key stringlengths 17 250 | mol_id stringlengths 7 13 | en_id stringclasses 5
values | n_conformers int64 1 20 | offset int64 0 52.4k | mol_blocks listlengths 1 20 |
|---|---|---|---|---|---|
CHEMBL1572::en0_A3:S;A5:R;A7:S;A9:R;A16:S;A18:S;A20:S;A22:S;A25:S;A28:R;A31:S | CHEMBL1572 | 0 | 2 | 7,547 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -3.0181 2.7660 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2550 1.4963 -1.9514 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8006 1.6949 -2.2512 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0447 0.5683 -1.6904 C ... |
CHEMBL1592::en3_A5:R;A15:S;A28:R | CHEMBL1592 | 3 | 8 | 7,549 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 5.2568 -3.8571 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8571 -4.1539 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3117 -2.6332 -0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1092 -2.5578 0.0749 C ... |
CHEMBL15891::en2_A1:S;A2:R;A4:S;A6:S;A8:R;A10:R | CHEMBL15891 | 2 | 1 | 7,557 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 1.9031 1.1146 -1.0099 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3581 -0.2577 0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.3964 0.6513 1.2051 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3117 1.8826 2.1401 Cl... |
CHEMBL1592::en1_A5:R;A15:R;A28:R | CHEMBL1592 | 1 | 6 | 7,558 | [
"\n RDKit 3D\n\n 62 64 0 0 0 0 0 0 0 0999 V2000\n 0.9898 3.0197 -1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1567 2.2987 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1976 1.4073 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2911 0.1640 -0.8904 C ... |
CHEMBL1587228::en2_A1:R;A3:S;A4:S;A6:S;A15:S;A17:S;A19:R;A22:S;A24:S | CHEMBL1587228 | 2 | 1 | 7,564 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.5780 -1.4193 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2769 -1.2690 -0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.9289 -1.6598 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8550 -0.5221 -0.2023 C ... |
CHEMBL1587228::en4_A1:R;A3:R;A4:R;A6:S;A15:S;A17:S;A19:R;A22:S;A24:S | CHEMBL1587228 | 4 | 1 | 7,565 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 1.9526 -0.4037 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4959 -1.1030 -0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.6095 -1.8996 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6582 -1.1293 1.0662 C ... |
CHEMBL1591::en4_A3:S;A12:R;A27:S;A29:R;A31:R | CHEMBL1591 | 4 | 1 | 7,566 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n -3.1974 -2.3949 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8115 -2.4126 0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6401 -3.0174 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5524 -0.8611 0.9652 C ... |
CHEMBL1593566::en1_A3:S;A7:S;A23:R | CHEMBL1593566 | 1 | 5 | 7,567 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n 4.6935 1.6522 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6598 0.7499 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5437 1.5808 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4225 0.3897 0.5100 C ... |
CHEMBL1590076::en1_A4:R;A14:R;A16:S;A17:R;A21:S;A29:R | CHEMBL1590076 | 1 | 2 | 7,572 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.9938 0.1425 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4169 0.8663 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0909 2.4104 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3423 3.2652 1.1946 C ... |
CHEMBL1599::en3_A13:R;A25:R | CHEMBL1599 | 3 | 3 | 7,574 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 6.1474 0.0916 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2157 -1.1356 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0594 -1.3266 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6291 -1.3644 -2.1103 O ... |
CHEMBL1593566::en3_A3:S;A7:R;A23:R | CHEMBL1593566 | 3 | 5 | 7,577 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -3.9896 1.9172 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4415 0.5225 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8075 0.9698 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4038 -0.1493 -1.4550 C ... |
CHEMBL15891::en1_A1:R;A2:S;A4:S;A6:S;A8:R;A10:R | CHEMBL15891 | 1 | 1 | 7,582 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -1.7836 2.6379 0.4128 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8114 1.0199 -0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.6354 1.2449 0.4566 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5636 2.7073 -0.0157 Cl... |
CHEMBL1593566::en4_A3:R;A7:S;A23:S | CHEMBL1593566 | 4 | 4 | 7,583 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -4.5089 -1.9119 1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7541 -1.1192 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5434 -1.4907 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6096 0.1064 0.2221 C ... |
CHEMBL15891::en0_A1:S;A2:S;A4:S;A6:S;A8:S;A10:S | CHEMBL15891 | 0 | 1 | 7,587 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 0.3646 1.6506 1.7885 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3442 1.1898 0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0568 1.0976 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1928 1.7565 0.7261 Cl... |
