbraw/zinc/61/20/45/343612045.db2.gz DOLDQOTYMKMXHX-UHFFFAOYSA-N 0 3 195.266 0.358 20 30 ACEDHN CC(C#N)C(=O)NCC[C@H](C)O 82997355 343616094 /nfs/dbraw/zinc/61/60/94/343616094.db2.gz BCHCXGXGQMQYOD-BQBZGAKWSA-N 0 3 170.212 0.033 20 30 ACEDHN CC(C#N)C(=O)NCC[C@H](C)O 82997359 343616178 /nfs/dbraw/zinc/61/61/78/343616178.db2.gz BCHCXGXGQMQYOD-RQJHMYQMSA-N 0 3 170.212 0.033 20 30 ACEDHN CC[C@H](CC#N)NC[C@@H](C)CO 83386016 343618734 /nfs/dbraw/zinc/61/87/34/343618734.db2.gz TZKRHGPYADPVTQ-RKDXNWHRSA-N 0 3 170.256 0.897 20 30 ACEDHN CC[C@@H](CC#N)NC[C@@H](C)CO 83386015 343618839 /nfs/dbraw/zinc/61/88/39/343618839.db2.gz 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0 3 170.256 0.994 20 30 ACEDHN CC#CCN(CC)CCCO 128483762 343832748 /nfs/dbraw/zinc/83/27/48/343832748.db2.gz VHVOXHCXGNQDAY-UHFFFAOYSA-N 0 3 155.241 0.714 20 30 ACEDHN CC(C#N)C(=O)NC1(C)CC1 128732852 343836629 /nfs/dbraw/zinc/83/66/29/343836629.db2.gz AGLJKXAZZYZKGF-LURJTMIESA-N 0 3 152.197 0.815 20 30 ACEDHN CC(C#N)C(=O)NC1(C)CC1 128733064 343837036 /nfs/dbraw/zinc/83/70/36/343837036.db2.gz AGLJKXAZZYZKGF-ZCFIWIBFSA-N 0 3 152.197 0.815 20 30 ACEDHN CC(C)(C#N)CNC(=O)C(C)(C)N 129246025 343846979 /nfs/dbraw/zinc/84/69/79/343846979.db2.gz WYQDMQUAEHEJBS-UHFFFAOYSA-N 0 3 183.255 0.390 20 30 ACEDHN CN(C)CCNc1cccnc1C#N 129804570 343856694 /nfs/dbraw/zinc/85/66/94/343856694.db2.gz IPEQDCXGVREAGM-UHFFFAOYSA-N 0 3 190.250 0.927 20 30 ACEDHN C[C@@H](CN(C)C)NC(=O)C(C)(C)C#N 130408446 343868128 /nfs/dbraw/zinc/86/81/28/343868128.db2.gz CJOZSPWDTJRLAL-QMMMGPOBSA-N 0 3 197.282 0.602 20 30 ACEDHN CC[C@@H](C#N)C(=O)N[C@@H](C)CN(C)C 130408874 343868177 /nfs/dbraw/zinc/86/81/77/343868177.db2.gz 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165855660 344271670 /nfs/dbraw/zinc/27/16/70/344271670.db2.gz FYCNZERVRROBRP-ZJUUUORDSA-N 0 3 182.267 0.993 20 30 ACEDHN C#C[C@@H](C)N[C@@H]1CCCNC(=O)C1 166655641 344286561 /nfs/dbraw/zinc/28/65/61/344286561.db2.gz DWPQSVSZOBTENT-RKDXNWHRSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@@H](C)N[C@H]1CCCNC(=O)C1 166655857 344286619 /nfs/dbraw/zinc/28/66/19/344286619.db2.gz DWPQSVSZOBTENT-BDAKNGLRSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@H](C)N[C@H]1CCCNC(=O)C1 166655743 344286749 /nfs/dbraw/zinc/28/67/49/344286749.db2.gz DWPQSVSZOBTENT-IUCAKERBSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@H](C)N[C@@H]1CCCNC(=O)C1 166655530 344286758 /nfs/dbraw/zinc/28/67/58/344286758.db2.gz DWPQSVSZOBTENT-DTWKUNHWSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@H](C)N[C@H](C)[C@@H](C)O 166747425 344288304 /nfs/dbraw/zinc/28/83/04/344288304.db2.gz OSTMOMWORZYTDI-XLPZGREQSA-N 0 3 141.214 0.367 20 30 ACEDHN C#C[C@H](C)N[C@@H](C)[C@@H](C)O 166747238 344288447 /nfs/dbraw/zinc/28/84/47/344288447.db2.gz OSTMOMWORZYTDI-BIIVOSGPSA-N 0 3 141.214 0.367 20 30 ACEDHN C#C[C@@H](C)NC(=O)[C@H]1CCCCN1 166771694 344288900 /nfs/dbraw/zinc/28/89/00/344288900.db2.gz MTTDZDSKMHMBJY-RKDXNWHRSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@H]1CCCCN1 166771587 344288944 /nfs/dbraw/zinc/28/89/44/344288944.db2.gz MTTDZDSKMHMBJY-DTWKUNHWSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@@H](C)NC(=O)[C@@H]1CCCCN1 166780680 344289133 /nfs/dbraw/zinc/28/91/33/344289133.db2.gz MTTDZDSKMHMBJY-BDAKNGLRSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@H](C)NC(=O)[C@@H]1CCCCN1 166780562 344289219 /nfs/dbraw/zinc/28/92/19/344289219.db2.gz MTTDZDSKMHMBJY-IUCAKERBSA-N 0 3 180.251 0.266 20 30 ACEDHN C#C[C@H](C)NC(=O)C(C)C#N 166841888 344290209 /nfs/dbraw/zinc/29/02/09/344290209.db2.gz OFFAOEUVVZGDEV-RQJHMYQMSA-N 0 3 150.181 0.284 20 30 ACEDHN C#C[C@@H](C)NC(=O)C(C)C#N 166842005 344290290 /nfs/dbraw/zinc/29/02/90/344290290.db2.gz OFFAOEUVVZGDEV-RNFRBKRXSA-N 0 3 150.181 0.284 20 30 ACEDHN C#C[C@H](C)NC(=O)C(C)C#N 166841664 344290403 /nfs/dbraw/zinc/29/04/03/344290403.db2.gz OFFAOEUVVZGDEV-BQBZGAKWSA-N 0 3 150.181 0.284 20 30 ACEDHN C#C[C@@H](C)NC(=O)C(C)C#N 166841775 344290418 /nfs/dbraw/zinc/29/04/18/344290418.db2.gz OFFAOEUVVZGDEV-NKWVEPMBSA-N 0 3 150.181 0.284 20 30 ACEDHN C#CCNC(=O)[C@@H]1C[C@@H](C)CCN1 167383780 344303827 /nfs/dbraw/zinc/30/38/27/344303827.db2.gz QXSDVFDKQQKJER-IUCAKERBSA-N 0 3 180.251 0.124 20 30 ACEDHN C#CCNC(=O)[C@@H]1C[C@H](C)CCN1 167383662 344303832 /nfs/dbraw/zinc/30/38/32/344303832.db2.gz QXSDVFDKQQKJER-BDAKNGLRSA-N 0 3 180.251 0.124 20 30 ACEDHN C#CCNC(=O)[C@H]1C[C@@H](C)CCN1 167383996 344303837 /nfs/dbraw/zinc/30/38/37/344303837.db2.gz QXSDVFDKQQKJER-DTWKUNHWSA-N 0 3 180.251 0.124 20 30 ACEDHN C#CCNC(=O)[C@H]1C[C@H](C)CCN1 167383885 344304027 /nfs/dbraw/zinc/30/40/27/344304027.db2.gz QXSDVFDKQQKJER-RKDXNWHRSA-N 0 3 180.251 0.124 20 30 ACEDHN CC(C#N)C(=O)NN1CCCCC1 167644506 344310319 /nfs/dbraw/zinc/31/03/19/344310319.db2.gz JFJZGQPWSLHGGK-QMMMGPOBSA-N 0 3 181.239 0.663 20 30 ACEDHN CC(C#N)C(=O)NN1CCCCC1 167644618 344310340 /nfs/dbraw/zinc/31/03/40/344310340.db2.gz JFJZGQPWSLHGGK-MRVPVSSYSA-N 0 3 181.239 0.663 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1C[C@H](O)C1(C)C 168277573 344326839 /nfs/dbraw/zinc/32/68/39/344326839.db2.gz XOQLPMPMIUHJHO-CSMHCCOUSA-N 0 3 196.250 0.422 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1C[C@H](O)C1(C)C 168277375 344327138 /nfs/dbraw/zinc/32/71/38/344327138.db2.gz XOQLPMPMIUHJHO-PRJMDXOYSA-N 0 3 196.250 0.422 20 30 ACEDHN C=C1CCN(CCO)CC1 201505981 344365401 /nfs/dbraw/zinc/36/54/01/344365401.db2.gz LDZBQVOFSWHSPB-UHFFFAOYSA-N 0 3 141.214 0.631 20 30 ACEDHN CC[C@@H](CO)NC(=O)C(C)C#N 217848736 344406515 /nfs/dbraw/zinc/40/65/15/344406515.db2.gz ZULNYPSNWDJSJT-BQBZGAKWSA-N 0 3 170.212 0.033 20 30 ACEDHN CC[C@@H](CO)NC(=O)C(C)C#N 217848814 344406690 /nfs/dbraw/zinc/40/66/90/344406690.db2.gz ZULNYPSNWDJSJT-RQJHMYQMSA-N 0 3 170.212 0.033 20 30 ACEDHN CC(C)C[C@H](CO)NC(=O)C(C)C#N 218168196 344410231 /nfs/dbraw/zinc/41/02/31/344410231.db2.gz DSCABEAVOILKTJ-DTWKUNHWSA-N 0 3 198.266 0.669 20 30 ACEDHN CC(C)C[C@H](CO)NC(=O)C(C)C#N 218168324 344410236 /nfs/dbraw/zinc/41/02/36/344410236.db2.gz DSCABEAVOILKTJ-RKDXNWHRSA-N 0 3 198.266 0.669 20 30 ACEDHN CC(C#N)C(=O)N1C[C@@H](C)OC[C@@H]1C 218403512 344411825 /nfs/dbraw/zinc/41/18/25/344411825.db2.gz BVLBGHZESNHPOS-HRDYMLBCSA-N 0 3 196.250 0.782 20 30 ACEDHN CCN(CCNCCC#N)C1CC1 218463115 344412931 /nfs/dbraw/zinc/41/29/31/344412931.db2.gz WGHMSYGLYFANTQ-UHFFFAOYSA-N 0 3 181.283 0.974 20 30 ACEDHN CN(C)CCNc1ncncc1C#N 219327454 344422392 /nfs/dbraw/zinc/42/23/92/344422392.db2.gz STXSRKUADLTDHM-UHFFFAOYSA-N 0 3 191.238 0.322 20 30 ACEDHN C[C@H](CC#N)NC[C@H]1CCCN1C 219415405 344423480 /nfs/dbraw/zinc/42/34/80/344423480.db2.gz UOWLFUBCCXNUOM-NXEZZACHSA-N 0 3 181.283 0.972 20 30 ACEDHN C[C@@H](CC#N)NC[C@H]1CCCN1C 219415333 344423560 /nfs/dbraw/zinc/42/35/60/344423560.db2.gz UOWLFUBCCXNUOM-VHSXEESVSA-N 0 3 181.283 0.972 20 30 ACEDHN CNC(=O)CCN(C)CCCC#N 219450602 344424182 /nfs/dbraw/zinc/42/41/82/344424182.db2.gz SCDBJTMQFZCSPC-UHFFFAOYSA-N 0 3 183.255 0.358 20 30 ACEDHN C[C@@H](CC(N)=O)NCC1(CC#N)CC1 220455276 344432569 /nfs/dbraw/zinc/43/25/69/344432569.db2.gz XLLCBGCWHSWRAO-QMMMGPOBSA-N 0 3 195.266 0.534 20 30 ACEDHN C[C@H](CC(N)=O)NCC1(CC#N)CC1 220455353 344432576 /nfs/dbraw/zinc/43/25/76/344432576.db2.gz XLLCBGCWHSWRAO-MRVPVSSYSA-N 0 3 195.266 0.534 20 30 ACEDHN CC#CCN(CC)CCOC 220596085 344433969 /nfs/dbraw/zinc/43/39/69/344433969.db2.gz PAFWODBULGTCGR-UHFFFAOYSA-N 0 3 155.241 0.978 20 30 ACEDHN CC#CC(=O)NC[C@H]1CCCN1C 220831949 344435716 /nfs/dbraw/zinc/43/57/16/344435716.db2.gz HIKWLYFMQPJIFB-SECBINFHSA-N 0 3 180.251 0.220 20 30 ACEDHN CC(C#N)C(=O)N(CCO)C1CCC1 222142109 344449015 /nfs/dbraw/zinc/44/90/15/344449015.db2.gz YITHUXXOQLLQIJ-QMMMGPOBSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N(CCO)C1CCC1 222142162 344449374 /nfs/dbraw/zinc/44/93/74/344449374.db2.gz YITHUXXOQLLQIJ-MRVPVSSYSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N[C@H](CCO)C(C)C 223301437 344459242 /nfs/dbraw/zinc/45/92/42/344459242.db2.gz GGILHODGVHYRRZ-RKDXNWHRSA-N 0 3 198.266 0.669 20 30 ACEDHN CC(C#N)C(=O)N[C@@H](CCO)C(C)C 223301390 344459259 /nfs/dbraw/zinc/45/92/59/344459259.db2.gz GGILHODGVHYRRZ-IUCAKERBSA-N 0 3 198.266 0.669 20 30 ACEDHN CCN1CCN(CC#N)[C@@H](C)C1 223321428 344459465 /nfs/dbraw/zinc/45/94/65/344459465.db2.gz CZOIAQBSSDOXKP-VIFPVBQESA-N 0 3 167.256 0.536 20 30 ACEDHN CC(C#N)C(=O)N[C@H](CCO)C(C)C 223301342 344459489 /nfs/dbraw/zinc/45/94/89/344459489.db2.gz GGILHODGVHYRRZ-DTWKUNHWSA-N 0 3 198.266 0.669 20 30 ACEDHN CC(C#N)C(=O)NCc1ccn(C)c1 223656345 344461328 /nfs/dbraw/zinc/46/13/28/344461328.db2.gz AIOBVFDQDUMCGU-MRVPVSSYSA-N 0 3 191.234 0.801 20 30 ACEDHN CNC(=O)[C@H](C)CN(C)CCCC#N 223669861 344461349 /nfs/dbraw/zinc/46/13/49/344461349.db2.gz AASLBWOKDZCMKH-SECBINFHSA-N 0 3 197.282 0.604 20 30 ACEDHN CNC(=O)[C@@H](C)CN(C)CCCC#N 223669795 344461485 /nfs/dbraw/zinc/46/14/85/344461485.db2.gz AASLBWOKDZCMKH-VIFPVBQESA-N 0 3 197.282 0.604 20 30 ACEDHN CO[C@@H](C)CNC(=O)C(C)C#N 224216722 344466793 /nfs/dbraw/zinc/46/67/93/344466793.db2.gz OCRYZPJKFBOKKB-RQJHMYQMSA-N 0 3 170.212 0.297 20 30 ACEDHN CO[C@H](C)CNC(=O)C(C)C#N 224216778 344466804 /nfs/dbraw/zinc/46/68/04/344466804.db2.gz