@MOLECULE ZINC15672348 40 42 0 0 0 SMALL USER_CHARGES (2R)-N-ethyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide @ATOM 1 C1 -7.3183 4.1282 2.6152 C.3 1 <0> -0.1651 2 C2 -6.9201 3.5417 1.2594 C.3 1 <0> 0.1152 3 N1 -7.1362 2.0928 1.2715 N.am 1 <0> -0.7173 4 C3 -6.8525 1.3600 0.1766 C.2 1 <0> 0.4922 5 O1 -6.4183 1.9000 -0.8188 O.2 1 <0> -0.5189 6 C4 -7.0748 -0.1305 0.1890 C.3 1 <0> 0.0550 7 H1 -7.2874 -0.4651 1.2044 H 1 <0> 0.1206 8 C5 -8.2493 -0.4939 -0.7437 C.3 1 <0> -0.1267 9 C6 -7.7772 -1.8177 -1.4006 C.3 1 <0> -0.1242 10 C7 -6.2546 -1.5706 -1.5434 C.3 1 <0> 0.0401 11 N2 -5.8781 -0.8205 -0.3263 N.pl3 1 <0> -0.4075 12 C8 -4.8588 0.0840 -0.5945 C.2 1 <0> 0.2472 13 N3 -4.3996 0.5060 -1.7574 N.2 1 <0> -0.2879 14 N4 -3.3733 1.4214 -1.7961 N.2 1 <0> -0.3192 15 C9 -2.8459 1.8642 -0.6722 C.2 1 <0> 0.3112 16 S1 -3.8188 0.9875 0.5426 S.3 1 <0> 0.0408 17 N5 -1.8108 2.7765 -0.4825 N.am 1 <0> -0.5125 18 C10 -1.0826 3.4406 -1.5700 C.3 1 <0> 0.1022 19 C11 -0.3625 4.6395 -0.9140 C.3 1 <0> -0.1307 20 C12 -0.2299 4.1643 0.5515 C.3 1 <0> -0.1442 21 C13 -1.3525 3.1642 0.7202 C.2 1 <0> 0.5173 22 O2 -1.7741 2.7663 1.7856 O.2 1 <0> -0.4894 23 H2 -6.7102 3.6767 3.3991 H 1 <0> 0.0644 24 H3 -7.1575 5.2062 2.6062 H 1 <0> 0.0756 25 H4 -8.3709 3.9194 2.8063 H 1 <0> 0.0637 26 H5 -5.8674 3.7505 1.0683 H 1 <0> 0.0650 27 H6 -7.5282 3.9932 0.4755 H 1 <0> 0.0682 28 H7 -7.4835 1.6609 2.0676 H 1 <0> 0.4033 29 H8 -9.1623 -0.6526 -0.1699 H 1 <0> 0.0937 30 H9 -8.3962 0.2794 -1.4977 H 1 <0> 0.0837 31 H10 -7.9751 -2.6691 -0.7493 H 1 <0> 0.0864 32 H11 -8.2437 -1.9579 -2.3756 H 1 <0> 0.0912 33 H12 -6.0485 -0.9769 -2.4340 H 1 <0> 0.0855 34 H13 -5.7186 -2.5187 -1.5859 H 1 <0> 0.1000 35 H14 -1.7770 3.7898 -2.3342 H 1 <0> 0.0982 36 H15 -0.3550 2.7564 -2.0065 H 1 <0> 0.0913 37 H16 -0.9702 5.5421 -0.9779 H 1 <0> 0.0911 38 H17 0.6180 4.7993 -1.3624 H 1 <0> 0.1052 39 H18 -0.3588 5.0017 1.2373 H 1 <0> 0.1166 40 H19 0.7355 3.6849 0.7133 H 1 <0> 0.1188 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 am 9 3 28 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 11 1 14 6 8 1 15 8 9 1 16 8 29 1 17 8 30 1 18 9 10 1 19 9 31 1 20 9 32 1 21 10 11 1 22 10 33 1 23 10 34 1 24 11 12 1 25 12 16 1 26 12 13 2 27 13 14 1 28 14 15 2 29 15 16 1 30 15 17 1 31 17 21 am 32 17 18 1 33 18 19 1 34 18 35 1 35 18 36 1 36 19 20 1 37 19 37 1 38 19 38 1 39 20 21 1 40 20 39 1 41 20 40 1 42 21 22 2 @MOLECULE ZINC75170536 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1381 