CHEMBL159660::en0_A2:S;A6:S | CHEMBL159660 | 0 | 2 | 7,588 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -1.4393 -1.9259 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4532 -0.9106 2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7544 0.5661 1.8500 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0063 0.9209 2.1033 O ... |
CHEMBL1590076::en4_A4:S;A14:R;A16:R;A17:R;A21:S;A29:R | CHEMBL1590076 | 4 | 3 | 7,590 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -6.3243 -1.8391 -3.7828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4090 -0.9919 -2.8766 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5378 0.1732 -3.0417 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1174 0.4561 -1.7061 C ... |
CHEMBL1582::en2_A1:R;A3:S;A5:R;A8:R;A9:S;A12:S;A14:R;A18:S | CHEMBL1582 | 2 | 1 | 7,593 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -4.8472 -1.9795 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0115 -0.8537 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.4684 -0.8852 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5228 0.3526 -0.4446 C ... |
CHEMBL159660::en3_A2:R;A6:R | CHEMBL159660 | 3 | 2 | 7,594 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -0.4800 -2.9456 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8217 -2.4399 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5609 -0.7060 -1.1427 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4783 -0.1439 -1.9513 O ... |
CHEMBL1595::en0_A9:S;A10:R;A14:S;A15:S;A21:R | CHEMBL1595 | 0 | 1 | 7,596 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 5.1356 -0.6027 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1032 -0.2617 -0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8927 -0.4914 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7179 -1.6101 1.0625 C ... |
CHEMBL1551::en1_A1:S;A7:S;A10:R;A11:R;A12:R;A15:S;A17:R;A21:S;A23:R;A26:R | CHEMBL1551 | 1 | 2 | 7,597 | [
"\n RDKit 3D\n\n 68 71 0 0 0 0 0 0 0 0999 V2000\n 3.8424 0.1319 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3363 -1.0525 -0.7643 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.4602 -1.8103 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6972 -1.2022 0.4745 C ... |
CHEMBL1595::en1_A9:R;A10:R;A14:S;A15:S;A21:R | CHEMBL1595 | 1 | 1 | 7,599 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 5.1463 -1.1044 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1099 -0.5494 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9017 -0.7751 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7105 -2.0278 0.6764 C ... |
CHEMBL1587228::en1_A1:S;A3:R;A4:S;A6:S;A15:S;A17:S;A19:R;A22:S;A24:S | CHEMBL1587228 | 1 | 1 | 7,600 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -3.8742 -2.4447 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5628 -1.7588 0.2827 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5758 -2.0917 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5566 -0.9564 -1.1192 C ... |
CHEMBL1582::en4_A1:R;A3:R;A5:S;A8:R;A9:S;A12:S;A14:R;A18:S | CHEMBL1582 | 4 | 1 | 7,601 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.2381 1.8998 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5192 0.6013 -0.8097 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0531 0.7989 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7828 -0.2598 0.6681 C ... |
CHEMBL1599::en0_A13:S;A25:S | CHEMBL1599 | 0 | 3 | 7,602 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 6.7744 1.6621 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2436 0.1601 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6360 -0.3159 1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3250 0.0302 -0.2907 O ... |
CHEMBL1595::en3_A9:R;A10:S;A14:S;A15:S;A21:R | CHEMBL1595 | 3 | 1 | 7,605 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 5.0864 -1.2229 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0985 -0.5214 -0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8758 -0.8049 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6219 -2.2034 -0.4979 C ... |
CHEMBL1599::en2_A13:S;A25:R | CHEMBL1599 | 2 | 4 | 7,606 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -6.5886 1.2239 2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8381 0.8684 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3420 1.9654 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7145 -0.2507 0.6420 O ... |
CHEMBL1605::en1_A13:S;A24:R | CHEMBL1605 | 1 | 3 | 7,610 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 6.0157 -1.6660 2.0298 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8286 -2.0368 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2016 -0.9833 0.9900 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0417 -1.4930 0.6461 C ... |
CHEMBL1595::en4_A9:S;A10:R;A14:R;A15:S;A21:R | CHEMBL1595 | 4 | 1 | 7,613 | [
"\n RDKit 3D\n\n 45 49 0 0 0 0 0 0 0 0999 V2000\n 5.3734 -0.3837 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2724 0.0692 -0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1196 -0.3839 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0633 -1.7377 0.4001 C ... |
CHEMBL1593566::en2_A3:R;A7:R;A23:R | CHEMBL1593566 | 2 | 4 | 7,614 | [