OCRYZPJKFBOKKB-RNFRBKRXSA-N 0 3 170.212 0.297 20 30 ACEDHN CO[C@H](C)CNC(=O)C(C)C#N 224216677 344466987 /nfs/dbraw/zinc/46/69/87/344466987.db2.gz OCRYZPJKFBOKKB-NKWVEPMBSA-N 0 3 170.212 0.297 20 30 ACEDHN CO[C@@H](C)CNC(=O)C(C)C#N 224216628 344467038 /nfs/dbraw/zinc/46/70/38/344467038.db2.gz OCRYZPJKFBOKKB-BQBZGAKWSA-N 0 3 170.212 0.297 20 30 ACEDHN CC[C@H](CO)NC(=O)C(C)C#N 224536774 344470201 /nfs/dbraw/zinc/47/02/01/344470201.db2.gz ZULNYPSNWDJSJT-RNFRBKRXSA-N 0 3 170.212 0.033 20 30 ACEDHN CC[C@H](CO)NC(=O)C(C)C#N 224536729 344470427 /nfs/dbraw/zinc/47/04/27/344470427.db2.gz ZULNYPSNWDJSJT-NKWVEPMBSA-N 0 3 170.212 0.033 20 30 ACEDHN CC(C#N)C(=O)NCCn1cccc1 225018627 344475694 /nfs/dbraw/zinc/47/56/94/344475694.db2.gz KPWOLYYRNLWDKL-VIFPVBQESA-N 0 3 191.234 0.764 20 30 ACEDHN CC(C#N)C(=O)NCCn1cccc1 225018666 344475829 /nfs/dbraw/zinc/47/58/29/344475829.db2.gz KPWOLYYRNLWDKL-SECBINFHSA-N 0 3 191.234 0.764 20 30 ACEDHN CC(C#N)C(=O)N1CC[C@](C)(O)C1 225153073 344477315 /nfs/dbraw/zinc/47/73/15/344477315.db2.gz RNWMRKRIJHTSFK-CBAPKCEASA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)N1CC[C@](C)(O)C1 225153110 344477457 /nfs/dbraw/zinc/47/74/57/344477457.db2.gz RNWMRKRIJHTSFK-APPZFPTMSA-N 0 3 182.223 0.129 20 30 ACEDHN CC(C#N)C(=O)N1CC[C@@](C)(O)C1 225152995 344477558 /nfs/dbraw/zinc/47/75/58/344477558.db2.gz RNWMRKRIJHTSFK-IONNQARKSA-N 0 3 182.223 0.129 20 30 ACEDHN C#CCN1CCC[C@@H](C(=O)NC)C1 225774586 344486699 /nfs/dbraw/zinc/48/66/99/344486699.db2.gz FEKLMPFEXFUHPH-SECBINFHSA-N 0 3 180.251 0.078 20 30 ACEDHN C#CCN1CCC[C@H](C(=O)NC)C1 225774600 344486833 /nfs/dbraw/zinc/48/68/33/344486833.db2.gz FEKLMPFEXFUHPH-VIFPVBQESA-N 0 3 180.251 0.078 20 30 ACEDHN CN1CCC[C@@H]1CNCCC#N 226056942 344491361 /nfs/dbraw/zinc/49/13/61/344491361.db2.gz AWYRTJRJVQQBPY-SECBINFHSA-N 0 3 167.256 0.584 20 30 ACEDHN CC(C#N)C(=O)N1CC[C@@H](C)[C@@H]1CO 226325345 344499437 /nfs/dbraw/zinc/49/94/37/344499437.db2.gz NGEJMVZBFKQOLX-HLTSFMKQSA-N 0 3 196.250 0.375 20 30 ACEDHN CC[C@](C)(CCO)NC(=O)C(C)C#N 226522346 344505577 /nfs/dbraw/zinc/50/55/77/344505577.db2.gz KZKAEFJIXSISQW-WCBMZHEXSA-N 0 3 198.266 0.813 20 30 ACEDHN CC#CCC(=O)C1(N)CCC1 226778554 344513720 /nfs/dbraw/zinc/51/37/20/344513720.db2.gz XISJFKGWZUNAGD-UHFFFAOYSA-N 0 3 151.209 0.850 20 30 ACEDHN C#CCCC(=O)C1(N)CCC1 226780522 344513748 /nfs/dbraw/zinc/51/37/48/344513748.db2.gz VPUYIVNFBIVCAP-UHFFFAOYSA-N 0 3 151.209 0.850 20 30 ACEDHN C=CC(=O)C1(N)CCOCC1 226812891 344514442 /nfs/dbraw/zinc/51/44/42/344514442.db2.gz HLPIQIMUJNQIJT-UHFFFAOYSA-N 0 3 155.197 0.249 20 30 ACEDHN CC(C#N)C(=O)N(C)CCCCCO 227061475 344520749 /nfs/dbraw/zinc/52/07/49/344520749.db2.gz CLMBDRMSXLEMJQ-VIFPVBQESA-N 0 3 198.266 0.767 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/nfs/dbraw/zinc/63/03/56/344630356.db2.gz CBXCMRGOWYXRET-BDAKNGLRSA-N 0 3 198.266 0.671 20 30 ACEDHN CC(C#N)C(=O)NCCC[C@H](C)CO 230271181 344630434 /nfs/dbraw/zinc/63/04/34/344630434.db2.gz CBXCMRGOWYXRET-DTWKUNHWSA-N 0 3 198.266 0.671 20 30 ACEDHN CC(C)[C@@H](CCO)NCCC#N 231078186 344648257 /nfs/dbraw/zinc/64/82/57/344648257.db2.gz ZLKVNSVGKABEOM-SECBINFHSA-N 0 3 170.256 0.897 20 30 ACEDHN CC(C)[C@H](CCO)NCCC#N 231078189 344648309 /nfs/dbraw/zinc/64/83/09/344648309.db2.gz ZLKVNSVGKABEOM-VIFPVBQESA-N 0 3 170.256 0.897 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1CCSC1 231678384 344657073 /nfs/dbraw/zinc/65/70/73/344657073.db2.gz BKXYGOZILMVSHD-RNFRBKRXSA-N 0 3 184.264 0.768 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1CCSC1 231678389 344657124 /nfs/dbraw/zinc/65/71/24/344657124.db2.gz BKXYGOZILMVSHD-RQJHMYQMSA-N 0 3 184.264 0.768 20 30 ACEDHN CCN(CCCCC#N)CC(N)=O 231820171 344662067 /nfs/dbraw/zinc/66/20/67/344662067.db2.gz JWCRLCPURZOMML-UHFFFAOYSA-N 0 3 183.255 0.487 20 30 ACEDHN CN(C)CCOCCNCCC#N 234245726 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OOSPHQPFVDLYND-ZCFIWIBFSA-N 0 3 179.227 0.539 20 30 ACEDHN N#C[C@H]1CCCC(N=NC(=N)N)C1 378860270 346485517 /nfs/dbraw/zinc/48/55/17/346485517.db2.gz OOSPHQPFVDLYND-LURJTMIESA-N 0 3 179.227 0.539 20 30 ACEDHN C[C@@H](O)CN(C)CCOCCC#N 378872419 346486135 /nfs/dbraw/zinc/48/61/35/346486135.db2.gz RCDGAGHWNKVMIP-SECBINFHSA-N 0 3 186.255 0.229 20 30 ACEDHN C[C@H](O)CN(C)CCOCCC#N 378872420 346486277 /nfs/dbraw/zinc/48/62/77/346486277.db2.gz RCDGAGHWNKVMIP-VIFPVBQESA-N 0 3 186.255 0.229 20 30 ACEDHN C[C@H]1CSCC1N=NC(=N)N 378944854 346486668 /nfs/dbraw/zinc/48/66/68/346486668.db2.gz LBALSCCCWQONDG-BYPYZUCNSA-N 0 3 172.257 0.208 20 30 ACEDHN C[C@@H]1CSCC1N=NC(=N)N 378944856 346486675 /nfs/dbraw/zinc/48/66/75/346486675.db2.gz LBALSCCCWQONDG-SCSAIBSYSA-N 0 3 172.257 0.208 20 30 ACEDHN CC[C@H](CO)N(C)C(=O)C(C)C#N 379010362 346488418 /nfs/dbraw/zinc/48/84/18/346488418.db2.gz LICQSDYJVVHOQK-JGVFFNPUSA-N 0 3 184.239 0.375 20 30 ACEDHN CC[C@@H](CO)N(C)C(=O)C(C)C#N 379010363 346488534 /nfs/dbraw/zinc/48/85/34/346488534.db2.gz LICQSDYJVVHOQK-SFYZADRCSA-N 0 3 184.239 0.375 20 30 ACEDHN CC[C@@H](CO)N(C)C(=O)C(C)C#N 379010364 346488582 /nfs/dbraw/zinc/48/85/82/346488582.db2.gz LICQSDYJVVHOQK-YUMQZZPRSA-N 0 3 184.239 0.375 20 30 ACEDHN CC[C@H](CO)N(C)C(=O)C(C)C#N 379010361 346488681 /nfs/dbraw/zinc/48/86/81/346488681.db2.gz LICQSDYJVVHOQK-HTQZYQBOSA-N 0 3 184.239 0.375 20 30 ACEDHN CC1(C)CCC1N=NC(=N)N 379186650 346489056 /nfs/dbraw/zinc/48/90/56/346489056.db2.gz RPFGYKUSOSBOKN-UHFFFAOYSA-N 0 3 154.217 0.645 20 30 ACEDHN CC[C@H](CO)N(C)CCCC#N 379204316 346490142 /nfs/dbraw/zinc/49/01/42/346490142.db2.gz ZPVROXKDKDMBCH-SECBINFHSA-N 0 3 170.256 0.993 20 30 ACEDHN CC[C@@H](CO)N(C)CCCC#N 379204317 346490129 /nfs/dbraw/zinc/49/01/29/346490129.db2.gz ZPVROXKDKDMBCH-VIFPVBQESA-N 0 3 170.256 0.993 20 30 ACEDHN CO[C@@H](C)CCNCCC#N 379295706 346491303 /nfs/dbraw/zinc/49/13/03/346491303.db2.gz MQPBZEGBBSQTRN-QMMMGPOBSA-N 0 3 156.229 0.915 20 30 ACEDHN CO[C@H](C)CCNCCC#N 379295704 346491322 /nfs/dbraw/zinc/49/13/22/346491322.db2.gz MQPBZEGBBSQTRN-MRVPVSSYSA-N 0 3 156.229 0.915 20 30 ACEDHN CN(CCCC#N)CCC(N)=O 379336154 346501762 /nfs/dbraw/zinc/50/17/62/346501762.db2.gz ZPYYSPISFYTYES-UHFFFAOYSA-N 0 3 169.228 0.097 20 30 ACEDHN N=C(N)N=NC1CCC12CCC2 379337521 346502167 /nfs/dbraw/zinc/50/21/67/346502167.db2.gz XUSCFPKAEKSGPQ-UHFFFAOYSA-N 0 3 166.228 0.790 20 30 ACEDHN CCN(CCCC#N)[C@H](C)CO 379337105 346502291 /nfs/dbraw/zinc/50/22/91/346502291.db2.gz VKYNBXFLZBCJIF-SECBINFHSA-N 0 3 170.256 0.993 20 30 ACEDHN CO[C@@H]1CCCCC1N=NC(=N)N 379355362 346505085 /nfs/dbraw/zinc/50/50/85/346505085.db2.gz LIFBCRIVWADYSA-SSDOTTSWSA-N 0 3 184.243 0.414 20 30 ACEDHN CO[C@H]1CCCCC1N=NC(=N)N 379355363 346505186 /nfs/dbraw/zinc/50/51/86/346505186.db2.gz LIFBCRIVWADYSA-ZETCQYMHSA-N 0 3 184.243 0.414 20 30 ACEDHN Cc1cc(C)c(C=NNC(=N)N)[nH]1 379369026 346508117 /nfs/dbraw/zinc/50/81/17/346508117.db2.gz ZXOJBVNXBHIRCB-UHFFFAOYSA-N 0 3 179.227 0.449 20 30 ACEDHN C=CCN1CCC[C@H](OCCO)C1 379375720 346509206 /nfs/dbraw/zinc/50/92/06/346509206.db2.gz QITDQMDBLRWSAM-JTQLQIEISA-N 0 3 185.267 0.646 20 30 ACEDHN Cn1cncc1CNCCCC#N 379377095 346509337 /nfs/dbraw/zinc/50/93/37/346509337.db2.gz WFOCKSBPHGXBOE-UHFFFAOYSA-N 0 3 178.239 0.813 20 30 ACEDHN N#Cc1csc(C=NNC(=N)N)c1 379377341 346509379 /nfs/dbraw/zinc/50/93/79/346509379.db2.gz XFAWGMMONTUQIS-UHFFFAOYSA-N 0 3 193.235 0.437 20 30 ACEDHN C=CCN1CCC[C@@H](OCCO)C1 379375721 346509691 /nfs/dbraw/zinc/50/96/91/346509691.db2.gz QITDQMDBLRWSAM-SNVBAGLBSA-N 0 3 185.267 0.646 20 30 ACEDHN C=C[C@H](CO)N[C@H]1CC[C@@H](C#N)C1 379377809 346509944 /nfs/dbraw/zinc/50/99/44/346509944.db2.gz YZQPRTQQHSRTCX-BBBLOLIVSA-N 0 3 180.251 0.815 20 30 ACEDHN C=C[C@H](CO)N[C@@H]1CC[C@H](C#N)C1 379377810 346509972 /nfs/dbraw/zinc/50/99/72/346509972.db2.gz YZQPRTQQHSRTCX-IVZWLZJFSA-N 0 3 180.251 0.815 20 30 ACEDHN CCN(CC)CC(=O)N(C)CC#N 379377910 346510092 /nfs/dbraw/zinc/51/00/92/346510092.db2.gz ZKKMINRLYFKREJ-UHFFFAOYSA-N 0 3 183.255 0.310 20 30 ACEDHN C=C[C@H](CO)N[C@H]1CC[C@H](C#N)C1 379377808 346510119 /nfs/dbraw/zinc/51/01/19/346510119.db2.gz YZQPRTQQHSRTCX-AEJSXWLSSA-N 0 3 180.251 0.815 20 30 ACEDHN C=CCNC(=O)CN(C)CC1CC1 379381887 346511109 /nfs/dbraw/zinc/51/11/09/346511109.db2.gz DICPBIIHQQBJSE-UHFFFAOYSA-N 0 3 182.267 0.630 20 30 ACEDHN C=CCCN1CCC[C@H]1C(=O)NC 379385824 346512099 /nfs/dbraw/zinc/51/20/99/346512099.db2.gz VMFKZHHJAZAHLX-VIFPVBQESA-N 0 3 182.267 0.773 20 30 ACEDHN C=CCCN1CCC[C@@H]1C(=O)NC 379385823 346512285 /nfs/dbraw/zinc/51/22/85/346512285.db2.gz VMFKZHHJAZAHLX-SECBINFHSA-N 0 3 182.267 0.773 20 30 ACEDHN CC(C#N)C(=O)NC[C@H](O)C(C)C 379391496 346513941 /nfs/dbraw/zinc/51/39/41/346513941.db2.gz PSSLTMSMIBYJKG-SFYZADRCSA-N 0 3 184.239 0.279 20 30 ACEDHN COCC1(NC(=O)C(C)C#N)CC1 379392174 346514071 /nfs/dbraw/zinc/51/40/71/346514071.db2.gz RGPLRKQSWCMASQ-SSDOTTSWSA-N 0 3 182.223 0.441 20 30 ACEDHN CC(C#N)C(=O)NC[C@H](O)C(C)C 379391497 346514151 /nfs/dbraw/zinc/51/41/51/346514151.db2.gz PSSLTMSMIBYJKG-YUMQZZPRSA-N 0 3 184.239 0.279 20 30 ACEDHN COCC1(NC(=O)C(C)C#N)CC1 379392175 346514401 /nfs/dbraw/zinc/51/44/01/346514401.db2.gz RGPLRKQSWCMASQ-ZETCQYMHSA-N 0 3 182.223 0.441 20 30 ACEDHN CC(C#N)C(=O)NC[C@@H](O)C(C)C 379391495 346514443 /nfs/dbraw/zinc/51/44/43/346514443.db2.gz PSSLTMSMIBYJKG-JGVFFNPUSA-N 0 3 184.239 0.279 20 30 ACEDHN C=CCCCN(C)CC(=O)N(C)C 379395226 346514951 /nfs/dbraw/zinc/51/49/51/346514951.db2.gz YWHHOMVLXNDHTJ-UHFFFAOYSA-N 0 3 184.283 0.973 20 30 ACEDHN CC(C#N)C(=O)NC[C@H](O)C1CC1 379398246 346516410 /nfs/dbraw/zinc/51/64/10/346516410.db2.gz SFKCJPCZJBAKCM-SVRRBLITSA-N 0 3 182.223 0.033 20 30 ACEDHN CC(C#N)C(=O)NC[C@H](O)C1CC1 379398247 346516767 /nfs/dbraw/zinc/51/67/67/346516767.db2.gz SFKCJPCZJBAKCM-XPUUQOCRSA-N 0 3 182.223 0.033 20 30 ACEDHN CC(C#N)C(=O)NC[C@@H](O)C1CC1 379398245 346516859 /nfs/dbraw/zinc/51/68/59/346516859.db2.gz SFKCJPCZJBAKCM-POYBYMJQSA-N 0 3 182.223 0.033 20 30 ACEDHN CN(C)CCNC(=O)CCCC#N 379402309 346518115 /nfs/dbraw/zinc/51/81/15/346518115.db2.gz MUCWLRMTYOZFLB-UHFFFAOYSA-N 0 3 183.255 0.358 20 30 ACEDHN CO[C@@H](C)CCNC(=O)C(C)C#N 379417838 346522793 /nfs/dbraw/zinc/52/27/93/346522793.db2.gz VFRANLYQSYVEPV-SFYZADRCSA-N 0 3 184.239 0.687 20 30 ACEDHN CO[C@H](C)CCNC(=O)C(C)C#N 379417836 346523052 /nfs/dbraw/zinc/52/30/52/346523052.db2.gz VFRANLYQSYVEPV-HTQZYQBOSA-N 0 3 184.239 0.687 20 30 ACEDHN CO[C@@H](C)CCNC(=O)C(C)C#N 379417839 346523062 /nfs/dbraw/zinc/52/30/62/346523062.db2.gz VFRANLYQSYVEPV-YUMQZZPRSA-N 0 3 184.239 0.687 20 30 ACEDHN CO[C@H](C)CCNC(=O)C(C)C#N 379417837 346523073 /nfs/dbraw/zinc/52/30/73/346523073.db2.gz VFRANLYQSYVEPV-JGVFFNPUSA-N 0 3 184.239 0.687 20 30 ACEDHN CO[C@@H](CNC(=O)C(C)C#N)C(C)C 381130176 346529734 /nfs/dbraw/zinc/52/97/34/346529734.db2.gz HAIUMGCMXIVEHQ-IUCAKERBSA-N 0 3 198.266 0.933 20 30 ACEDHN CO[C@@H](CNC(=O)C(C)C#N)C(C)C 381130174 346529817 /nfs/dbraw/zinc/52/98/17/346529817.db2.gz HAIUMGCMXIVEHQ-BDAKNGLRSA-N 0 3 198.266 0.933 20 30 ACEDHN CO[C@H](CNC(=O)C(C)C#N)C(C)C 381130175 346530053 /nfs/dbraw/zinc/53/00/53/346530053.db2.gz HAIUMGCMXIVEHQ-DTWKUNHWSA-N 0 3 198.266 0.933 20 30 ACEDHN CO[C@H](CNC(=O)C(C)C#N)C(C)C 381130178 346530209 /nfs/dbraw/zinc/53/02/09/346530209.db2.gz HAIUMGCMXIVEHQ-RKDXNWHRSA-N 0 3 198.266 0.933 20 30 ACEDHN CN(CCCO)[C@@H]1CC[C@@H](C#N)C1 382168637 346533072 /nfs/dbraw/zinc/53/30/72/346533072.db2.gz VPXAOLGHALCZEY-NXEZZACHSA-N 0 3 182.267 0.993 20 30 ACEDHN CCN(CCCC#N)[C@@H](C)CO 382167738 346533137 /nfs/dbraw/zinc/53/31/37/346533137.db2.gz VKYNBXFLZBCJIF-VIFPVBQESA-N 0 3 170.256 0.993 20 30 ACEDHN CN(CCCO)[C@H]1CC[C@H](C#N)C1 382168639 346533152 /nfs/dbraw/zinc/53/31/52/346533152.db2.gz VPXAOLGHALCZEY-UWVGGRQHSA-N 0 3 182.267 0.993 20 30 ACEDHN CN(CCCO)[C@H]1CC[C@@H](C#N)C1 382168643 346533186 /nfs/dbraw/zinc/53/31/86/346533186.db2.gz VPXAOLGHALCZEY-ZJUUUORDSA-N 0 3 182.267 0.993 20 30 ACEDHN CN(CCCO)[C@@H]1CC[C@H](C#N)C1 382168641 346533217 /nfs/dbraw/zinc/53/32/17/346533217.db2.gz VPXAOLGHALCZEY-VHSXEESVSA-N 0 3 182.267 0.993 20 30 ACEDHN CN(CCCO)CCOCCC#N 382179973 346533227 /nfs/dbraw/zinc/53/32/27/346533227.db2.gz ZEFKTVRWGXISLE-UHFFFAOYSA-N 0 3 186.255 0.231 20 30 ACEDHN CO[C@H](CNC(=O)C(C)C#N)C1CC1 382305078 346534017 /nfs/dbraw/zinc/53/40/17/346534017.db2.gz OMRDXBYYSGODOM-VXNVDRBHSA-N 0 3 196.250 0.687 20 30 ACEDHN CO[C@@H](CNC(=O)C(C)C#N)C1CC1 382305074 346534087 /nfs/dbraw/zinc/53/40/87/346534087.db2.gz OMRDXBYYSGODOM-APPZFPTMSA-N 0 3 196.250 0.687 20 30 ACEDHN CO[C@H](CNC(=O)C(C)C#N)C1CC1 382305076 346534138 /nfs/dbraw/zinc/53/41/38/346534138.db2.gz OMRDXBYYSGODOM-IONNQARKSA-N 0 3 196.250 0.687 20 30 ACEDHN CO[C@@H](CNC(=O)C(C)C#N)C1CC1 382305075 346534149 /nfs/dbraw/zinc/53/41/49/346534149.db2.gz OMRDXBYYSGODOM-CBAPKCEASA-N 0 3 196.250 0.687 20 30 ACEDHN CN(CCC(N)=O)CCC(C)(C)C#N 382398026 346534625 /nfs/dbraw/zinc/53/46/25/346534625.db2.gz UZVKHPCLCUOLCR-UHFFFAOYSA-N 0 3 197.282 0.733 20 30 ACEDHN COCCN(C)CCOCCC#N 382348753 346534809 /nfs/dbraw/zinc/53/48/09/346534809.db2.gz GBBYNEAPYOXDOX-UHFFFAOYSA-N 0 3 186.255 0.495 20 30 ACEDHN CN(CCC(N)=O)CC1(CC#N)CC1 382399785 346534896 /nfs/dbraw/zinc/53/48/96/346534896.db2.gz VMCAUPGDXBWAIA-UHFFFAOYSA-N 0 3 195.266 0.487 20 30 ACEDHN C[C@H](CCCO)CNCCC#N 384706502 346538098 /nfs/dbraw/zinc/53/80/98/346538098.db2.gz LIHLCXIEJAGLBY-SECBINFHSA-N 0 3 170.256 0.898 20 30 ACEDHN C[C@@H](CCCO)CNCCC#N 384706507 346538352 /nfs/dbraw/zinc/53/83/52/346538352.db2.gz LIHLCXIEJAGLBY-VIFPVBQESA-N 0 3 170.256 0.898 20 30 ACEDHN C[C@@H]1O[C@H](C)CC1N=NC(=N)N 385127472 346542259 /nfs/dbraw/zinc/54/22/59/346542259.db2.gz KTNREGMVLJTRGZ-UHNVWZDZSA-N 0 3 170.216 0.023 20 30 ACEDHN C[C@H]1CC(N=NC(=N)N)[C@@H](C)O1 385127455 346542775 /nfs/dbraw/zinc/54/27/75/346542775.db2.gz KTNREGMVLJTRGZ-CRCLSJGQSA-N 0 3 170.216 0.023 20 30 ACEDHN C[C@H]1CC(N=NC(=N)N)[C@H](C)O1 385127474 346542788 /nfs/dbraw/zinc/54/27/88/346542788.db2.gz KTNREGMVLJTRGZ-WHFBIAKZSA-N 0 3 170.216 0.023 20 30 ACEDHN 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/nfs/dbraw/zinc/82/77/26/346827726.db2.gz DWDXNYOQOXYLFO-JTQLQIEISA-N 0 3 180.251 0.913 20 30 ACEDHN N#CC[C@@]1(O)CCN(CC2CC2)C1 592148775 346827737 /nfs/dbraw/zinc/82/77/37/346827737.db2.gz BQESAABBVMUVSV-SNVBAGLBSA-N 0 3 180.251 0.747 20 30 ACEDHN COC[C@H](C)N1CC[C@@](O)(CC#N)C1 592150069 346827747 /nfs/dbraw/zinc/82/77/47/346827747.db2.gz CDPFMXXOWPCRGY-UWVGGRQHSA-N 0 3 198.266 0.372 20 30 ACEDHN N#CC[C@]1(O)CCN(CCCF)C1 592150576 346827759 /nfs/dbraw/zinc/82/77/59/346827759.db2.gz GXKGKNNWSSKXME-VIFPVBQESA-N 0 3 186.230 0.696 20 30 ACEDHN CC[C@@H](O)CN1CC[C@@](O)(CC#N)C1 592150099 346827778 /nfs/dbraw/zinc/82/77/78/346827778.db2.gz CLXNIUMJIGBGEU-ZJUUUORDSA-N 0 3 198.266 0.108 20 30 ACEDHN CC[C@H](O)CN1CC[C@](O)(CC#N)C1 592150097 346827785 /nfs/dbraw/zinc/82/77/85/346827785.db2.gz CLXNIUMJIGBGEU-VHSXEESVSA-N 0 3 198.266 0.108 20 30 ACEDHN COC[C@@H](C)N1CC[C@](O)(CC#N)C1 592150066 346827795 /nfs/dbraw/zinc/82/77/95/346827795.db2.gz CDPFMXXOWPCRGY-NXEZZACHSA-N 0 3 198.266 0.372 20 30 ACEDHN CCOCCN1CC[C@@](O)(CC#N)C1 592147269 346827804 /nfs/dbraw/zinc/82/78/04/346827804.db2.gz MVMIGJUHFCSUFO-JTQLQIEISA-N 0 3 198.266 0.373 20 30 ACEDHN CC(C)N1CC[C@](O)(CC#N)C1 592147891 346827814 /nfs/dbraw/zinc/82/78/14/346827814.db2.gz TUGNIYPFVURDLF-SECBINFHSA-N 0 3 168.240 0.745 20 30 ACEDHN CC[C@H](O)CN1CC[C@@](O)(CC#N)C1 592150095 346827821 /nfs/dbraw/zinc/82/78/21/346827821.db2.gz CLXNIUMJIGBGEU-UWVGGRQHSA-N 0 3 198.266 0.108 20 30 ACEDHN C=CCN1C[C@H](O)C[C@@H](C(=O)OC)C1 592200512 346828103 /nfs/dbraw/zinc/82/81/03/346828103.db2.gz SJPSEWGYQJPDPD-RKDXNWHRSA-N 0 3 199.250 0.028 20 30 ACEDHN C=CCN1C[C@@H](C(=O)OC)C[C@@H](O)C1 592200510 346828164 /nfs/dbraw/zinc/82/81/64/346828164.db2.gz SJPSEWGYQJPDPD-DTWKUNHWSA-N 0 3 199.250 0.028 20 30 ACEDHN CN(CC(=O)NCC#N)C(C)(C)C 592179307 346828244 /nfs/dbraw/zinc/82/82/44/346828244.db2.gz OLIRILGLABSQJW-UHFFFAOYSA-N 0 3 183.255 0.356 20 30 ACEDHN C=CCN1C[C@@H](O)C[C@@H](C(=O)OC)C1 592200509 346828458 /nfs/dbraw/zinc/82/84/58/346828458.db2.gz SJPSEWGYQJPDPD-BDAKNGLRSA-N 0 3 199.250 0.028 20 30 ACEDHN C=CCN1C[C@@H](O)C[C@H](C(=O)OC)C1 592200511 346828473 /nfs/dbraw/zinc/82/84/73/346828473.db2.gz SJPSEWGYQJPDPD-IUCAKERBSA-N 0 3 199.250 0.028 20 30 ACEDHN CC[C@H](N)C(=O)N[C@@H]1CC[C@H](C#N)C1 592255237 346828719 /nfs/dbraw/zinc/82/87/19/346828719.db2.gz IGGBOKXYEXNOBU-YIZRAAEISA-N 0 3 195.266 0.532 20 30 ACEDHN CNCC(=O)N[C@@H]1CC[C@H](C#N)C1 592255844 346828844 /nfs/dbraw/zinc/82/88/44/346828844.db2.gz YTBMOKSDPGCOBQ-JGVFFNPUSA-N 0 3 181.239 0.014 20 30 ACEDHN C[C@H](N)C(=O)N[C@@H]1CC[C@H](C#N)C1 592254932 346828899 /nfs/dbraw/zinc/82/88/99/346828899.db2.gz BEIQXRMVXNLAHY-BIIVOSGPSA-N 0 3 181.239 0.142 20 30 ACEDHN C[C@@H](N)C(=O)N[C@@H]1CC[C@H](C#N)C1 592254933 346829043 /nfs/dbraw/zinc/82/90/43/346829043.db2.gz BEIQXRMVXNLAHY-GJMOJQLCSA-N 0 3 181.239 0.142 20 30 ACEDHN CC[C@@H](N)C(=O)N[C@@H]1CC[C@H](C#N)C1 592255236 346829234 /nfs/dbraw/zinc/82/92/34/346829234.db2.gz IGGBOKXYEXNOBU-DJLDLDEBSA-N 0 3 195.266 0.532 20 30 ACEDHN N#CCCNCCC1CC(O)C1 592432812 346831267 /nfs/dbraw/zinc/83/12/67/346831267.db2.gz UZVHQIQOMZLQHV-UHFFFAOYSA-N 0 3 168.240 0.651 20 30 ACEDHN N#CCCN[C@H]1CC[C@@H](CO)C1 592431012 346831362 /nfs/dbraw/zinc/83/13/62/346831362.db2.gz WPCHTOSPPAZSGK-BDAKNGLRSA-N 0 3 168.240 0.651 20 30 ACEDHN C[C@@H](CCC#N)N(C)C[C@@H](C)O 593014937 346834838 /nfs/dbraw/zinc/83/48/38/346834838.db2.gz VDNAVRVCFNVICP-DTWKUNHWSA-N 0 3 170.256 0.991 20 30 ACEDHN C[C@@H](CCC#N)N1CC[C@H](O)C1 593009522 346834898 /nfs/dbraw/zinc/83/48/98/346834898.db2.gz CMGKRORJRLCMNQ-IUCAKERBSA-N 0 3 168.240 0.745 20 30 ACEDHN C[C@H](O)CN(C)[C@H](C)CCC#N 593014936 346834950 /nfs/dbraw/zinc/83/49/50/346834950.db2.gz VDNAVRVCFNVICP-BDAKNGLRSA-N 0 3 170.256 0.991 20 30 ACEDHN C[C@@H](CCC#N)N1CC[C@@H](O)C1 593016715 346834989 /nfs/dbraw/zinc/83/49/89/346834989.db2.gz CMGKRORJRLCMNQ-DTWKUNHWSA-N 0 3 168.240 0.745 20 30 ACEDHN C[C@H](O)CN(C)[C@@H](C)CCC#N 593014938 346835097 /nfs/dbraw/zinc/83/50/97/346835097.db2.gz VDNAVRVCFNVICP-IUCAKERBSA-N 0 3 170.256 0.991 20 30 ACEDHN C[C@@H](O)CN(C)[C@H](C)CCC#N 593014939 346835242 /nfs/dbraw/zinc/83/52/42/346835242.db2.gz VDNAVRVCFNVICP-RKDXNWHRSA-N 0 3 170.256 0.991 20 30 ACEDHN C[C@H](CCC#N)N1CC[C@H](O)C1 593009510 346835334 /nfs/dbraw/zinc/83/53/34/346835334.db2.gz CMGKRORJRLCMNQ-BDAKNGLRSA-N 0 3 