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1741 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.0849 4 N1 2.0766 0.0911 1.2937 N.pl3 1 <0> -1.1103 5 S1 2.9597 0.0272 2.6932 S.o2 1 <0> 2.6080 6 O1 4.1652 0.7170 2.3931 O.2 1 <0> -0.9437 7 O2 2.0800 0.5099 3.6994 O.2 1 <0> -0.9390 8 C4 3.2967 -1.7364 2.9516 C.3 1 <0> -0.5915 9 C5 4.1037 -1.9143 4.2118 C.ar 1 <0> -0.1012 10 C6 5.4845 -1.8898 4.1573 C.ar 1 <0> -0.1130 11 C7 6.2259 -2.0526 5.3149 C.ar 1 <0> 0.0972 12 C8 5.5841 -2.2401 6.5275 C.ar 1 <0> -0.1130 13 C9 4.2037 -2.2647 6.5819 C.ar 1 <0> -0.1196 14 C10 3.4621 -2.0965 5.4247 C.ar 1 <0> 0.1049 15 F1 2.1123 -2.1154 5.4787 F 1 <0> -0.1222 16 F2 7.5756 -2.0291 5.2616 F 1 <0> -0.1271 17 C11 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.1225 18 C12 -2.0507 -0.7660 1.2147 C.ar 1 <0> -0.1157 19 C13 -3.3476 -1.2445 1.2246 C.ar 1 <0> -0.1177 20 C14 -4.0056 -1.4822 0.0324 C.ar 1 <0> -0.1146 21 C15 -3.3670 -1.2410 -1.1697 C.ar 1 <0> -0.1195 22 C16 -2.0716 -0.7585 -1.1795 C.ar 1 <0> -0.0992 23 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5467 24 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0699 25 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0699 26 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0768 27 H4 0.1838 -0.2350 2.1361 H 1 <0> 0.0960 28 H5 0.8346 -1.5958 1.1912 H 1 <0> 0.0726 29 H6 2.4430 0.5272 0.5086 H 1 <0> 0.4248 30 H7 2.3545 -2.2766 3.0443 H 1 <0> 0.1469 31 H8 3.8576 -2.1274 2.1027 H 1 <0> 0.1528 32 H9 5.9851 -1.7439 3.2115 H 1 <0> 0.1554 33 H10 6.1625 -2.3676 7.4306 H 1 <0> 0.1543 34 H11 3.7031 -2.4113 7.5276 H 1 <0> 0.1559 35 H12 -1.5366 -0.5803 2.1462 H 1 <0> 0.1271 36 H13 -3.8465 -1.4329 2.1637 H 1 <0> 0.1254 37 H14 -5.0186 -1.8567 0.0400 H 1 <0> 0.1235 38 H15 -3.8810 -1.4271 -2.1011 H 1 <0> 0.1244 39 H16 -1.5739 -0.5665 -2.1185 H 1 <0> 0.1300 40 H17 0.7216 -1.4279 -1.2455 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 17 1 7 2 23 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 5 6 2 14 5 7 2 15 5 8 1 16 8 9 1 17 8 30 1 18 8 31 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 32 1 23 11 12 ar 24 11 16 1 25 12 13 ar 26 12 33 1 27 13 14 ar 28 13 34 1 29 14 15 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 35 1 34 19 20 ar 35 19 36 1 36 20 21 ar 37 20 37 1 38 21 22 ar 39 21 38 1 40 22 39 1 41 23 40 1 @MOLECULE ZINC72197155 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0224 