"\n RDKit 3D\n\n 47 49 0 0 0 0 0 0 0 0999 V2000\n -5.2109 0.3632 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6941 -0.1763 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4947 -1.0532 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0923 0.0954 -0.7163 C ... |
CHEMBL1599::en1_A13:R;A25:S | CHEMBL1599 | 1 | 5 | 7,618 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 6.4839 -1.2623 -1.6978 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0646 -0.4639 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4042 0.9140 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3255 -0.8624 0.2580 O ... |
CHEMBL159660::en1_A2:R;A6:S | CHEMBL159660 | 1 | 2 | 7,623 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -2.4420 -0.4676 3.9235 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2142 -0.4475 3.0374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7342 -0.2512 1.5944 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.6321 0.7046 1.4247 O ... |
CHEMBL159660::en2_A2:S;A6:R | CHEMBL159660 | 2 | 2 | 7,625 | [
"\n RDKit 3D\n\n 52 53 0 0 0 0 0 0 0 0999 V2000\n -0.7552 4.1487 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6858 2.5507 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7233 1.7004 -0.4081 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.8088 1.8493 -1.1758 O ... |
CHEMBL1572::en3_A3:S;A5:S;A7:S;A9:S;A16:R;A18:R;A20:S;A22:S;A25:R;A28:S;A31:R | CHEMBL1572 | 3 | 1 | 7,627 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 1.1641 5.4992 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7014 4.5178 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6227 3.3073 0.4979 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 2.6930 0.6549 C ... |
CHEMBL1609891::en3_A4:R;A9:R | CHEMBL1609891 | 3 | 3 | 7,628 | [
"\n RDKit 3D\n\n 32 31 0 0 0 0 0 0 0 0999 V2000\n 3.3047 0.6172 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9367 -0.1198 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9052 0.9946 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4191 0.3636 -1.6396 C ... |
CHEMBL1604::en1_A9:R;A13:R;A21:S | CHEMBL1604 | 1 | 2 | 7,631 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -6.4236 0.2479 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8635 -0.1337 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9157 0.8144 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0834 1.9642 1.1512 C ... |
CHEMBL1604::en0_A9:S;A13:R;A21:S | CHEMBL1604 | 0 | 2 | 7,633 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -5.0142 1.5938 2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9133 0.8279 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8619 -0.2636 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7086 -1.3271 1.6166 C ... |
CHEMBL1605::en0_A13:R;A24:R | CHEMBL1605 | 0 | 3 | 7,635 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -3.3182 -3.6256 1.9338 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6841 -2.6569 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7567 -1.9624 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0793 -0.7691 0.3113 C ... |
CHEMBL1604::en2_A9:S;A13:S;A21:S | CHEMBL1604 | 2 | 2 | 7,638 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -5.1993 1.9312 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9994 0.8025 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0736 -0.3250 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2306 -1.1662 -0.2689 C ... |
CHEMBL1604::en3_A9:R;A13:S;A21:S | CHEMBL1604 | 3 | 2 | 7,640 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -6.3070 1.0488 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8006 0.4289 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7093 1.3110 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6571 2.5208 -1.1865 C ... |
CHEMBL1604::en4_A9:S;A13:R;A21:R | CHEMBL1604 | 4 | 2 | 7,642 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -5.9465 1.3631 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5382 0.9461 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0019 -0.0506 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5575 -1.3983 0.5539 C ... |
CHEMBL1609891::en0_A4:S;A9:S | CHEMBL1609891 | 0 | 1 | 7,644 | [
"\n RDKit 3D\n\n 32 31 0 0 0 0 0 0 0 0999 V2000\n 4.3157 -0.5406 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1408 -0.0097 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7585 -0.0281 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7491 0.4791 -0.3005 C ... |
CHEMBL1596::en1_A4:S;A5:R;A9:R;A31:R | CHEMBL1596 | 1 | 3 | 7,645 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -7.0273 0.8528 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2945 -0.5303 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2183 -0.9303 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6708 0.2766 2.1312 S ... |
CHEMBL1605::en2_A13:R;A24:S | CHEMBL1605 | 2 | 3 | 7,648 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -6.6323 -1.8778 1.3715 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2754 -2.1806 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3965 -1.0024 0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0768 -1.4450 0.5415 C ... |
CHEMBL1605::en3_A13:S;A24:S | CHEMBL1605 | 3 | 3 | 7,651 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n -6.7865 0.2877 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3880 -0.0077 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4248 -0.1352 -0.7705 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0989 -0.1166 -1.3585 C ... |