168.240 0.745 20 30 ACEDHN C[C@@H](CCC#N)N1C[C@H](O)C[C@H]1CO 593025718 346835815 /nfs/dbraw/zinc/83/58/15/346835815.db2.gz QXIFMCRHEJGTPR-LPEHRKFASA-N 0 3 198.266 0.106 20 30 ACEDHN C[C@H](CCC#N)N(C)CCCO 593028425 346835670 /nfs/dbraw/zinc/83/56/70/346835670.db2.gz GIINYEYLDPUXBP-SECBINFHSA-N 0 3 170.256 0.993 20 30 ACEDHN C[C@H](CCC#N)N1C[C@H](O)C[C@H]1CO 593025717 346835903 /nfs/dbraw/zinc/83/59/03/346835903.db2.gz QXIFMCRHEJGTPR-KXUCPTDWSA-N 0 3 198.266 0.106 20 30 ACEDHN C[C@H](CCC#N)N(C)CCC(N)=O 593029087 346835914 /nfs/dbraw/zinc/83/59/14/346835914.db2.gz STAOOWDWASSPMR-MRVPVSSYSA-N 0 3 183.255 0.486 20 30 ACEDHN C[C@H](CCC#N)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 593030159 346835952 /nfs/dbraw/zinc/83/59/52/346835952.db2.gz JHBIBAAALMXUKX-ZNSHCXBVSA-N 0 3 194.278 0.849 20 30 ACEDHN C[C@H](CCC#N)N1CC[C@@H](O)C1 593016716 346836030 /nfs/dbraw/zinc/83/60/30/346836030.db2.gz CMGKRORJRLCMNQ-RKDXNWHRSA-N 0 3 168.240 0.745 20 30 ACEDHN C[C@H](CCC#N)N1C[C@@H](O)C[C@H]1CO 593025720 346836071 /nfs/dbraw/zinc/83/60/71/346836071.db2.gz QXIFMCRHEJGTPR-UTLUCORTSA-N 0 3 198.266 0.106 20 30 ACEDHN C[C@@H](CCC#N)N(C)CCCO 593028426 346836095 /nfs/dbraw/zinc/83/60/95/346836095.db2.gz GIINYEYLDPUXBP-VIFPVBQESA-N 0 3 170.256 0.993 20 30 ACEDHN CO[C@@H]1CN([C@H](C)CCC#N)C[C@H]1O 593030924 346836115 /nfs/dbraw/zinc/83/61/15/346836115.db2.gz RLHXWJDNCWTLTQ-OPRDCNLKSA-N 0 3 198.266 0.370 20 30 ACEDHN C[C@@H](CCC#N)N1C[C@@H](O)C[C@H]1CO 593025716 346836134 /nfs/dbraw/zinc/83/61/34/346836134.db2.gz QXIFMCRHEJGTPR-GUBZILKMSA-N 0 3 198.266 0.106 20 30 ACEDHN C[C@@H](CCC#N)N(C)CCC(N)=O 593029091 346836214 /nfs/dbraw/zinc/83/62/14/346836214.db2.gz STAOOWDWASSPMR-QMMMGPOBSA-N 0 3 183.255 0.486 20 30 ACEDHN CO[C@@H]1CN([C@@H](C)CCC#N)C[C@H]1O 593030553 346836223 /nfs/dbraw/zinc/83/62/23/346836223.db2.gz RLHXWJDNCWTLTQ-IVZWLZJFSA-N 0 3 198.266 0.370 20 30 ACEDHN C[C@@H](CCC#N)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 593030158 346836351 /nfs/dbraw/zinc/83/63/51/346836351.db2.gz JHBIBAAALMXUKX-UKKRHICBSA-N 0 3 194.278 0.849 20 30 ACEDHN COC[C@H]1C[C@@H](O)CN1CCCC#N 593067628 346837568 /nfs/dbraw/zinc/83/75/68/346837568.db2.gz XSLNKDWSUKOBES-NXEZZACHSA-N 0 3 198.266 0.372 20 30 ACEDHN CCC(C#N)C(=O)N[C@H](C)CC#N 593435966 346839347 /nfs/dbraw/zinc/83/93/47/346839347.db2.gz AAIMZYUHMLCDBM-HTQZYQBOSA-N 0 3 179.223 0.955 20 30 ACEDHN CCC(C#N)C(=O)N[C@H](C)CC#N 593435968 346839390 /nfs/dbraw/zinc/83/93/90/346839390.db2.gz AAIMZYUHMLCDBM-SFYZADRCSA-N 0 3 179.223 0.955 20 30 ACEDHN CCC(C#N)C(=O)N[C@@H](C)CC#N 593435967 346839421 /nfs/dbraw/zinc/83/94/21/346839421.db2.gz AAIMZYUHMLCDBM-JGVFFNPUSA-N 0 3 179.223 0.955 20 30 ACEDHN CCC(C#N)C(=O)N[C@@H](C)CC#N 593435969 346839490 /nfs/dbraw/zinc/83/94/90/346839490.db2.gz AAIMZYUHMLCDBM-YUMQZZPRSA-N 0 3 179.223 0.955 20 30 ACEDHN CCC(C#N)C(=O)NC[C@@H](C)C#N 593456531 346840263 /nfs/dbraw/zinc/84/02/63/346840263.db2.gz DCISAGQHOZAOQF-YUMQZZPRSA-N 0 3 179.223 0.812 20 30 ACEDHN CCC(C#N)C(=O)NC[C@@H](C)C#N 593456529 346840365 /nfs/dbraw/zinc/84/03/65/346840365.db2.gz DCISAGQHOZAOQF-JGVFFNPUSA-N 0 3 179.223 0.812 20 30 ACEDHN CCC(C#N)C(=O)NC[C@H](C)C#N 593456528 346840554 /nfs/dbraw/zinc/84/05/54/346840554.db2.gz DCISAGQHOZAOQF-HTQZYQBOSA-N 0 3 179.223 0.812 20 30 ACEDHN CCC(C#N)C(=O)NCC1(C#N)CC1 593677909 346840942 /nfs/dbraw/zinc/84/09/42/346840942.db2.gz HSJIOYFMONOGBF-QMMMGPOBSA-N 0 3 191.234 0.956 20 30 ACEDHN CCC(C#N)C(=O)N1CC(C)(C#N)C1 593678778 346840965 /nfs/dbraw/zinc/84/09/65/346840965.db2.gz PTELUYPJPHEBCR-QMMMGPOBSA-N 0 3 191.234 0.908 20 30 ACEDHN CCC(C#N)C(=O)N1CC(C)(C#N)C1 593678777 346841039 /nfs/dbraw/zinc/84/10/39/346841039.db2.gz PTELUYPJPHEBCR-MRVPVSSYSA-N 0 3 191.234 0.908 20 30 ACEDHN CCC(C#N)C(=O)NCC1(C#N)CC1 593677908 346841067 /nfs/dbraw/zinc/84/10/67/346841067.db2.gz HSJIOYFMONOGBF-MRVPVSSYSA-N 0 3 191.234 0.956 20 30 ACEDHN CCC(C#N)C(=O)N1CC(C#N)C1 593727866 346841662 /nfs/dbraw/zinc/84/16/62/346841662.db2.gz FKXUDTHNPQWIQW-QMMMGPOBSA-N 0 3 177.207 0.518 20 30 ACEDHN CCC(C#N)C(=O)N1CC(C#N)C1 593727865 346841730 /nfs/dbraw/zinc/84/17/30/346841730.db2.gz FKXUDTHNPQWIQW-MRVPVSSYSA-N 0 3 177.207 0.518 20 30 ACEDHN CC(C#N)C(=O)N(C)[C@@H](C)CCO 593881384 346842250 /nfs/dbraw/zinc/84/22/50/346842250.db2.gz TZROUNKXQUWNNC-SFYZADRCSA-N 0 3 184.239 0.375 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 593803492 346842390 /nfs/dbraw/zinc/84/23/90/346842390.db2.gz RREQVYPWDBTWMA-BGZDPUMWSA-N 0 3 194.234 0.582 20 30 ACEDHN CC(C#N)C(=O)N(C)[C@H](C)CCO 593881383 346842461 /nfs/dbraw/zinc/84/24/61/346842461.db2.gz TZROUNKXQUWNNC-JGVFFNPUSA-N 0 3 184.239 0.375 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 593803506 346842467 /nfs/dbraw/zinc/84/24/67/346842467.db2.gz RREQVYPWDBTWMA-KDXUFGMBSA-N 0 3 194.234 0.582 20 30 ACEDHN CC(C#N)C(=O)N(C)[C@H](C)CCO 593881382 346842527 /nfs/dbraw/zinc/84/25/27/346842527.db2.gz TZROUNKXQUWNNC-HTQZYQBOSA-N 0 3 184.239 0.375 20 30 ACEDHN CC(C#N)C(=O)N(C)[C@@H](C)CCO 593881385 346842552 /nfs/dbraw/zinc/84/25/52/346842552.db2.gz TZROUNKXQUWNNC-YUMQZZPRSA-N 0 3 184.239 0.375 20 30 ACEDHN CN1CCC[C@@H]1CN1CC(C)(C#N)C1 593980735 346843706 /nfs/dbraw/zinc/84/37/06/346843706.db2.gz PGOACRVFBFMGGI-SNVBAGLBSA-N 0 3 193.294 0.926 20 30 ACEDHN CN[C@@H](C)C(=O)N[C@@H]1CC[C@H](C#N)C1 594449075 346847742 /nfs/dbraw/zinc/84/77/42/346847742.db2.gz DUILQCIBTNDOGO-XHNCKOQMSA-N 0 3 195.266 0.403 20 30 ACEDHN CC(C#N)C(=O)N(C[C@H](C)O)C1CC1 594415171 346848123 /nfs/dbraw/zinc/84/81/23/346848123.db2.gz OBINRYYFWDTPBN-SFYZADRCSA-N 0 3 196.250 0.518 20 30 ACEDHN CC(C#N)C(=O)N(C[C@H](C)O)C1CC1 594415172 346848027 /nfs/dbraw/zinc/84/80/27/346848027.db2.gz OBINRYYFWDTPBN-YUMQZZPRSA-N 0 3 196.250 0.518 20 30 ACEDHN CC(C#N)C(=O)N(C[C@@H](C)O)C1CC1 594415169 346848254 /nfs/dbraw/zinc/84/82/54/346848254.db2.gz OBINRYYFWDTPBN-HTQZYQBOSA-N 0 3 196.250 0.518 20 30 ACEDHN CC(C#N)C(=O)N(C[C@@H](C)O)C1CC1 594415170 346848370 /nfs/dbraw/zinc/84/83/70/346848370.db2.gz OBINRYYFWDTPBN-JGVFFNPUSA-N 0 3 196.250 0.518 20 30 ACEDHN N#C[C@@H]1CC[C@@H](NC/C=C/CO)C1 595068586 346857178 /nfs/dbraw/zinc/85/71/78/346857178.db2.gz JFXBWZCDOVIFNK-UFLMBTITSA-N 0 3 180.251 0.817 20 30 ACEDHN C=CCCNC(=O)[C@H](N)CCCC#N 595256041 346857240 /nfs/dbraw/zinc/85/72/40/346857240.db2.gz KWPKSWCVCPTCQF-SECBINFHSA-N 0 3 195.266 0.700 20 30 ACEDHN C=CCCNC(=O)[C@@H](N)CCCC#N 595256042 346857295 /nfs/dbraw/zinc/85/72/95/346857295.db2.gz KWPKSWCVCPTCQF-VIFPVBQESA-N 0 3 195.266 0.700 20 30 ACEDHN N#C[C@@H]1CC[C@H](NC/C=C/CO)C1 595068584 346857469 /nfs/dbraw/zinc/85/74/69/346857469.db2.gz JFXBWZCDOVIFNK-HXNLBGINSA-N 0 3 180.251 0.817 20 30 ACEDHN CC[C@H](C)N(CC)CC(=O)NCC#N 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/nfs/dbraw/zinc/19/44/64/347194464.db2.gz FXSOXIGJUKBYEZ-UHFFFAOYSA-N 0 3 197.282 0.604 20 30 ACEDHN N#Cc1ccc(CC(C#N)C(N)=O)cc1 619352233 347198662 /nfs/dbraw/zinc/19/86/62/347198662.db2.gz YKANQFRAOIPJAT-SNVBAGLBSA-N 0 3 199.213 0.726 20 30 ACEDHN N#Cc1ccc(CC(C#N)C(N)=O)cc1 619352226 347198741 /nfs/dbraw/zinc/19/87/41/347198741.db2.gz YKANQFRAOIPJAT-JTQLQIEISA-N 0 3 199.213 0.726 20 30 ACEDHN C=CCNC(=O)NC[C@H]1CCCN1C 620321906 347213185 /nfs/dbraw/zinc/21/31/85/347213185.db2.gz VXAKUVVNCHIDFP-SECBINFHSA-N 0 3 197.282 0.566 20 30 ACEDHN COCC#CCN(C)C[C@H]1C[C@@H](O)C1 626046103 347296904 /nfs/dbraw/zinc/29/69/04/347296904.db2.gz PVCYIRLFTRJJON-PHIMTYICSA-N 0 3 197.278 0.339 20 30 ACEDHN C=C[C@H](CO)NCc1ccc(=O)[nH]c1 631178110 347377098 /nfs/dbraw/zinc/37/70/98/347377098.db2.gz TZCCXMVKXKKQKA-SECBINFHSA-N 0 3 194.234 0.424 20 30 ACEDHN CC(=O)CN(C(=O)C(C)C#N)C(C)C 633222571 347401035 /nfs/dbraw/zinc/40/10/35/347401035.db2.gz LIQMQDFTJAKRST-MRVPVSSYSA-N 0 3 196.250 0.972 20 30 ACEDHN CC(=O)CN(C(=O)C(C)C#N)C(C)C 633222572 347401045 /nfs/dbraw/zinc/40/10/45/347401045.db2.gz LIQMQDFTJAKRST-QMMMGPOBSA-N 0 3 196.250 0.972 20 30 ACEDHN COCC#CCN1C[C@H]2COC[C@H]2C1 634779863 347428399 /nfs/dbraw/zinc/42/83/99/347428399.db2.gz IVFWBUGLQSAFDN-PHIMTYICSA-N 0 3 195.262 0.214 20 30 ACEDHN C=CCNC(=O)CN1C2CCC1CC2 635900189 347450766 /nfs/dbraw/zinc/45/07/66/347450766.db2.gz BWVGQBCASQPYAP-UHFFFAOYSA-N 0 3 194.278 0.915 20 30 ACEDHN C=C[C@H](C)NC(=O)[C@H](C)NCC 638004039 347472925 /nfs/dbraw/zinc/47/29/25/347472925.db2.gz WBIYQFQJBSLGIT-YUMQZZPRSA-N 0 3 170.256 0.675 20 30 ACEDHN C=C[C@@H](C)NC(=O)[C@H](C)NCC 638004038 347473056 /nfs/dbraw/zinc/47/30/56/347473056.db2.gz WBIYQFQJBSLGIT-SFYZADRCSA-N 0 3 170.256 0.675 20 30 ACEDHN C=C[C@H](C)NC(=O)[C@@H](C)NCC 638004037 347473071 /nfs/dbraw/zinc/47/30/71/347473071.db2.gz WBIYQFQJBSLGIT-JGVFFNPUSA-N 0 3 170.256 0.675 20 30 ACEDHN C=C[C@@H](C)NC(=O)[C@@H](C)NCC 638004036 347473163 /nfs/dbraw/zinc/47/31/63/347473163.db2.gz WBIYQFQJBSLGIT-HTQZYQBOSA-N 0 3 170.256 0.675 20 30 ACEDHN C=CCCNC(=O)[C@@H](C)NCC 638408060 347480924 /nfs/dbraw/zinc/48/09/24/347480924.db2.gz YOVWQGDHLGRAJW-MRVPVSSYSA-N 0 3 170.256 0.677 20 30 ACEDHN C=CCCNC(=O)[C@H](C)NCC 638408061 347480947 /nfs/dbraw/zinc/48/09/47/347480947.db2.gz YOVWQGDHLGRAJW-QMMMGPOBSA-N 0 3 170.256 0.677 20 30 ACEDHN C=C[C@H](CO)NC[C@@](C)(CC)OC 639327257 347511011 /nfs/dbraw/zinc/51/10/11/347511011.db2.gz NCORFDGTKXKFAJ-NXEZZACHSA-N 0 3 187.283 0.938 20 30 ACEDHN C=C[C@H](CO)NC[C@@H](CCC)OC 639327472 347511057 /nfs/dbraw/zinc/51/10/57/347511057.db2.gz PGTXNFJSJIDVPS-NXEZZACHSA-N 0 3 187.283 0.938 20 30 ACEDHN C=C[C@H](CO)NC[C@H](CCC)OC 639327473 347511068 /nfs/dbraw/zinc/51/10/68/347511068.db2.gz PGTXNFJSJIDVPS-ZJUUUORDSA-N 0 3 187.283 0.938 20 30 ACEDHN C=C[C@H](CO)NC[C@](C)(CC)OC 639327258 347511102 /nfs/dbraw/zinc/51/11/02/347511102.db2.gz NCORFDGTKXKFAJ-ZJUUUORDSA-N 0 3 187.283 0.938 20 30 ACEDHN C=C[C@@H]1OCC[C@H]1NCC(C)=O 639666522 347531957 /nfs/dbraw/zinc/53/19/57/347531957.db2.gz TZQDEJQQKGBRSF-BDAKNGLRSA-N 0 3 169.224 0.509 20 30 ACEDHN C=CCCN1CCN(C)C[C@H]1CO 639868236 347539088 /nfs/dbraw/zinc/53/90/88/347539088.db2.gz STDBVFKNSIRCKK-JTQLQIEISA-N 0 3 184.283 0.171 20 30 ACEDHN C=CCCN1CCN(C)C[C@@H]1CO 639868240 347539181 /nfs/dbraw/zinc/53/91/81/347539181.db2.gz STDBVFKNSIRCKK-SNVBAGLBSA-N 0 3 184.283 0.171 20 30 ACEDHN C=C(CC)CN1CCN(C)C[C@H]1CO 639873242 347539233 /nfs/dbraw/zinc/53/92/33/347539233.db2.gz WVQUXSWXIDJBHD-NSHDSACASA-N 0 3 198.310 0.561 20 30 ACEDHN C=CCCCN1CCN(C)C[C@@H]1CO 639870440 347539244 /nfs/dbraw/zinc/53/92/44/347539244.db2.gz ITCNVKUXHWJPGU-LLVKDONJSA-N 0 3 198.310 0.561 20 30 ACEDHN C=C(CC)CN1CCN(C)C[C@@H]1CO 639873241 347539280 /nfs/dbraw/zinc/53/92/80/347539280.db2.gz WVQUXSWXIDJBHD-LLVKDONJSA-N 0 3 198.310 0.561 20 30 ACEDHN C=C(C)CN1CCN(C)C[C@@H]1CO 639869579 347539443 /nfs/dbraw/zinc/53/94/43/347539443.db2.gz FNYCIJCCUCBXIR-SNVBAGLBSA-N 0 3 184.283 0.171 20 30 ACEDHN C=C(C)CN1CCN(C)C[C@H]1CO 639869573 347539552 /nfs/dbraw/zinc/53/95/52/347539552.db2.gz FNYCIJCCUCBXIR-JTQLQIEISA-N 0 3 184.283 0.171 20 30 ACEDHN C=C[C@H](CO)NCCc1cnccn1 639864020 347539656 /nfs/dbraw/zinc/53/96/56/347539656.db2.gz AQMJMBATYAFPFY-SECBINFHSA-N 0 3 193.250 0.156 20 30 ACEDHN C=CCN[C@](C)(CO)COC 639952047 347540943 /nfs/dbraw/zinc/54/09/43/347540943.db2.gz MNXZGYHAGIYPIM-MRVPVSSYSA-N 0 3 159.229 0.159 20 30 ACEDHN C=CCN[C@@](C)(CO)COC 639952048 347541083 /nfs/dbraw/zinc/54/10/83/347541083.db2.gz MNXZGYHAGIYPIM-QMMMGPOBSA-N 0 3 159.229 0.159 20 30 ACEDHN C=C(CC)CN[C@@](C)(CO)COC 639955932 347541158 /nfs/dbraw/zinc/54/11/58/347541158.db2.gz AWHPAGIRQQDPMS-JTQLQIEISA-N 0 3 187.283 0.940 20 30 ACEDHN C=C(C)CN[C@@](C)(CO)COC 639950950 347541358 /nfs/dbraw/zinc/54/13/58/347541358.db2.gz DGXPFAFMYKDNEG-VIFPVBQESA-N 0 3 173.256 0.550 20 30 ACEDHN C=C(C)CN[C@](C)(CO)COC 639950949 347541463 /nfs/dbraw/zinc/54/14/63/347541463.db2.gz DGXPFAFMYKDNEG-SECBINFHSA-N 0 3 173.256 0.550 20 30 ACEDHN C=C(CC)CN[C@](C)(CO)COC 639955933 347541477 /nfs/dbraw/zinc/54/14/77/347541477.db2.gz AWHPAGIRQQDPMS-SNVBAGLBSA-N 0 3 187.283 0.940 20 30 ACEDHN C=C(C)Cn1cc(CCN(C)C)nn1 640803906 347558394 /nfs/dbraw/zinc/55/83/94/347558394.db2.gz RDQROEDTMOZYSD-UHFFFAOYSA-N 0 3 194.282 0.958 20 30 ACEDHN CC#CC[C@H](CO)NCc1cc[nH]c1 641766913 347583256 /nfs/dbraw/zinc/58/32/56/347583256.db2.gz DXYOIXAWUQGTMW-LLVKDONJSA-N 0 3 192.262 0.879 20 30 ACEDHN CC#CC[C@@H](CO)NCc1cc[nH]c1 641766914 347583590 /nfs/dbraw/zinc/58/35/90/347583590.db2.gz DXYOIXAWUQGTMW-NSHDSACASA-N 0 3 192.262 0.879 20 30 ACEDHN OCC#CCN1CCCC1 34264116 351436795 /nfs/dbraw/zinc/43/67/95/351436795.db2.gz MDKIUCFNOSCYSJ-UHFFFAOYSA-N 0 3 139.198 0.078 20 30 ACEDHN CCN1CCC(N(C)CC#N)CC1 42616554 351524530 /nfs/dbraw/zinc/52/45/30/351524530.db2.gz MVYILLNPPXZVHJ-UHFFFAOYSA-N 0 3 181.283 0.926 20 30 ACEDHN CCC(C#N)C(=O)N(C)CC(=O)OC 44813350 351540825 /nfs/dbraw/zinc/54/08/25/351540825.db2.gz TZBVJDFWZOZASJ-ZETCQYMHSA-N 0 3 198.222 0.168 20 30 ACEDHN CCC(C#N)C(=O)N[C@@H](C)C(=O)OC 44825460 351540837 /nfs/dbraw/zinc/54/08/37/351540837.db2.gz HEQJSWUANFEHFY-BQBZGAKWSA-N 0 3 198.222 0.214 20 30 ACEDHN CC(C#N)C(=O)N1CCO[C@H](C)C1 44808964 351541048 /nfs/dbraw/zinc/54/10/48/351541048.db2.gz RMIMYKDETLYWJX-HTQZYQBOSA-N 0 3 182.223 0.393 20 30 ACEDHN CCC(C#N)C(=O)N(C)CCC#N 44813198 351541068 /nfs/dbraw/zinc/54/10/68/351541068.db2.gz XJIAMFBOVBOWPQ-QMMMGPOBSA-N 0 3 179.223 0.908 20 30 ACEDHN CCC(C#N)C(=O)N[C@H](C)C(=O)OC 44825462 351541177 /nfs/dbraw/zinc/54/11/77/351541177.db2.gz HEQJSWUANFEHFY-RQJHMYQMSA-N 0 3 198.222 0.214 20 30 ACEDHN CCC(C#N)C(=O)NCCC(=O)OC 44824105 351541359 /nfs/dbraw/zinc/54/13/59/351541359.db2.gz HEOHLSFPBNWQIQ-ZETCQYMHSA-N 0 3 198.222 0.215 20 30 ACEDHN CC[C@@H](C#N)C(=O)NC[C@H](C)N(C)C 45109504 351542507 /nfs/dbraw/zinc/54/25/07/351542507.db2.gz TZDZGFFDAHCWMQ-IUCAKERBSA-N 0 3 197.282 0.602 20 30 ACEDHN C=CCN1CCC(CO)CC1 47958801 351545918 /nfs/dbraw/zinc/54/59/18/351545918.db2.gz FCKGGTLREDMJCX-UHFFFAOYSA-N 0 3 155.241 0.877 20 30 ACEDHN CC[C@@H](C)N1CCN(CC#N)CC1 49805725 351549863 /nfs/dbraw/zinc/54/98/63/351549863.db2.gz NTFBOHXSGBBRCB-SNVBAGLBSA-N 0 3 181.283 0.926 20 30 ACEDHN CC#CCN1CC[C@@H](CO)C1 51887609 351560434 /nfs/dbraw/zinc/56/04/34/351560434.db2.gz UMBHUPJEFOSXOT-SECBINFHSA-N 0 3 153.225 0.324 20 30 ACEDHN CC#CCN1CC[C@H](CO)C1 51887608 351560596 /nfs/dbraw/zinc/56/05/96/351560596.db2.gz UMBHUPJEFOSXOT-VIFPVBQESA-N 0 3 153.225 0.324 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1CCCOC1 71023900 351609498 /nfs/dbraw/zinc/60/94/98/351609498.db2.gz MQVONBMAFNHJHN-SFYZADRCSA-N 0 3 182.223 0.441 20 30 ACEDHN C=CCNC(=O)[C@@H]1CCCN1C 82299386 351634982 /nfs/dbraw/zinc/63/49/82/351634982.db2.gz ZCKDBRPRWYCMFE-QMMMGPOBSA-N 0 3 168.240 0.383 20 30 ACEDHN C=CCNC(=O)[C@H]1CCCN1C 82299384 351634992 /nfs/dbraw/zinc/63/49/92/351634992.db2.gz ZCKDBRPRWYCMFE-MRVPVSSYSA-N 0 3 168.240 0.383 20 30 ACEDHN CC(C)(C#N)CCN1CC[C@H](O)C1 83640405 351646653 /nfs/dbraw/zinc/64/66/53/351646653.db2.gz QDPHLWMNWSDOKD-VIFPVBQESA-N 0 3 182.267 0.993 20 30 ACEDHN CC(C)(C#N)CCN1CC[C@@H](O)C1 83640406 351646732 /nfs/dbraw/zinc/64/67/32/351646732.db2.gz QDPHLWMNWSDOKD-SECBINFHSA-N 0 3 182.267 0.993 20 30 ACEDHN CN(CC#N)C[C@@H]1CCCN1C 86188597 351654712 /nfs/dbraw/zinc/65/47/12/351654712.db2.gz IOTVAWCIOUQBKR-VIFPVBQESA-N 0 3 167.256 0.536 20 30 ACEDHN CN(CC#N)C[C@H]1CCCN1C 86188596 351655070 /nfs/dbraw/zinc/65/50/70/351655070.db2.gz IOTVAWCIOUQBKR-SECBINFHSA-N 0 3 167.256 0.536 20 30 ACEDHN CC(C#N)C(=O)NC[C@@]1(C)CCCO1 87254182 351658392 /nfs/dbraw/zinc/65/83/92/351658392.db2.gz KSBUPTOOJMDXEM-WCBMZHEXSA-N 0 3 196.250 0.831 20 30 ACEDHN CC(C#N)C(=O)NC[C@]1(C)CCCO1 87254180 351658460 /nfs/dbraw/zinc/65/84/60/351658460.db2.gz KSBUPTOOJMDXEM-SCZZXKLOSA-N 0 3 196.250 0.831 20 30 ACEDHN CC(C#N)C(=O)NC[C@]1(C)CCCO1 87254178 351658658 /nfs/dbraw/zinc/65/86/58/351658658.db2.gz KSBUPTOOJMDXEM-WPRPVWTQSA-N 0 3 196.250 0.831 20 30 ACEDHN CC(C#N)C(=O)NC[C@@]1(C)CCCO1 87254183 351659007 /nfs/dbraw/zinc/65/90/07/351659007.db2.gz KSBUPTOOJMDXEM-PSASIEDQSA-N 0 3 196.250 0.831 20 30 ACEDHN C=CCNC(=O)C1(N)CCC1 88050157 351661111 /nfs/dbraw/zinc/66/11/11/351661111.db2.gz RZIXOZHHCQMXTA-UHFFFAOYSA-N 0 3 154.213 0.170 20 30 ACEDHN N#Cc1ccc2c(c1)[C@H](N)CO2 95636780 351670940 /nfs/dbraw/zinc/67/09/40/351670940.db2.gz RBWIZBOZDIIYFW-MRVPVSSYSA-N 0 3 160.176 0.950 20 30 ACEDHN CCN1CCCN(CCC#N)CC1 108294177 351720804 /nfs/dbraw/zinc/72/08/04/351720804.db2.gz GBOJSTPOXMQRIS-UHFFFAOYSA-N 0 3 181.283 0.928 20 30 ACEDHN CCN1CCCN(CC#N)CC1 108286868 351721179 /nfs/dbraw/zinc/72/11/79/351721179.db2.gz FWLIVBBTIVTRJT-UHFFFAOYSA-N 0 3 167.256 0.538 20 30 ACEDHN C[C@H]1CN(CCC#N)C[C@@H](C)N1C 123568602 351728523 /nfs/dbraw/zinc/72/85/23/351728523.db2.gz KUWVBNYWRCFLCU-AOOOYVTPSA-N 0 3 181.283 0.924 20 30 ACEDHN C[C@H](O)CCN1CCC(C#N)CC1 133783584 351737736 /nfs/dbraw/zinc/73/77/36/351737736.db2.gz NNCNEFGACMNXAY-VIFPVBQESA-N 0 3 182.267 0.993 20 30 ACEDHN CC#CCN1CC[C@H]([C@@H](C)O)C1 156864116 351750531 /nfs/dbraw/zinc/75/05/31/351750531.db2.gz XYDHOWZHIHAFAN-ZJUUUORDSA-N 0 3 167.252 0.712 20 30 ACEDHN CC#CCN1CC[C@@H]([C@@H](C)O)C1 156864264 351750636 /nfs/dbraw/zinc/75/06/36/351750636.db2.gz XYDHOWZHIHAFAN-NXEZZACHSA-N 0 3 167.252 0.712 20 30 ACEDHN CC#CCCN1CCC(O)CC1 157761834 351751298 /nfs/dbraw/zinc/75/12/98/351751298.db2.gz MQLBUUSCKQQAMR-UHFFFAOYSA-N 0 3 167.252 0.857 20 30 ACEDHN C=C(Cl)CNC(=O)C1(N)CC1 158233777 351753325 /nfs/dbraw/zinc/75/33/25/351753325.db2.gz DVABJLXXABSEEQ-UHFFFAOYSA-N 0 3 174.631 0.346 20 30 ACEDHN CC(C#N)C(=O)N[C@]1(C)CCOC1 160210836 351755444 /nfs/dbraw/zinc/75/54/44/351755444.db2.gz NKUYSBRUVHJXRE-IONNQARKSA-N 0 3 182.223 0.441 20 30 ACEDHN CC(C#N)C(=O)N[C@]1(C)CCOC1 160210978 351755655 /nfs/dbraw/zinc/75/56/55/351755655.db2.gz NKUYSBRUVHJXRE-VXNVDRBHSA-N 0 3 182.223 0.441 20 30 ACEDHN CC(C#N)C(=O)N[C@@]1(C)CCOC1 160211118 351756080 /nfs/dbraw/zinc/75/60/80/351756080.db2.gz NKUYSBRUVHJXRE-CBAPKCEASA-N 0 3 182.223 0.441 20 30 ACEDHN CC(C#N)C(=O)N[C@@]1(C)CCOC1 160211232 351756092 /nfs/dbraw/zinc/75/60/92/351756092.db2.gz NKUYSBRUVHJXRE-APPZFPTMSA-N 0 3 182.223 0.441 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@@](C)(O)C1 161023992 351758470 /nfs/dbraw/zinc/75/84/70/351758470.db2.gz GINSULBSERGDQO-PSASIEDQSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@@](C)(O)C1 161023853 351758504 /nfs/dbraw/zinc/75/85/04/351758504.db2.gz GINSULBSERGDQO-WCBMZHEXSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@](C)(O)C1 