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3020 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1122 4 C3 -2.3743 0.0994 0.0195 C.ar 1 <0> -0.1400 5 C4 -3.5965 -0.5465 0.0272 C.ar 1 <0> -0.0990 6 C5 -3.6519 -1.9279 0.0261 C.ar 1 <0> -0.1173 7 C6 -2.4852 -2.6694 0.0172 C.ar 1 <0> -0.1637 8 C7 -1.2569 -2.0283 0.0032 C.ar 1 <0> 0.1159 9 O2 -0.1083 -2.7563 -0.0116 O.3 1 <0> -0.2954 10 C8 -0.2420 -4.1790 -0.0180 C.3 1 <0> 0.1002 11 C9 1.1255 -4.8120 -0.0344 C.ar 1 <0> -0.0855 12 C10 2.2558 -4.0161 -0.0350 C.ar 1 <0> -0.0841 13 C11 3.5101 -4.5965 -0.0500 C.ar 1 <0> -0.1129 14 C12 3.6352 -5.9734 -0.0644 C.ar 1 <0> -0.1040 15 C13 2.5061 -6.7701 -0.0637 C.ar 1 <0> -0.1081 16 C14 1.2501 -6.1897 -0.0430 C.ar 1 <0> -0.0302 17 Cl1 -0.1688 -7.1899 -0.0354 Cl 1 <0> -0.0664 18 C15 -4.8714 0.2570 0.0374 C.3 1 <0> -0.0021 19 H1 -4.6614 1.2672 0.3888 H 1 <0> 0.1397 20 C16 -5.4378 0.3182 -1.3578 C.2 1 <0> 0.4959 21 O3 -6.4627 -0.2850 -1.6266 O.co2 1 <0> -0.6689 22 O4 -4.8711 0.9707 -2.2177 O.co2 1 <0> -0.6276 23 N1 -5.8450 -0.3807 0.9336 N.4 1 <0> -0.6109 24 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1047 25 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0616 26 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0557 27 H5 -2.3338 1.1787 0.0211 H 1 <0> 0.1446 28 H6 -4.6086 -2.4288 0.0325 H 1 <0> 0.1263 29 H7 -2.5312 -3.7485 0.0167 H 1 <0> 0.1425 30 H8 -0.7791 -4.4975 0.8754 H 1 <0> 0.0817 31 H9 -0.7960 -4.4879 -0.9044 H 1 <0> 0.0831 32 H10 2.1587 -2.9405 -0.0242 H 1 <0> 0.1440 33 H11 4.3928 -3.9743 -0.0509 H 1 <0> 0.1329 34 H12 4.6156 -6.4263 -0.0764 H 1 <0> 0.1349 35 H13 2.6039 -7.8456 -0.0752 H 1 <0> 0.1374 36 H14 -6.0394 -1.3159 0.6083 H 1 <0> 0.4302 37 H15 -5.4658 -0.4217 1.8678 H 1 <0> 0.4175 38 H16 -6.6986 0.1572 0.9405 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 18 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 29 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 30 1 20 10 31 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 32 1 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 35 1 31 16 17 1 32 18 19 1 33 18 20 1 34 18 23 1 35 20 21 2 36 20 22 1 37 23 36 1 38 23 37 1 39 23 38 1 @MOLECULE ZINC16651389 30 31 0 0 0 SMALL USER_CHARGES 2-[(5-carbamoyl-3-thienyl)sulfonylamino]benzoic acid @ATOM 1 C1 -3.6433 3.0067 0.0222 C.ar 1 <0> -0.1546 2 C2 -2.5901 3.4590 -0.7575 C.ar 1 <0> -0.0895 3 C3 -1.3845 2.7884 -0.7606 C.ar 1 <0> -0.1967 4 C4 -1.2218 1.6453 0.0125 