CHEMBL1609891::en2_A4:S;A9:R | CHEMBL1609891 | 2 | 2 | 7,654 | [
"\n RDKit 3D\n\n 32 31 0 0 0 0 0 0 0 0999 V2000\n -4.5504 -0.5378 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4965 0.2390 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0064 0.1736 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6293 0.3251 -0.6769 C ... |
CHEMBL1609891::en1_A4:R;A9:S | CHEMBL1609891 | 1 | 3 | 7,656 | [
"\n RDKit 3D\n\n 32 31 0 0 0 0 0 0 0 0999 V2000\n -4.7812 -0.3308 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4913 0.1106 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9748 -0.5189 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6942 0.0559 -1.2916 C ... |
CHEMBL1596::en0_A4:R;A5:R;A9:R;A31:R | CHEMBL1596 | 0 | 4 | 7,659 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -6.0599 -2.2252 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1205 -1.2659 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6045 -0.1909 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5176 -1.7649 -0.7797 S ... |
CHEMBL1605::en4_A13:R;A24:R | CHEMBL1605 | 4 | 3 | 7,663 | [
"\n RDKit 3D\n\n 41 43 0 0 0 0 0 0 0 0999 V2000\n 0.7733 -3.8700 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7409 -3.0499 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4630 -1.5890 -0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6098 -0.7931 0.0493 C ... |
CHEMBL1572::en1_A3:R;A5:R;A7:R;A9:R;A16:S;A18:R;A20:S;A22:R;A25:S;A28:S;A31:R | CHEMBL1572 | 1 | 3 | 7,666 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -3.4487 3.5808 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8480 3.2550 2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4404 2.0707 2.2671 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0522 1.7269 2.0540 C ... |
CHEMBL160293::en0_A12:S;A14:S;A27:R | CHEMBL160293 | 0 | 1 | 7,669 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -7.0562 0.8519 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4280 -0.7467 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3928 -1.3511 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0357 -0.4939 0.5478 N ... |
CHEMBL1601::en1_A19:S;A20:R;A24:R | CHEMBL1601 | 1 | 5 | 7,670 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.3713 3.4381 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2840 2.3809 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6239 2.8330 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0469 1.1150 -0.0416 C ... |
CHEMBL15891::en4_A1:S;A2:S;A4:R;A6:R;A8:S;A10:S | CHEMBL15891 | 4 | 1 | 7,675 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n -2.2526 -1.8828 1.3189 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1543 -1.0766 0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.2009 0.5985 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.3888 0.7194 2.4053 Cl... |
CHEMBL1596::en2_A4:R;A5:S;A9:R;A31:R | CHEMBL1596 | 2 | 5 | 7,676 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -6.0288 3.0801 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4878 1.6785 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4997 0.7850 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7936 1.1896 -1.9599 S ... |
CHEMBL160293::en3_A12:R;A14:R;A27:R | CHEMBL160293 | 3 | 2 | 7,681 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -6.8635 0.9177 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6119 0.5518 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9570 2.0428 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1574 0.3075 0.0834 N ... |
CHEMBL160293::en4_A12:S;A14:S;A27:S | CHEMBL160293 | 4 | 2 | 7,683 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -7.9180 0.1105 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0039 -0.1023 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1455 1.4054 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4956 -0.1778 -0.2519 N ... |
CHEMBL1614641::en1_A1:R | CHEMBL1614641 | 1 | 1 | 7,685 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n 4.4720 -1.5377 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8084 -0.5743 0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.3851 0.9853 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8859 1.2259 -0.8611 O ... |
CHEMBL1601::en4_A19:R;A20:R;A24:S | CHEMBL1601 | 4 | 4 | 7,686 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 3.0627 0.2073 2.4324 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0487 -0.4829 2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3595 -0.2325 3.7386 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4721 -1.0323 1.5299 C ... |
CHEMBL1590076::en2_A4:S;A14:S;A16:S;A17:R;A21:S;A29:R | CHEMBL1590076 | 2 | 2 | 7,690 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n 5.8843 -2.9648 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2946 -1.8740 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7794 -1.2516 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0663 0.2148 -0.4407 C ... |
CHEMBL1590076::en3_A4:R;A14:S;A16:S;A17:R;A21:S;A29:R | CHEMBL1590076 | 3 | 1 | 7,692 | [