161024147 351758525 /nfs/dbraw/zinc/75/85/25/351758525.db2.gz GINSULBSERGDQO-WPRPVWTQSA-N 0 3 196.250 0.519 20 30 ACEDHN CC(C#N)C(=O)N1CCC[C@](C)(O)C1 161024243 351758688 /nfs/dbraw/zinc/75/86/88/351758688.db2.gz GINSULBSERGDQO-SCZZXKLOSA-N 0 3 196.250 0.519 20 30 ACEDHN C[C@@H]1CN(CCCC#N)CC[C@@H]1O 164664259 351765505 /nfs/dbraw/zinc/76/55/05/351765505.db2.gz MNUCFIXCWCNYLC-ZJUUUORDSA-N 0 3 182.267 0.993 20 30 ACEDHN CC#CCN1CC[C@@H](O)[C@H](C)C1 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IYHFJUIAIROSKN-KKMMWDRVSA-N 0 3 182.223 0.128 20 30 ACEDHN CC1(C)CN(CCCC#N)C[C@@H]1O 306757668 351962829 /nfs/dbraw/zinc/96/28/29/351962829.db2.gz NQKPATNCSXXZSZ-VIFPVBQESA-N 0 3 182.267 0.993 20 30 ACEDHN CC1(C)CN(CCCC#N)C[C@H]1O 306757667 351963002 /nfs/dbraw/zinc/96/30/02/351963002.db2.gz NQKPATNCSXXZSZ-SECBINFHSA-N 0 3 182.267 0.993 20 30 ACEDHN CC#CCN(C)C1CC(O)C1 306759634 351963041 /nfs/dbraw/zinc/96/30/41/351963041.db2.gz PUFKRQBMYKLFAM-UHFFFAOYSA-N 0 3 153.225 0.465 20 30 ACEDHN C=C(C)CN1CCC[C@@H]1C(N)=O 306763979 351963290 /nfs/dbraw/zinc/96/32/90/351963290.db2.gz JYJFEDIQRBUBIF-MRVPVSSYSA-N 0 3 168.240 0.512 20 30 ACEDHN C=C(C)CN1CCC[C@H]1C(N)=O 306763981 351963542 /nfs/dbraw/zinc/96/35/42/351963542.db2.gz JYJFEDIQRBUBIF-QMMMGPOBSA-N 0 3 168.240 0.512 20 30 ACEDHN CC(C#N)C(=O)N1CCOC[C@H](C)C1 306776484 351963986 /nfs/dbraw/zinc/96/39/86/351963986.db2.gz YXKQXYVTVGWHQJ-RKDXNWHRSA-N 0 3 196.250 0.641 20 30 ACEDHN CC(C#N)C(=O)N1CCOC[C@H](C)C1 306776481 351964122 /nfs/dbraw/zinc/96/41/22/351964122.db2.gz YXKQXYVTVGWHQJ-BDAKNGLRSA-N 0 3 196.250 0.641 20 30 ACEDHN CC(C#N)C(=O)N1CCOC[C@@H](C)C1 306776483 351964138 /nfs/dbraw/zinc/96/41/38/351964138.db2.gz YXKQXYVTVGWHQJ-IUCAKERBSA-N 0 3 196.250 0.641 20 30 ACEDHN CC(C#N)C(=O)N1CCOC[C@@H](C)C1 306776482 351964150 /nfs/dbraw/zinc/96/41/50/351964150.db2.gz YXKQXYVTVGWHQJ-DTWKUNHWSA-N 0 3 196.250 0.641 20 30 ACEDHN C[C@@H]1C[C@H](O)CN(CCCC#N)C1 306858159 351969404 /nfs/dbraw/zinc/96/94/04/351969404.db2.gz CCZHNBDZQRJHIX-ZJUUUORDSA-N 0 3 182.267 0.993 20 30 ACEDHN C=CCN[C@@H]1C(=O)NCC[C@H]1C 306883804 351971634 /nfs/dbraw/zinc/97/16/34/351971634.db2.gz PHBIDFSYUSCKAC-SFYZADRCSA-N 0 3 168.240 0.287 20 30 ACEDHN C=CCN[C@H]1C(=O)NCC[C@@H]1C 306883803 351971821 /nfs/dbraw/zinc/97/18/21/351971821.db2.gz PHBIDFSYUSCKAC-JGVFFNPUSA-N 0 3 168.240 0.287 20 30 ACEDHN C=CCN[C@@H]1C(=O)NCC[C@@H]1C 306883805 351971932 /nfs/dbraw/zinc/97/19/32/351971932.db2.gz PHBIDFSYUSCKAC-YUMQZZPRSA-N 0 3 168.240 0.287 20 30 ACEDHN C=CCN[C@H]1C(=O)NCC[C@H]1C 306883802 351971974 /nfs/dbraw/zinc/97/19/74/351971974.db2.gz PHBIDFSYUSCKAC-HTQZYQBOSA-N 0 3 168.240 0.287 20 30 ACEDHN CC(C#N)C(=O)N1CC(O)(C2CC2)C1 307031856 351982330 /nfs/dbraw/zinc/98/23/30/351982330.db2.gz FVHOJDDZHTUIOE-SSDOTTSWSA-N 0 3 194.234 0.129 20 30 ACEDHN CC(C#N)C(=O)N1CC(O)(C2CC2)C1 307031857 351982409 /nfs/dbraw/zinc/98/24/09/351982409.db2.gz FVHOJDDZHTUIOE-ZETCQYMHSA-N 0 3 194.234 0.129 20 30 ACEDHN CC#CCN1C[C@@H](CO)C[C@@H](C)C1 307143737 351989872 /nfs/dbraw/zinc/98/98/72/351989872.db2.gz LDLACUKACSUZDJ-MNOVXSKESA-N 0 3 181.279 0.960 20 30 ACEDHN CC#CCN1C[C@@H](C)C[C@H](CO)C1 307143738 351990089 /nfs/dbraw/zinc/99/00/89/351990089.db2.gz LDLACUKACSUZDJ-QWRGUYRKSA-N 0 3 181.279 0.960 20 30 ACEDHN CC#CCN1C[C@H](C)C[C@@H](CO)C1 307143736 351990127 /nfs/dbraw/zinc/99/01/27/351990127.db2.gz LDLACUKACSUZDJ-GHMZBOCLSA-N 0 3 181.279 0.960 20 30 ACEDHN CC#CCN1C[C@@H](C)C[C@@H](CO)C1 307143739 351990173 /nfs/dbraw/zinc/99/01/73/351990173.db2.gz LDLACUKACSUZDJ-WDEREUQCSA-N 0 3 181.279 0.960 20 30 ACEDHN CC#CCN1C[C@H](O)C(C)(C)C1 307210572 351994727 /nfs/dbraw/zinc/99/47/27/351994727.db2.gz REKWHMJALAGVHT-VIFPVBQESA-N 0 3 167.252 0.712 20 30 ACEDHN CC#CCN1C[C@@H](O)C(C)(C)C1 307210571 351994759 /nfs/dbraw/zinc/99/47/59/351994759.db2.gz REKWHMJALAGVHT-SECBINFHSA-N 0 3 167.252 0.712 20 30 ACEDHN C=C[C@H](C)NC(=O)[C@H]1CCCN1C 307331141 352004074 /nfs/dbraw/zinc/00/40/74/352004074.db2.gz YZAXKHYADUEVKR-DTWKUNHWSA-N 0 3 182.267 0.771 20 30 ACEDHN CC(C#N)C(=O)Nc1ccc(=O)[nH]c1 307308941 352002904 /nfs/dbraw/zinc/00/29/04/352002904.db2.gz DJSAEARBNRVYNO-LURJTMIESA-N 0 3 191.190 0.885 20 30 ACEDHN CC(C#N)C(=O)Nc1ccc(=O)[nH]c1 307308943 352002911 /nfs/dbraw/zinc/00/29/11/352002911.db2.gz DJSAEARBNRVYNO-ZCFIWIBFSA-N 0 3 191.190 0.885 20 30 ACEDHN CC#CCN1CCC[C@@H](O)CC1 307318491 352003361 /nfs/dbraw/zinc/00/33/61/352003361.db2.gz MEUGBQXXDSWBEX-SNVBAGLBSA-N 0 3 167.252 0.857 20 30 ACEDHN CC#CCN1CCC[C@H](O)CC1 307318490 352003394 /nfs/dbraw/zinc/00/33/94/352003394.db2.gz MEUGBQXXDSWBEX-JTQLQIEISA-N 0 3 167.252 0.857 20 30 ACEDHN C=C[C@@H](C)NC(=O)[C@H]1CCCN1C 307331143 352004010 /nfs/dbraw/zinc/00/40/10/352004010.db2.gz YZAXKHYADUEVKR-RKDXNWHRSA-N 0 3 182.267 0.771 20 30 ACEDHN C=C[C@H](C)NC(=O)[C@@H]1CCCN1C 307331142 352004102 /nfs/dbraw/zinc/00/41/02/352004102.db2.gz YZAXKHYADUEVKR-IUCAKERBSA-N 0 3 182.267 0.771 20 30 ACEDHN C=C[C@@H](C)NC(=O)[C@@H]1CCCN1C 307331140 352004130 /nfs/dbraw/zinc/00/41/30/352004130.db2.gz YZAXKHYADUEVKR-BDAKNGLRSA-N 0 3 182.267 0.771 20 30 ACEDHN CC[C@@H](C#N)NC(=O)[C@H]1CCN(C)C1 307386383 352009281 /nfs/dbraw/zinc/00/92/81/352009281.db2.gz LNWRUWSBUZLZFD-IUCAKERBSA-N 0 3 195.266 0.356 20 30 ACEDHN CC[C@@H](C#N)NC(=O)[C@@H]1CCN(C)C1 307386381 352009289 /nfs/dbraw/zinc/00/92/89/352009289.db2.gz LNWRUWSBUZLZFD-BDAKNGLRSA-N 0 3 195.266 0.356 20 30 ACEDHN CC[C@H](C#N)NC(=O)[C@H]1CCN(C)C1 307386382 352009306 /nfs/dbraw/zinc/00/93/06/352009306.db2.gz LNWRUWSBUZLZFD-DTWKUNHWSA-N 0 3 195.266 0.356 20 30 ACEDHN CC[C@H](C#N)NC(=O)[C@@H]1CCN(C)C1 307386384 352009342 /nfs/dbraw/zinc/00/93/42/352009342.db2.gz LNWRUWSBUZLZFD-RKDXNWHRSA-N 0 3 195.266 0.356 20 30 ACEDHN C=CCCN1CCCNC(=O)[C@@H]1C 307400842 352010315 /nfs/dbraw/zinc/01/03/15/352010315.db2.gz HQKOBMCLMHXLGK-VIFPVBQESA-N 0 3 182.267 0.773 20 30 ACEDHN C=C(C)CN1CCC[C@@H]1C(=O)NC 307419669 352012284 /nfs/dbraw/zinc/01/22/84/352012284.db2.gz LTOJGQGNRHNRRT-SECBINFHSA-N 0 3 182.267 0.773 20 30 ACEDHN C=C(C)CN1CCC[C@H]1C(=O)NC 307419670 352012288 /nfs/dbraw/zinc/01/22/88/352012288.db2.gz LTOJGQGNRHNRRT-VIFPVBQESA-N 0 3 182.267 0.773 20 30 ACEDHN CC(C#N)C(=O)N1C[C@@H](O)C(C)(C)C1 307486462 352016510 /nfs/dbraw/zinc/01/65/10/352016510.db2.gz CEAPVUWKFLAWLG-HTQZYQBOSA-N 0 3 196.250 0.375 20 30 ACEDHN CC(C#N)C(=O)N1C[C@@H](O)C(C)(C)C1 307486464 352016549 /nfs/dbraw/zinc/01/65/49/352016549.db2.gz CEAPVUWKFLAWLG-JGVFFNPUSA-N 0 3 196.250 0.375 20 30 ACEDHN C=C(C)CN1CC[C@@H](CO)[C@@H](O)C1 307534094 352020669 /nfs/dbraw/zinc/02/06/69/352020669.db2.gz BFVRKXICIQBEDR-UWVGGRQHSA-N 0 3 185.267 0.238 20 30 ACEDHN C=C(C)CN1CC[C@H](CO)[C@@H](O)C1 307534100 352020741 /nfs/dbraw/zinc/02/07/41/352020741.db2.gz BFVRKXICIQBEDR-ZJUUUORDSA-N 0 3 185.267 0.238 20 30 ACEDHN C=C(C)CN1CC[C@@H](CO)[C@H](O)C1 307534097 352020850 /nfs/dbraw/zinc/02/08/50/352020850.db2.gz BFVRKXICIQBEDR-VHSXEESVSA-N 0 3 185.267 0.238 20 30 ACEDHN CC#CCN1CC[C@@H](CO)[C@@H]1C 307618059 352026213 /nfs/dbraw/zinc/02/62/13/352026213.db2.gz SJLDWIGHMCWTLF-UWVGGRQHSA-N 0 3 167.252 0.712 20 30 ACEDHN CC#CCN1CC[C@H](CO)[C@H]1C 307618058 352026233 /nfs/dbraw/zinc/02/62/33/352026233.db2.gz SJLDWIGHMCWTLF-NXEZZACHSA-N 0 3 167.252 0.712 20 30 ACEDHN CC#CCN1CC[C@H](CO)[C@@H]1C 307618060 352026257 /nfs/dbraw/zinc/02/62/57/352026257.db2.gz SJLDWIGHMCWTLF-VHSXEESVSA-N 0 3 167.252 0.712 20 30 ACEDHN C[C@H](C#N)C(=O)N1CCNC(C)(C)C1 307626624 352026762 /nfs/dbraw/zinc/02/67/62/352026762.db2.gz ULARCPKBVWPBRC-MRVPVSSYSA-N 0 3 195.266 0.356 20 30 ACEDHN CC(C#N)C(=O)N1CCNC(C)(C)C1 307626624 352026765 /nfs/dbraw/zinc/02/67/65/352026765.db2.gz ULARCPKBVWPBRC-MRVPVSSYSA-N 0 3 195.266 0.356 20 30 ACEDHN C[C@@H](C#N)C(=O)N1CCNC(C)(C)C1 307626625 352026836 /nfs/dbraw/zinc/02/68/36/352026836.db2.gz ULARCPKBVWPBRC-QMMMGPOBSA-N 0 3 195.266 0.356 20 30 ACEDHN CC(C#N)C(=O)N1CCNC(C)(C)C1 307626625 352026838 /nfs/dbraw/zinc/02/68/38/352026838.db2.gz ULARCPKBVWPBRC-QMMMGPOBSA-N 0 3 195.266 0.356 20 30 ACEDHN C=CCN1CCC[C@H](C(=O)NC)C1 307669760 352029974 /nfs/dbraw/zinc/02/99/74/352029974.db2.gz SWHWJMFGGVLVTK-VIFPVBQESA-N 0 3 182.267 0.630 20 30 ACEDHN C=CCN1CCC[C@@H](C(=O)NC)C1 307669759 352030094 /nfs/dbraw/zinc/03/00/94/352030094.db2.gz SWHWJMFGGVLVTK-SECBINFHSA-N 0 3 182.267 0.630 20 30 ACEDHN CC#CCN[C@@H]1C(=O)NCC[C@@H]1C 307678050 352030458 /nfs/dbraw/zinc/03/04/58/352030458.db2.gz JXVSRFBFFHPDPF-IUCAKERBSA-N 0 3 180.251 0.124 20 30 ACEDHN CC#CCN[C@H]1C(=O)NCC[C@@H]1C 307678049 352030664 /nfs/dbraw/zinc/03/06/64/352030664.db2.gz JXVSRFBFFHPDPF-DTWKUNHWSA-N 0 3 180.251 0.124 20 30 ACEDHN CC#CCN[C@H]1C(=O)NCC[C@H]1C 307678051 352030750 /nfs/dbraw/zinc/03/07/50/352030750.db2.gz JXVSRFBFFHPDPF-RKDXNWHRSA-N 0 3 180.251 0.124 20 30 ACEDHN CC#CCN[C@@H]1C(=O)NCC[C@H]1C 307678048 352030762 /nfs/dbraw/zinc/03/07/62/352030762.db2.gz JXVSRFBFFHPDPF-BDAKNGLRSA-N 0 3 180.251 0.124 20 30 ACEDHN C=C(C)CN[C@H]1C(=O)NCC[C@H]1C 307707656 352033941 /nfs/dbraw/zinc/03/39/41/352033941.db2.gz HTIFEUHKFJXSMI-RKDXNWHRSA-N 0 3 182.267 0.677 20 30 ACEDHN C=C(C)CN[C@@H]1C(=O)NCC[C@H]1C 307707653 352034053 /nfs/dbraw/zinc/03/40/53/352034053.db2.gz HTIFEUHKFJXSMI-BDAKNGLRSA-N 0 3 182.267 0.677 20 30 ACEDHN C=C(C)CN[C@@H]1C(=O)NCC[C@@H]1C 307707655 352034105 /nfs/dbraw/zinc/03/41/05/352034105.db2.gz HTIFEUHKFJXSMI-IUCAKERBSA-N 0 3 182.267 0.677 20 30 ACEDHN C=C(C)CN[C@H]1C(=O)NCC[C@@H]1C 307707654 352034126 /nfs/dbraw/zinc/03/41/26/352034126.db2.gz HTIFEUHKFJXSMI-DTWKUNHWSA-N 0 3 182.267 0.677 20 30 ACEDHN N#CCN1CCN(C2CCC2)CC1 307705072 352034137 /nfs/dbraw/zinc/03/41/37/352034137.db2.gz UWBPYQWNASIXGM-UHFFFAOYSA-N 0 3 179.267 0.680 20 30 ACEDHN C=CCN1C[C@H](O)C(C)(C)C1 307720564 352035099 /nfs/dbraw/zinc/03/50/99/352035099.db2.gz OYELKZBCVHJWPL-QMMMGPOBSA-N 0 3 155.241 0.875 20 30 ACEDHN C=CCN1C[C@@H](O)C(C)(C)C1 307720563 352035518 /nfs/dbraw/zinc/03/55/18/352035518.db2.gz OYELKZBCVHJWPL-MRVPVSSYSA-N 0 3 155.241 0.875 20 30 ACEDHN C[C@H]1[C@@H](C)N(CC#N)CCN1C 307753020 352038122 /nfs/dbraw/zinc/03/81/22/352038122.db2.gz UMRZLNZOCCRNCW-DTWKUNHWSA-N 0 3 167.256 0.534 20 30 ACEDHN C[C@H]1[C@@H](C)N(C)CCN1CC#N 307753019 352038287 /nfs/dbraw/zinc/03/82/87/352038287.db2.gz UMRZLNZOCCRNCW-BDAKNGLRSA-N 0 3 167.256 0.534 20 30 ACEDHN CC#CCN1CCN(C)C[C@H]1C 307751623 352038309 /nfs/dbraw/zinc/03/83/09/352038309.db2.gz ORPCUEHNPWMCBE-SNVBAGLBSA-N 0 3 166.268 0.646 20 30 ACEDHN C[C@@H]1[C@@H](C)N(CC#N)CCN1C 307753068 352038543 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336557266 352148567 /nfs/dbraw/zinc/14/85/67/352148567.db2.gz LCPGOAAUYNOJBW-UHFFFAOYSA-N 0 3 197.282 0.566 20 30 ACEDHN C=C(C)CN1CCCN(C(N)=O)CC1 336575985 352149540 /nfs/dbraw/zinc/14/95/40/352149540.db2.gz UTSWFMOTXPDBGM-UHFFFAOYSA-N 0 3 197.282 0.649 20 30 ACEDHN C=C(C)CN1CCC(NC(N)=O)CC1 336613877 352151507 /nfs/dbraw/zinc/15/15/07/352151507.db2.gz TXTBDCZBEZPHIL-UHFFFAOYSA-N 0 3 197.282 0.695 20 30 ACEDHN C=CCN1C[C@@](C)(CO)[C@@](C)(CO)C1 528749694 352180349 /nfs/dbraw/zinc/18/03/49/352180349.db2.gz NHKIXNUCFZBLQK-PHIMTYICSA-N 0 3 199.294 0.485 20 30 ACEDHN CC(C#N)C(=O)NCC12CC(CO1)C2 529875608 352184422 /nfs/dbraw/zinc/18/44/22/352184422.db2.gz IVXALSCMIUHILW-JEUQWKINSA-N 0 3 194.234 0.441 20 30 ACEDHN CC(C#N)C(=O)NCC12CC(CO1)C2 529875609 352184454 /nfs/dbraw/zinc/18/44/54/352184454.db2.gz IVXALSCMIUHILW-ZNFPMYQNSA-N 0 3 194.234 0.441 20 30 ACEDHN C#CCCN1CCNC(=O)C[C@@H]1C 575475245 352291464 /nfs/dbraw/zinc/29/14/64/352291464.db2.gz AAPDKCSRBQPBSV-VIFPVBQESA-N 0 3 180.251 0.220 20 30 ACEDHN C#CCCN1CCNC(=O)C[C@H]1C 575475244 352291812 /nfs/dbraw/zinc/29/18/12/352291812.db2.gz AAPDKCSRBQPBSV-SECBINFHSA-N 0 3 180.251 0.220 20 30 ACEDHN CC#CCN[C@@H]1COC[C@@H]1C 575484567 352327518 /nfs/dbraw/zinc/32/75/18/352327518.db2.gz ZFLOXWUELQLGSI-DTWKUNHWSA-N 0 3 153.225 0.634 20 30 ACEDHN CC#CCN[C@@H]1COC[C@H]1C 575484570 352327812 /nfs/dbraw/zinc/32/78/12/352327812.db2.gz ZFLOXWUELQLGSI-RKDXNWHRSA-N 0 3 153.225 0.634 20 30 ACEDHN CC#CCN[C@H]1COC[C@@H]1C 575484568 352327880 /nfs/dbraw/zinc/32/78/80/352327880.db2.gz ZFLOXWUELQLGSI-IUCAKERBSA-N 0 3 153.225 0.634 20 30 ACEDHN CC#CCN[C@H]1COC[C@H]1C 575484566 352327981 /nfs/dbraw/zinc/32/79/81/352327981.db2.gz ZFLOXWUELQLGSI-BDAKNGLRSA-N 0 3 153.225 0.634 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1COC[C@@H]1C 575485752 352332878 /nfs/dbraw/zinc/33/28/78/352332878.db2.gz QQTZIGWVKZRAQL-GJMOJQLCSA-N 0 3 182.223 0.297 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1COC[C@H]1C 575485754 352332931 /nfs/dbraw/zinc/33/29/31/352332931.db2.gz QQTZIGWVKZRAQL-PRJMDXOYSA-N 0 3 182.223 0.297 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1COC[C@H]1C 575485750 352332964 /nfs/dbraw/zinc/33/29/64/352332964.db2.gz QQTZIGWVKZRAQL-BWZBUEFSSA-N 0 3 182.223 0.297 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1COC[C@@H]1C 575485751 352333089 /nfs/dbraw/zinc/33/30/89/352333089.db2.gz QQTZIGWVKZRAQL-CSMHCCOUSA-N 0 3 182.223 0.297 20 30 ACEDHN C[C@H](N)C(=O)N1CC[C@](C)(C#N)C1 575498373 352394384 /nfs/dbraw/zinc/39/43/84/352394384.db2.gz APPJEUDJRISKDK-IONNQARKSA-N 0 3 181.239 0.096 20 30 ACEDHN C[C@H](N)C(=O)N1CC[C@@](C)(C#N)C1 575498372 352394676 /nfs/dbraw/zinc/39/46/76/352394676.db2.gz APPJEUDJRISKDK-CBAPKCEASA-N 0 3 181.239 0.096 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1C=CCC1 575503093 352419910 /nfs/dbraw/zinc/41/99/10/352419910.db2.gz BSMXCFWPXSANCI-HTQZYQBOSA-N 0 3 164.208 0.981 20 30 ACEDHN CC(C#N)C(=O)N[C@H]1C=CCC1 575503095 352420025 /nfs/dbraw/zinc/42/00/25/352420025.db2.gz BSMXCFWPXSANCI-SFYZADRCSA-N 0 3 164.208 0.981 20 30 ACEDHN CC(C#N)C(=O)N[C@@H]1C=CCC1 575503094 352420146 /nfs/dbraw/zinc/42/01/46/352420146.db2.gz BSMXCFWPXSANCI-JGVFFNPUSA-N 0 3 164.208 0.981 20 30 ACEDHN C#C[C@H]1CCCN(C(=O)[C@@H](C)N)C1 575519265 352506403 /nfs/dbraw/zinc/50/64/03/352506403.db2.gz KOZDOESYRKRVIQ-BDAKNGLRSA-N 0 3 180.251 0.205 20 30 ACEDHN C#C[C@@H]1CCCN(C(=O)[C@@H](C)N)C1 575519316 352506757 /nfs/dbraw/zinc/50/67/57/352506757.db2.gz KOZDOESYRKRVIQ-RKDXNWHRSA-N 0 3 180.251 0.205 20 30 ACEDHN C[C@H](N)C(=O)N1CCC[C@H](C#N)C1 575528480 352547601 /nfs/dbraw/zinc/54/76/01/352547601.db2.gz SRGVQEFNNPPJBL-JGVFFNPUSA-N 0 3 181.239 0.096 20 30 ACEDHN C[C@@H](N)C(=O)N1CCC[C@@H](C#N)C1 575528490 352547672 /nfs/dbraw/zinc/54/76/72/352547672.db2.gz SRGVQEFNNPPJBL-SFYZADRCSA-N 0 3 181.239 0.096 20 30 ACEDHN C[C@@H](N)C(=O)N1CCC[C@H](C#N)C1 575528474 352547763 /nfs/dbraw/zinc/54/77/63/352547763.db2.gz SRGVQEFNNPPJBL-HTQZYQBOSA-N 0 3 181.239 0.096 20 30 ACEDHN C[C@H](N)C(=O)N1CCC[C@@H](C#N)C1 575528493 352547822 /nfs/dbraw/zinc/54/78/22/352547822.db2.gz SRGVQEFNNPPJBL-YUMQZZPRSA-N 0 3 181.239 0.096 20 30 ACEDHN CC(C#N)C(=O)NCC(C)(F)F 590505994 352914017 /nfs/dbraw/zinc/91/40/17/352914017.db2.gz YVSPHKDEKOHANI-RXMQYKEDSA-N 0 3 176.166 0.917 20 30 ACEDHN CC(C#N)C(=O)NCC(C)(F)F 590506002 352914238 /nfs/dbraw/zinc/91/42/38/352914238.db2.gz YVSPHKDEKOHANI-YFKPBYRVSA-N 0 3 176.166 0.917 20 30 ACEDHN N#CCCN[C@H]1CCN(CC2CC2)C1 591734846 352917230 /nfs/dbraw/zinc/91/72/30/352917230.db2.gz LYRHOKVGIMUBIO-NSHDSACASA-N 0 3 193.294 0.974 20 30 ACEDHN N#CCCN[C@@H]1CCN(CC2CC2)C1 591734845 352917278 /nfs/dbraw/zinc/91/72/78/352917278.db2.gz LYRHOKVGIMUBIO-LLVKDONJSA-N 0 3 193.294 0.974 20 30 ACEDHN CC[C@H](N)c1cn(CCCC#N)nn1 594650049 352919884 /nfs/dbraw/zinc/91/98/84/352919884.db2.gz PETNWSVMXJRIMQ-QMMMGPOBSA-N 0 3 193.254 0.992 20 30 ACEDHN CC(C)(N)c1cn(CCCC#N)nn1 594650855 352919958 /nfs/dbraw/zinc/91/99/58/352919958.db2.gz ZDFHBIDPOSSNDG-UHFFFAOYSA-N 0 3 193.254 0.776 20 30 ACEDHN CC[C@@H](N)c1cn(CCCC#N)nn1 594650048 352919986 /nfs/dbraw/zinc/91/99/86/352919986.db2.gz PETNWSVMXJRIMQ-MRVPVSSYSA-N 0 3 193.254 0.992 20 30 ACEDHN CC[C@@H](CC#N)NCCc1c[nH]nn1 595529449 352920353 /nfs/dbraw/zinc/92/03/53/352920353.db2.gz IQUDQMPTSFSZRE-QMMMGPOBSA-N 0 3 193.254 0.629 20 30 ACEDHN CC[C@H](CC#N)NCCc1c[nH]nn1 595529442 352920551 /nfs/dbraw/zinc/92/05/51/352920551.db2.gz IQUDQMPTSFSZRE-MRVPVSSYSA-N 0 3 193.254 0.629 20 30 ACEDHN C[C@@H](CC#N)NCC[C@H]1CCNC1=O 602872023 352924614 /nfs/dbraw/zinc/92/46/14/352924614.db2.gz ZWNBJGNSENAOKR-IUCAKERBSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@H](CC#N)NCC[C@H]1CCNC1=O 602872021 352924697 /nfs/dbraw/zinc/92/46/97/352924697.db2.gz ZWNBJGNSENAOKR-BDAKNGLRSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@H](CC#N)NCC[C@@H]1CCNC1=O 602872024 352924752 /nfs/dbraw/zinc/92/47/52/352924752.db2.gz ZWNBJGNSENAOKR-RKDXNWHRSA-N 0 3 195.266 0.404 20 30 ACEDHN C[C@@H](CC#N)NCC[C@@H]1CCNC1=O 602872022 352924883 /nfs/dbraw/zinc/92/48/83/352924883.db2.gz ZWNBJGNSENAOKR-DTWKUNHWSA-N 0 3 195.266 0.404 20 30 ACEDHN CC(C#N)C(=O)N(CCO)CC1CC1 611137890 352927595 /nfs/dbraw/zinc/92/75/95/352927595.db2.gz GXWPHFNVHQYJBQ-QMMMGPOBSA-N 0 3 196.250 0.377 20 30 ACEDHN CC(C#N)C(=O)N(CCO)CC1CC1 611137889 352927852 /nfs/dbraw/zinc/92/78/52/352927852.db2.gz GXWPHFNVHQYJBQ-MRVPVSSYSA-N 0 3 196.250 0.377 20 30 ACEDHN CC[C@H](C#N)NC(=O)[C@@H](CC)N(C)C 611148455 352927971 /nfs/dbraw/zinc/92/79/71/352927971.db2.gz PTJSUZNKWRRWMG-RKDXNWHRSA-N 0 3 197.282 0.745 20 30 ACEDHN CC[C@@H](C(=O)N[C@@H](C#N)CC)N(C)C 611148454 352927976 /nfs/dbraw/zinc/92/79/76/352927976.db2.gz PTJSUZNKWRRWMG-BDAKNGLRSA-N 0 3 197.282 0.745 20 30 ACEDHN CN(CC(N)=O)CC(C)(C)CCC#N 611253826 352929148 /nfs/dbraw/zinc/92/91/48/352929148.db2.gz BWLXRTHZDLDHCE-UHFFFAOYSA-N 0 3 197.282 0.733 20 30 ACEDHN CC#CCCN1CC[C@H](NC(C)=O)C1 643254196 352941665 /nfs/dbraw/zinc/94/16/65/352941665.db2.gz BHQBHBPYSMYUTE-NSHDSACASA-N 0 3 194.278 0.610 20 30 ACEDHN C=CCCN1CC[C@H](NC(C)=O)C1 643254197 352941303 /nfs/dbraw/zinc/94/13/03/352941303.db2.gz BMNBRBFBUGRIHI-JTQLQIEISA-N 0 3 182.267 0.773 20 30 ACEDHN C=CCCN1CC[C@@H](NC(C)=O)C1 643254198 352941335 /nfs/dbraw/zinc/94/13/35/352941335.db2.gz BMNBRBFBUGRIHI-SNVBAGLBSA-N 0 3 182.267 0.773 20 30 ACEDHN CC#CCCN1CC[C@@H](NC(C)=O)C1 643254195 352941435 /nfs/dbraw/zinc/94/14/35/352941435.db2.gz BHQBHBPYSMYUTE-LLVKDONJSA-N 0 3 194.278 0.610 20 30 ACEDHN CCN(CC#CCOC)C[C@@H](C)OC 643420706 352950924 /nfs/dbraw/zinc/95/09/24/352950924.db2.gz YDJYSCZSMYNHGM-LLVKDONJSA-N 0 3 199.294 0.993 20 30 ACEDHN CCN(CC#CCOC)C[C@H](C)OC 643420707 352951355 /nfs/dbraw/zinc/95/13/55/352951355.db2.gz YDJYSCZSMYNHGM-NSHDSACASA-N 