C.ar 1 <0> 0.1813 5 C5 -2.2864 1.1844 0.8033 C.ar 1 <0> -0.1374 6 C6 -3.4998 1.8787 0.7992 C.ar 1 <0> -0.0561 7 C7 -2.1258 -0.0224 1.6323 C.2 1 <0> 0.4954 8 O1 -1.0691 -0.6227 1.6332 O.co2 1 <0> -0.6302 9 N1 -0.0111 0.9658 0.0074 N.pl3 1 <0> -1.0238 10 S1 1.4103 1.8076 -0.1084 S.o2 1 <0> 2.7036 11 O2 2.4575 0.8597 0.0468 O.2 1 <0> -0.9546 12 O3 1.2983 2.6379 -1.2562 O.2 1 <0> -0.9536 13 C8 1.4939 2.8830 1.2848 C.2 1 <0> -0.7244 14 C9 0.9804 4.1539 1.2128 C.2 1 <0> 0.0090 15 C10 1.0789 4.9399 2.3502 C.2 1 <0> -0.2601 16 S2 1.9131 3.8425 3.4828 S.3 1 <0> 0.1958 17 C11 2.0725 2.4658 2.4414 C.2 1 <0> -0.0568 18 C12 0.6218 6.3160 2.5648 C.2 1 <0> 0.6147 19 O4 0.0646 6.9192 1.6666 O.2 1 <0> -0.5227 20 N2 0.8187 6.9134 3.7568 N.am 1 <0> -0.8490 21 H1 -4.5813 3.5420 0.0206 H 1 <0> 0.1187 22 H2 -2.7128 4.3447 -1.3633 H 1 <0> 0.1226 23 H3 -0.5676 3.1501 -1.3675 H 1 <0> 0.1553 24 H4 -4.3237 1.5311 1.4049 H 1 <0> 0.1336 25 H5 0.0021 -0.0022 0.0676 H 1 <0> 0.4410 26 H6 0.5165 4.5240 0.3105 H 1 <0> 0.1638 27 H7 2.5227 1.5085 2.6591 H 1 <0> 0.2123 28 H8 1.2628 6.4327 4.4728 H 1 <0> 0.4004 29 H9 0.5162 7.8240 3.8988 H 1 <0> 0.4100 30 O5 -3.1506 -0.4610 2.3897 O.co2 1 <0> -0.7478 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 30 1 15 9 10 1 16 9 25 1 17 10 11 2 18 10 12 2 19 10 13 1 20 13 17 2 21 13 14 1 22 14 15 2 23 14 26 1 24 15 16 1 25 15 18 1 26 16 17 1 27 17 27 1 28 18 19 2 29 18 20 am 30 20 28 1 31 20 29 1 @MOLECULE ZINC21013194 28 29 0 0 0 SMALL USER_CHARGES 5-fluoro-2-[(5-methyl-2-thienyl)sulfonylamino]benzoic acid @ATOM 1 C1 -1.0641 0.2694 6.4245 C.3 1 <0> -0.0641 2 C2 -1.6873 0.1177 5.0608 C.2 1 <0> -0.1662 3 C3 -2.9960 0.1623 4.7106 C.2 1 <0> -0.1746 4 C4 -3.3405 -0.0045 3.3824 C.2 1 <0> -0.0605 5 C5 -2.3595 -0.2078 2.4694 C.2 1 <0> -0.6688 6 S1 -0.8939 -0.1742 3.4884 S.3 1 <0> 0.1183 7 S2 -2.4958 -0.4501 0.7295 S.o2 1 <0> 2.5742 8 O1 -3.8050 -0.9481 0.4902 O.2 1 <0> -0.9922 9 O2 -1.3282 -1.1513 0.3243 O.2 1 <0> -1.0468 10 N1 -2.4208 1.0441 0.0196 N.2 1 <0> -0.9732 11 C6 -1.2928 1.8378 0.1889 C.ar 1 <0> 0.2501 12 C7 -0.0331 1.2556 0.2535 C.ar 1 <0> -0.2332 13 C8 1.0865 2.0452 0.4163 C.ar 1 <0> -0.1187 14 C9 0.9647 3.4238 0.5215 C.ar 1 <0> -0.0172 15 C10 -0.2780 4.0191 0.4648 C.ar 1 <0> -0.0873 16 C11 -1.4213 3.2312 0.3006 C.ar 1 <0> -0.1353 17 C12 -2.7519 3.8598 0.2388 C.2 1 <0> 0.4943 18 O3 -3.7431 3.1715 0.0960 O.co2 1 <0> -0.5861 19 O4 -2.8700 5.1985 0.3406 O.co2 1 <0> -0.8018 20 F1 2.0687 