"\n RDKit 3D\n\n 74 76 0 0 0 0 0 0 0 0999 V2000\n -7.5140 -1.1812 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2351 -0.3110 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.3582 0.6931 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9193 1.1593 -1.2355 C ... |
CHEMBL1596::en3_A4:S;A5:S;A9:R;A31:R | CHEMBL1596 | 3 | 4 | 7,693 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -6.4270 -1.0738 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5836 -1.3268 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8089 -2.4238 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6509 -1.0232 1.1360 S ... |
CHEMBL1596::en4_A4:R;A5:R;A9:S;A31:R | CHEMBL1596 | 4 | 4 | 7,697 | [
"\n RDKit 3D\n\n 61 65 0 0 0 0 0 0 0 0999 V2000\n -4.8321 2.7929 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8471 1.8183 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0930 2.9817 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4717 1.0519 0.0857 S ... |
CHEMBL1614641::en0_A1:S | CHEMBL1614641 | 0 | 1 | 7,701 | [
"\n RDKit 3D\n\n 33 35 0 0 0 0 0 0 0 0999 V2000\n -4.8610 -0.5780 -1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9975 -0.7913 -0.0678 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.7866 0.0924 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7602 -0.3465 2.1763 O ... |
CHEMBL1601::en0_A19:R;A20:R;A24:R | CHEMBL1601 | 0 | 5 | 7,702 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 4.1349 -2.5608 -2.1422 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1801 -2.7373 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8022 -3.4989 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2571 -1.5094 -1.6009 C ... |
CHEMBL1601::en2_A19:R;A20:S;A24:R | CHEMBL1601 | 2 | 6 | 7,707 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 0.6766 -2.4132 -1.5680 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4525 -1.7069 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4140 -1.6622 -2.8151 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4475 -0.1459 -1.3585 C ... |
CHEMBL1601::en3_A19:S;A20:S;A24:R | CHEMBL1601 | 3 | 7 | 7,713 | [
"\n RDKit 3D\n\n 53 56 0 0 0 0 0 0 0 0999 V2000\n 2.5358 -0.2105 -3.3425 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6607 -0.9502 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8044 -1.2090 -1.6106 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5810 -0.9417 -1.3038 C ... |
CHEMBL15891::en3_A1:S;A2:R;A4:R;A6:S;A8:S;A10:R | CHEMBL15891 | 3 | 1 | 7,720 | [
"\n RDKit 3D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 1.5380 2.5670 -0.5181 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6943 0.8575 -0.5608 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.3513 0.0202 0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0717 -0.3985 -0.2581 Cl... |
CHEMBL161::en0_A7:R;A29:R | CHEMBL161 | 0 | 7 | 7,721 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -2.4697 3.1403 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3887 2.1727 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8745 1.1630 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5310 0.2594 0.5666 C ... |
CHEMBL160293::en1_A12:R;A14:S;A27:R | CHEMBL160293 | 1 | 1 | 7,728 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n -7.8211 -0.1982 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7782 0.6525 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1099 1.2200 1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2950 0.3796 0.2486 N ... |
CHEMBL1614650::en0_A2:R;A28:R | CHEMBL1614650 | 0 | 1 | 7,729 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n -6.8469 -1.8722 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3753 -1.4308 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7238 -1.0799 0.0969 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1412 -2.3520 0.5015 O ... |
CHEMBL160293::en2_A12:S;A14:R;A27:R | CHEMBL160293 | 2 | 1 | 7,730 | [
"\n RDKit 3D\n\n 64 68 0 0 0 0 0 0 0 0999 V2000\n 6.6760 -1.2519 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1919 -0.0602 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4355 0.5687 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9070 0.1877 0.4367 N ... |
CHEMBL1614650::en2_A2:R;A28:S | CHEMBL1614650 | 2 | 1 | 7,731 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n 4.6112 2.5010 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9286 1.5767 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0246 0.2715 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.6440 -0.1331 0.9709 O ... |
CHEMBL1614650::en1_A2:S;A28:R | CHEMBL1614650 | 1 | 1 | 7,732 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n 6.0546 0.1310 -2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7717 0.0905 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7839 -0.2168 -0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.5534 -1.4896 -0.3011 O ... |
CHEMBL161::en2_A7:R;A29:S | CHEMBL161 | 2 | 6 | 7,733 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.9156 3.9639 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6715 2.5705 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3950 2.7371 -0.7005 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9998 1.6906 0.0068 C ... |
CHEMBL1614650::en3_A2:S;A28:S | CHEMBL1614650 | 3 | 1 | 7,739 | [