0 3 199.294 0.993 20 30 ACEDHN CNCC(=O)Nc1cccc(C#N)c1 19428502 371627077 /nfs/dbraw/zinc/62/70/77/371627077.db2.gz JBJLVWQCGMSCAE-UHFFFAOYSA-N 0 3 189.218 0.716 20 30 ACEDHN CC(C#N)C(=O)N1CCCO[C@H](C)C1 61920818 371641255 /nfs/dbraw/zinc/64/12/55/371641255.db2.gz FXCKMNFPTMHURN-DTWKUNHWSA-N 0 3 196.250 0.783 20 30 ACEDHN CC(C#N)C(=O)N1CCCO[C@@H](C)C1 61920819 371641267 /nfs/dbraw/zinc/64/12/67/371641267.db2.gz FXCKMNFPTMHURN-IUCAKERBSA-N 0 3 196.250 0.783 20 30 ACEDHN CC(C#N)C(=O)N1CCCO[C@H](C)C1 61920820 371641386 /nfs/dbraw/zinc/64/13/86/371641386.db2.gz FXCKMNFPTMHURN-RKDXNWHRSA-N 0 3 196.250 0.783 20 30 ACEDHN C[C@H](O)CN1CCC(C#N)CC1 70663957 371643600 /nfs/dbraw/zinc/64/36/00/371643600.db2.gz MZADISUJDLXRQH-QMMMGPOBSA-N 0 3 168.240 0.603 20 30 ACEDHN C[C@@H](O)CN1CCC(C#N)CC1 70663958 371643650 /nfs/dbraw/zinc/64/36/50/371643650.db2.gz MZADISUJDLXRQH-MRVPVSSYSA-N 0 3 168.240 0.603 20 30 ACEDHN CO[C@@H]1CCCN(C(=O)C(C)C#N)C1 227770755 371721044 /nfs/dbraw/zinc/72/10/44/371721044.db2.gz NXWBUZLUKCDWMR-RKDXNWHRSA-N 0 3 196.250 0.783 20 30 ACEDHN CO[C@@H]1CCCN(C(=O)C(C)C#N)C1 227770745 371721118 /nfs/dbraw/zinc/72/11/18/371721118.db2.gz NXWBUZLUKCDWMR-DTWKUNHWSA-N 0 3 196.250 0.783 20 30 ACEDHN CC#CCN1CC[C@H](O)C[C@@H]1C 306995199 371769828 /nfs/dbraw/zinc/76/98/28/371769828.db2.gz PRGLLZAFIBFCSY-UWVGGRQHSA-N 0 3 167.252 0.855 20 30 ACEDHN C=CCN1CCC[C@H]2C(=O)NC[C@H]21 307191498 371775301 /nfs/dbraw/zinc/77/53/01/371775301.db2.gz KLLMMEDINCRBHV-RKDXNWHRSA-N 0 3 180.251 0.383 20 30 ACEDHN C[C@@H]1CCN(C)CCN1C(=O)CC#N 336490285 371807536 /nfs/dbraw/zinc/80/75/36/371807536.db2.gz UPUUJNKRCUSXRD-SECBINFHSA-N 0 3 195.266 0.453 20 30 ACEDHN C[C@@H]1[C@H](O)CCN1CCCC#N 595519518 371856201 /nfs/dbraw/zinc/85/62/01/371856201.db2.gz KWNWFJTXHOQOIT-RKDXNWHRSA-N 0 3 168.240 0.745 20 30 ACEDHN CN(CCCC#N)C[C@@H]1COCCO1 595743074 371857571 /nfs/dbraw/zinc/85/75/71/371857571.db2.gz PQBJOPGWYXFNAW-SNVBAGLBSA-N 0 3 198.266 0.637 20 30 ACEDHN CN(CCCC#N)C[C@H]1COCCO1 595743073 371857747 /nfs/dbraw/zinc/85/77/47/371857747.db2.gz PQBJOPGWYXFNAW-JTQLQIEISA-N 0 3 198.266 0.637 20 30 ACEDHN CCC#C[C@H](C)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 644715065 371900735 /nfs/dbraw/zinc/90/07/35/371900735.db2.gz KJUYYTXPZVRCSR-NNYUYHANSA-N 0 3 193.290 0.958 20 30 ACEDHN CCC#C[C@@H](C)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 644715067 371900824 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GJMLUPUDDSKKGA-PHDIDXHHSA-N 0 3 181.195 0.385 20 30 ACEDHN C#CCN[C@H]1CCN(C(=O)C(C)C)C1 1018526730 631171800 /nfs/dbraw/zinc/17/18/00/631171800.db2.gz XORDSKSYPDNVAJ-JTQLQIEISA-N 0 3 194.278 0.466 20 30 ACEDHN C#CCN[C@H]1CCN(C(=O)C2CC2)C1 1018389438 631172037 /nfs/dbraw/zinc/17/20/37/631172037.db2.gz ZHLBLWNAPOMWCV-JTQLQIEISA-N 0 3 192.262 0.220 20 30 ACEDHN C#CCN[C@H]1CCN(C(=O)CC)C1 1018377095 631172375 /nfs/dbraw/zinc/17/23/75/631172375.db2.gz NDMYNZQMZCDGJL-VIFPVBQESA-N 0 3 180.251 0.220 20 30 ACEDHN C#CCN[C@H]1CCN(C(=O)CCC)C1 1018414672 631172415 /nfs/dbraw/zinc/17/24/15/631172415.db2.gz HESLEAIYXYVSLW-JTQLQIEISA-N 0 3 194.278 0.610 20 30 ACEDHN C#CCCNCCS(=O)(=O)CC 69769280 1224175987 /nfs/dbraw/zinc/17/59/87/1224175987.db2.gz ZFXJHKFTTXSJTG-UHFFFAOYSA-N 0 3 189.280 0.034 20 30 ACEDHN C=CC[C@H](C)NC(=O)[C@H](CN)OC 227404592 1224226958 /nfs/dbraw/zinc/22/69/58/1224226958.db2.gz OVDZRRXYGGXOPJ-YUMQZZPRSA-N 0 3 186.255 0.041 20 30 ACEDHN C=CCN(C(=O)[C@H](CN)OC)C1CC1 227396935 1224227980 /nfs/dbraw/zinc/22/79/80/1224227980.db2.gz QEIVWRRIDIKPRN-VIFPVBQESA-N 0 3 198.266 0.137 20 30 ACEDHN C=CC[C@@H](C)NC(=O)[C@H](CN)OC 227404587 1224228074 /nfs/dbraw/zinc/22/80/74/1224228074.db2.gz OVDZRRXYGGXOPJ-SFYZADRCSA-N 0 3 186.255 0.041 20 30 ACEDHN CC(=Nn1cnnc1)[C@@H]1CCOC1 308147956 1224294963 /nfs/dbraw/zinc/29/49/63/1224294963.db2.gz MSXPHVUVWWYJPO-MRVPVSSYSA-N 0 3 180.211 0.539 20 30 ACEDHN CC(=Nn1cnnc1)[C@H]1CCOC1 308147957 1224295452 /nfs/dbraw/zinc/29/54/52/1224295452.db2.gz MSXPHVUVWWYJPO-QMMMGPOBSA-N 0 3 180.211 0.539 20 30 ACEDHN CCOCCC=Nn1cnnc1 308150345 1224295919 /nfs/dbraw/zinc/29/59/19/1224295919.db2.gz MLKFNRHPUBKUQW-UHFFFAOYSA-N 0 3 168.200 0.539 20 30 ACEDHN CNC(=O)CCCN[C@@H](C)CC#N 308384305 1224299189 /nfs/dbraw/zinc/29/91/89/1224299189.db2.gz WAXCWEFLYNJAMH-QMMMGPOBSA-N 0 3 183.255 0.404 20 30 ACEDHN CNC(=O)CCCN[C@H](C)CC#N 308384304 1224299487 /nfs/dbraw/zinc/29/94/87/1224299487.db2.gz WAXCWEFLYNJAMH-MRVPVSSYSA-N 0 3 183.255 0.404 20 30 ACEDHN N#Cc1ccc(C=NNC(=N)N)s1 308358447 1224299841 /nfs/dbraw/zinc/29/98/41/1224299841.db2.gz BTFWPPUDWHCTNM-UHFFFAOYSA-N 0 3 193.235 0.437 20 30 ACEDHN C[C@H](N)C(=O)NCC(C)(C)CC#N 315938445 1224301256 /nfs/dbraw/zinc/30/12/56/1224301256.db2.gz IPOUQXPFXCUXGE-ZETCQYMHSA-N 0 3 183.255 0.390 20 30 ACEDHN C=CCCN(C)C(=O)[C@@H](C)N 378935854 1224305385 /nfs/dbraw/zinc/30/53/85/1224305385.db2.gz CZRFZGCIAGSSEB-SSDOTTSWSA-N 0 3 156.229 0.368 20 30 ACEDHN C#CCNCCNC(=O)CCC 393139934 1224332239 /nfs/dbraw/zinc/33/22/39/1224332239.db2.gz XMNICUMYRXUXCD-UHFFFAOYSA-N 0 3 168.240 0.126 20 30 ACEDHN CC#CCNCCNC(=O)C(C)C 393135320 1224333129 /nfs/dbraw/zinc/33/31/29/1224333129.db2.gz ZFHLUJIOFRRCKJ-UHFFFAOYSA-N 0 3 182.267 0.372 20 30 ACEDHN CC#CCNCCNC(=O)CCC 393134978 1224333407 /nfs/dbraw/zinc/33/34/07/1224333407.db2.gz XKBRSONLNFQBTL-UHFFFAOYSA-N 0 3 182.267 0.516 20 30 ACEDHN CC#CCNCCNC(=O)CC 393130061 1224333551 /nfs/dbraw/zinc/33/35/51/1224333551.db2.gz VCRUVVLFNNWOJE-UHFFFAOYSA-N 0 3 168.240 0.126 20 30 ACEDHN C[C@H](CCO)NCC(C)(C)C#N 405181042 1224343213 /nfs/dbraw/zinc/34/32/13/1224343213.db2.gz XSLBZHRLSHAFDX-MRVPVSSYSA-N 0 3 170.256 0.897 20 30 ACEDHN C[C@@H](CCO)NCC(C)(C)C#N 405181045 1224343400 /nfs/dbraw/zinc/34/34/00/1224343400.db2.gz XSLBZHRLSHAFDX-QMMMGPOBSA-N 0 3 170.256 0.897 20 30 ACEDHN C[C@H](NCC(C)(C)C#N)[C@@H](C)O 405213802 1224343450 /nfs/dbraw/zinc/34/34/50/1224343450.db2.gz FRFPZPNYJPBSMZ-JGVFFNPUSA-N 0 3 170.256 0.895 20 30 ACEDHN C[C@@H](O)[C@@H](C)NCC(C)(C)C#N 405213800 1224343516 /nfs/dbraw/zinc/34/35/16/1224343516.db2.gz FRFPZPNYJPBSMZ-HTQZYQBOSA-N 0 3 170.256 0.895 20 30 ACEDHN C[C@H](O)[C@H](C)NCC(C)(C)C#N 405213807 1224343764 /nfs/dbraw/zinc/34/37/64/1224343764.db2.gz FRFPZPNYJPBSMZ-YUMQZZPRSA-N 0 3 170.256 0.895 20 30 ACEDHN C[C@H](O)[C@@H](C)NCC(C)(C)C#N 405213804 1224343970 /nfs/dbraw/zinc/34/39/70/1224343970.db2.gz FRFPZPNYJPBSMZ-SFYZADRCSA-N 0 3 170.256 0.895 20 30 ACEDHN N#C[C@H]1CCCN(C(=O)C2(N)CC2)C1 606266291 1224348901 /nfs/dbraw/zinc/34/89/01/1224348901.db2.gz HVDCDPQFUNODLR-MRVPVSSYSA-N 0 3 193.250 0.240 20 30 ACEDHN N#C[C@@H]1CCCN(C(=O)C2(N)CC2)C1 606266292 1224349098 /nfs/dbraw/zinc/34/90/98/1224349098.db2.gz HVDCDPQFUNODLR-QMMMGPOBSA-N 0 3 193.250 0.240 20 30 ACEDHN C#CCNCCNC(=O)C1(C)CC1 1127845886 1224367667 /nfs/dbraw/zinc/36/76/67/1224367667.db2.gz RIELGQUHSJRHFO-UHFFFAOYSA-N 0 3 180.251 0.126 20 30 ACEDHN CC#CCNCCNC(=O)C1(C)CC1 1127839220 1224368025 /nfs/dbraw/zinc/36/80/25/1224368025.db2.gz BZPWHQWWZUWANB-UHFFFAOYSA-N 0 3 194.278 0.516 20 30 ACEDHN N#CCC[C@@H](C#N)CNCCCCO 1326501456 1224433948 /nfs/dbraw/zinc/43/39/48/1224433948.db2.gz FNPCGFOLOHHOPP-JTQLQIEISA-N 0 3 195.266 0.792 20 30 ACEDHN N#CCC[C@H](C#N)CNCCCCO 1326501467 1224434165 /nfs/dbraw/zinc/43/41/65/1224434165.db2.gz FNPCGFOLOHHOPP-SNVBAGLBSA-N 0 3 195.266 0.792 20 30 ACEDHN C#CC[C@@H](CO)NCc1cc(C)[nH]n1 1330828414 1224448421 /nfs/dbraw/zinc/44/84/21/1224448421.db2.gz AKRQSYLHKMDSIL-VIFPVBQESA-N 0 3 193.250 0.192 20 30 ACEDHN C#CC[C@H](CO)NCc1cc(C)[nH]n1 1330828413 1224448600 /nfs/dbraw/zinc/44/86/00/1224448600.db2.gz AKRQSYLHKMDSIL-SECBINFHSA-N 0 3 193.250 0.192 20 30 ACEDHN N#CCn1cc(CNCC2CC2)nn1 1331211067 1224450247 /nfs/dbraw/zinc/45/02/47/1224450247.db2.gz CEDXRUOJVAUQMU-UHFFFAOYSA-N 0 3 191.238 0.301 20 30 ACEDHN C#CCOCCN(C)CCOC1CC1 1351162198 1224470171 /nfs/dbraw/zinc/47/01/71/1224470171.db2.gz SOOVKYFSALUWAY-UHFFFAOYSA-N 0 3 197.278 0.747 20 30 ACEDHN C=CCCN1CCSC[C@@H]1CO 388394781 538431614 /nfs/dbraw/zinc/43/16/14/538431614.db2.gz GWDIZBRDNAIMSK-VIFPVBQESA-N 0 3 187.308 0.972 20 30 ACEDHN C[C@@H](N)C(=O)N[C@@H](C#N)C1CCCC1 1574084821 1224491862 /nfs/dbraw/zinc/49/18/62/1224491862.db2.gz QUZXPJIPYFACLO-APPZFPTMSA-N 0 3 195.266 0.532 20 30 ACEDHN C[C@H](N)C(=O)N(C)CC(C)(C)C#N 1574086776 1224492000 /nfs/dbraw/zinc/49/20/00/1224492000.db2.gz XXPNGPOISCWKCV-ZETCQYMHSA-N 0 3 183.255 0.342 20 30 ACEDHN C[C@@H](N)C(=O)N[C@H](C#N)C1CCCC1 1574084822 1224492017 /nfs/dbraw/zinc/49/20/17/1224492017.db2.gz QUZXPJIPYFACLO-VXNVDRBHSA-N 0 3 195.266 0.532 20 30 ACEDHN N#C[C@@H]1CNCC12CCOCC2 307156628 526500814 /nfs/dbraw/zinc/50/08/14/526500814.db2.gz ODCPDFOUKAYVBX-MRVPVSSYSA-N 0 3 166.224 0.526 20 30 ACEDHN N#C[C@H]1CNCC12CCOCC2 307156629 526513906 /nfs/dbraw/zinc/51/39/06/526513906.db2.gz ODCPDFOUKAYVBX-QMMMGPOBSA-N 0 3 166.224 0.526 20 30 ACEDHN N#Cc1cc(N2CCNCC2)ccn1 61811350 526564666 /nfs/dbraw/zinc/56/46/66/526564666.db2.gz VIWUDIPXIBTLLX-UHFFFAOYSA-N 0 3 188.234 0.363 20 30 in-vitro ACEDHN N#Cc1ccc(N2CCNCC2)cn1 88613681 526644881 /nfs/dbraw/zinc/64/48/81/526644881.db2.gz QQWBSIVPIKMIJY-UHFFFAOYSA-N 0 3 188.234 0.363 20 30 in-vitro ACEDHN