4.1861 0.6807 F 1 <0> -0.1722 21 H1 -1.8534 0.4400 7.1714 H 1 <0> 0.0735 22 H2 -0.3735 1.1255 6.4188 H 1 <0> 0.0745 23 H3 -0.5106 -0.6466 6.6786 H 1 <0> 0.0704 24 H4 -3.7581 0.3261 5.4581 H 1 <0> 0.1259 25 H5 -4.3758 0.0270 3.0766 H 1 <0> 0.1386 26 H6 0.0704 0.1837 0.1717 H 1 <0> 0.1484 27 H7 2.0638 1.5877 0.4617 H 1 <0> 0.1058 28 H8 -0.3679 5.0923 0.5468 H 1 <0> 0.1241 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 2 10 4 25 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 26 1 21 13 14 ar 22 13 27 1 23 14 15 ar 24 14 20 1 25 15 16 ar 26 15 28 1 27 16 17 1 28 17 18 2 29 17 19 1 @MOLECULE ZINC21013194 29 30 0 0 0 SMALL USER_CHARGES 5-fluoro-2-[(5-methyl-2-thienyl)sulfonylamino]benzoic acid @ATOM 1 C1 -1.0641 0.2694 6.4245 C.3 1 <0> -0.0803 2 C2 -1.6873 0.1177 5.0608 C.2 1 <0> -0.1105 3 C3 -2.9960 0.1623 4.7106 C.2 1 <0> -0.1954 4 C4 -3.3405 -0.0045 3.3824 C.2 1 <0> 0.0031 5 C5 -2.3595 -0.2078 2.4694 C.2 1 <0> -0.7568 6 S1 -0.8939 -0.1742 3.4884 S.3 1 <0> 0.1603 7 S2 -2.4958 -0.4501 0.7295 S.o2 1 <0> 2.7252 8 O1 -3.8050 -0.9481 0.4902 O.2 1 <0> -0.9508 9 O2 -1.3282 -1.1513 0.3243 O.2 1 <0> -0.9569 10 N1 -2.4208 1.0441 0.0196 N.pl3 1 <0> -1.0375 11 C6 -1.2928 1.8378 0.1889 C.ar 1 <0> 0.1848 12 C7 -0.0331 1.2556 0.2535 C.ar 1 <0> -0.1710 13 C8 1.0865 2.0452 0.4163 C.ar 1 <0> -0.1202 14 C9 0.9647 3.4238 0.5215 C.ar 1 <0> 0.0569 15 C10 -0.2780 4.0191 0.4648 C.ar 1 <0> -0.0869 16 C11 -1.4213 3.2312 0.3006 C.ar 1 <0> -0.1115 17 C12 -2.7519 3.8598 0.2388 C.2 1 <0> 0.4987 18 O3 -3.7431 3.1715 0.0960 O.co2 1 <0> -0.6213 19 O4 -2.8700 5.1985 0.3406 O.co2 1 <0> -0.7409 20 F1 2.0687 4.1861 0.6807 F 1 <0> -0.1477 21 H1 -1.8534 0.4400 7.1714 H 1 <0> 0.0853 22 H2 -0.3735 1.1255 6.4188 H 1 <0> 0.0851 23 H3 -0.5106 -0.6466 6.6786 H 1 <0> 0.0831 24 H4 -3.7581 0.3261 5.4581 H 1 <0> 0.1415 25 H5 -4.3758 0.0270 3.0766 H 1 <0> 0.1482 26 H6 0.0704 0.1837 0.1717 H 1 <0> 0.1637 27 H7 2.0638 1.5877 0.4617 H 1 <0> 0.1348 28 H8 -0.3679 5.0923 0.5468 H 1 <0> 0.1463 29 H9 -3.2638 1.4083 -0.5859 H 1 <0> 0.4707 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 2 10 4 25 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 11 1 17 10 29 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 26 1 22 13 14 ar 23 13 27 1 24 14 15 ar 25 14 20 1 26 15 16 ar 27 15 28 1 28 16 17 1 29 17 18 2 30 17 19 1 @MOLECULE ZINC25334031 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1028 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1215 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0817 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1232 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0970 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1230 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1639 8 N1 4.1518 -0.9524 1.3379 N.pl3 1 <0> -0.3550 9 C8 4.4745 -2.1448 1.8779 C.2 1 <0> 0.0964 10 C9 4.8271 -1.9087 3.1763 C.2 1 <0> -0.1067 11 N2 4.7177 -0.5905 3.4140 N.2 1 <0> -0.2072 12 N3 4.3249 0.0086 2.3441 N.2 1 <0> -0.0516 13 C10 5.2551 -2.9285 4.1526 C.2 1 <0> 0.6087 14 O1 5.3166 -4.0974 3.8234 O.2 1 <0> -0.5364 15 N4 5.5780 -2.5645 5.4095 N.am 1 <0> -0.7133 16 C11 6.0031 -3.5771 6.3791 C.3 1 <0> 0.1623 17 C12 6.3039 -2.9142 7.6986 C.ar 1 <0> -0.1178 18 C13 7.5805 -2.4503 7.9630 C.ar 1 <0> -0.0700 19 C14 7.8649 -1.8401 9.1715 C.ar 1 <0> -0.1270 20 C15 6.8759 -1.6908 10.1220 C.ar 1 <0> -0.0766 21 C16 5.5863 -2.1565 9.8617 C.ar 1 <0> -0.1410 22 C17 5.3047 -2.7661 8.6379 C.ar 1 <0> -0.0376 23 C18 4.5218 -2.0003 10.8758 C.2 1 <0> 0.5627 24 O2 3.3995 -2.4068 10.6463 O.2 1 <0> -0.5365 25 N5 4.7958 -1.4071 12.0545 N.am 1 <0> -0.8504 26 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1261 27 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1276 28 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1271 29 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1233 30 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1265 31 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.1161 32 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.1097 33 H8 4.4575 -3.1028 1.3795 H 1 <0> 0.2055 34 H9 5.5290 -1.6320 5.6721 H 1 <0> 0.4108 35 H10 5.2063 -4.3087 6.5133 H 1 <0> 0.0834 36 H11 6.8986 -4.0785 6.0118 H 1 <0> 0.0839 37 H12 8.3584 -2.5653 7.2226 H 1 <0> 0.1320 38 H13 8.8633 -1.4802 9.3717 H 1 <0> 0.1339 39 H14 7.0993 -1.2150 11.0654 H 1 <0> 0.1287 40 H15 4.3077 -3.1246 8.4286 H 1 <0> 0.1396 41 H16 5.6914 -1.0826 12.2376 H 1 <0> 0.4011 42 H17 4.0973 -1.3046 12.7198 H 1 <0> 0.4071 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 12 1 17 8 9 1 18 9 10 2 19 9 33 1 20 10 11 1 21 10 13 1 22 11 12 2 23 13 14 2 24 13 15 am 25 15 16 1 26 15 34 1 27 16 17 1 28 16 35 1 29 16 36 1 30 17 22 ar 31 17 18 ar 32 18 19 ar 33 18 37 1 34 19 20 ar 35 19 38 1 36 20 21 ar 37 20 39 1 38 21 22 ar 39 21 23 1 40 22 40 1 41 23 24 2 42 23 25 am 43 25 41 1 44 25 42 1 @MOLECULE ZINC32995476 42 43 0 0 0 SMALL USER_CHARGES methyl 5-[(2-ethoxyphenyl)carbamoyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate @ATOM 1 C1 7.1799 -0.1927 -0.0752 C.3 1 <0> -0.1544 2 C2 7.3330 1.3242 0.0542 C.3 1 <0> 0.0552 3 O1 6.0408 1.9343 0.0622 O.3 1 <0> -0.3178 4 C3 5.9985 3.2890 0.1719 C.ar 1 <0> 0.0968 5 C4 7.1745 4.0149 0.2692 C.ar 1 <0> -0.1888 6 C5 7.1299 5.3923 0.3803 C.ar 1 <0> -0.1044 7 C6 5.9134 6.0495 0.3942 C.ar 1 <0> -0.1340 8 C7 4.7359 5.3333 0.2928 C.ar 1 <0> -0.1061 9 C8 4.7725 3.9505 0.1863 C.ar 1 <0> 0.1303 10 N1 3.5803 3.2219 0.0878 N.am 1 <0> -0.6635 11 C9 2.4570 3.8239 -0.3506 C.2 1 <0> 0.5801 12 O2 2.4998 4.9698 -0.7569 O.2 1 <0> -0.5320 13 C10 1.1788 3.0952 -0.3377 C.2 1 <0> -0.2820 14 C11 0.0389 3.6504 -0.9060 C.2 1 <0> 0.0997 15 C12 -1.1626 2.9152 -0.8691 C.2 1 <0> -0.2577 16 C13 -1.1948 1.6642 -0.2816 C.2 1 <0> 0.2871 17 N2 -0.1009 1.1207 0.2752 N.am 1 <0> -0.6011 18 H1 -0.1581 0.1272 0.7438 H 1 <0> 0.4588 19 C14 1.0795 1.7683 0.2750 C.2 1 <0> 0.5423 20 O3 2.0603 1.2532 0.7815 O.2 1 <0> -0.5183 21 C15 -2.4905 0.8948 -0.2602 C.3 1 <0> -0.1345 22 C16 -2.3876 3.4794 -1.4637 C.2 1 <0> 0.5269 23 O4 -3.4248 2.8470 -1.4330 O.2 1 <0> -0.5086 24 O5 -2.3575 4.6965 -2.0412 O.3 1 <0> -0.3513 25 C17 -3.6010 5.1891 -2.6062 C.3 1 <0> 0.0349 26 H2 8.1746 -0.6624 -0.0814 H 1 <0> 0.0794 27 H3 6.6566 -0.4297 -1.0133 H 1 <0> 0.0661 28 H4 6.5984 -0.5765 0.7760 H 1 <0> 0.0673 29 H5 7.8563 1.5612 0.9923 H 1 <0> 0.0626 30 H6 7.9145 1.7080 -0.7970 H 1 <0> 0.0623 31 H7 8.1263 3.5048 0.2580 H 1 <0> 0.1296 32 H8 8.0477 5.9564 0.4560 H 1 <0> 0.1243 33 H9 5.8835 7.1257 0.4804 H 1 <0> 0.1263 34 H10 3.7873 5.8495 0.2997 H 1 <0> 0.1555 35 H11 3.5609 2.1584 0.3683 H 1 <0> 0.4512 36 H12 0.0732 4.6264 -1.3672 H 1 <0> 0.1663 37 H13 -2.3348 -0.0716 0.2417 H 1 <0> 0.0786 38 H14 -2.8311 0.7216 -1.2917 H 1 <0> 0.1156 39 H15 -3.2512 1.4728 0.2850 H 1 <0> 0.1160 40 H16 -3.4363 6.1855 -3.0421 H 1 <0> 0.1074 41 H17 -4.3621 5.2562 -1.8148 H 1 <0> 0.0672 42 H18 -3.9466 4.4987 -3.3897 H 1 <0> 0.0671 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 29 1 7 2 30 1 8 3 4 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 32 1 15 7 8 ar 16 7 33 1 17 8 9 ar 18 8 34 1 19 9 10 1 20 10 11 am 21 10 35 1 22 11 12 2 23 11 13 1 24 13 19 1 25 13 14 2 26 14 15 1 27 14 36 1 28 15 16 2 29 15 22 1 30 16 17 1 31 16 21 1 32 17 18 1 33 17 19 am 34 19 20 2 35 21 37 1 36 21 38 1 37 21 39 1 38 22 23 2 39 22 24 1 40 24 25 1 41 25 40 1 42 25 41 1 43 25 42 1