"\n RDKit 3D\n\n 54 59 0 0 0 0 0 0 0 0999 V2000\n 6.5736 0.0580 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2702 0.1644 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6104 -0.8705 -0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.6881 -1.9707 -1.3783 O ... |
CHEMBL1615025::en0_A21:S | CHEMBL1615025 | 0 | 1 | 7,740 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n 0.0578 4.3676 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3909 2.8541 0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7420 2.9850 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3451 3.9503 -0.0044 O ... |
CHEMBL1615025::en1_A21:R | CHEMBL1615025 | 1 | 2 | 7,741 | [
"\n RDKit 3D\n\n 43 45 0 0 0 0 0 0 0 0999 V2000\n -0.3185 -4.4617 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2889 -3.3140 -1.1612 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7137 -2.9701 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5014 -3.9961 -0.8848 O ... |
CHEMBL1614658::en0_A5:S;A6:S | CHEMBL1614658 | 0 | 3 | 7,743 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 2.7878 2.3383 1.8090 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5797 1.9647 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5504 3.0443 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3783 0.8461 0.3653 O ... |
CHEMBL1614658::en1_A5:R;A6:S | CHEMBL1614658 | 1 | 2 | 7,746 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 6.3461 -0.3083 0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5265 -1.4831 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7769 -2.4428 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3853 -0.7650 0.2626 O ... |
CHEMBL159::en4_A2:S;A5:R;A19:R;A34:S;A35:R;A41:R;A46:R;A55:S;A56:R | CHEMBL159 | 4 | 2 | 7,748 | [
"\n RDKit 3D\n\n117125 0 0 0 0 0 0 0 0999 V2000\n -5.9685 -2.7726 4.2316 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5286 -2.2808 4.4814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1655 -1.1214 3.2990 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.1138 -1.8983 2.0865 O ... |
CHEMBL1615209::en0_A12:S | CHEMBL1615209 | 0 | 4 | 7,750 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 6.8488 0.8712 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6211 0.1765 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4686 -0.8220 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5649 -0.7059 -0.8022 C ... |
CHEMBL160629::en1_A5:R;A7:S;A11:S;A12:R;A23:R;A25:S | CHEMBL160629 | 1 | 1 | 7,754 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 8.2865 0.1193 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2770 0.1652 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0007 0.1076 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9942 -0.1683 1.5163 C ... |
CHEMBL160629::en0_A5:S;A7:S;A11:S;A12:R;A23:R;A25:S | CHEMBL160629 | 0 | 1 | 7,755 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n -8.8695 -0.2423 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.9880 0.6363 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6483 1.0426 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5118 1.1544 0.0920 C ... |
CHEMBL1614658::en4_A5:S;A6:S | CHEMBL1614658 | 4 | 4 | 7,756 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n -3.0735 -2.4930 -1.8476 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0203 -1.3322 -1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4743 -0.3258 -2.3588 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2146 -0.8140 -0.4849 O ... |
CHEMBL1615209::en1_A12:R | CHEMBL1615209 | 1 | 5 | 7,760 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 7.5442 0.6071 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3263 0.2451 -0.1977 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3131 0.0291 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9382 -0.1230 1.5588 C ... |
CHEMBL1614637::en1_A1:R;A12:R;A16:R;A21:S | CHEMBL1614637 | 1 | 2 | 7,765 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.9839 -2.9925 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2485 -2.0949 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.1738 -0.7120 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3092 0.1226 -0.3798 C ... |
CHEMBL1614637::en4_A1:S;A12:R;A16:S;A21:S | CHEMBL1614637 | 4 | 2 | 7,767 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.1727 -1.1033 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6989 -1.3740 0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8842 0.0663 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1743 0.3424 -0.6165 C ... |
CHEMBL160629::en2_A5:S;A7:R;A11:S;A12:R;A23:R;A25:S | CHEMBL160629 | 2 | 2 | 7,769 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 6.0479 1.9082 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9159 0.2049 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1464 -0.1070 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5656 -0.5585 -0.2458 C ... |
CHEMBL1601669::en0_A9:R;A11:S;A12:R;A22:R;A24:S;A27:S | CHEMBL1601669 | 0 | 2 | 7,771 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.9782 -1.1957 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.8331 -0.6558 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5841 0.1756 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2914 -0.4300 0.0753 C ... |
CHEMBL160629::en4_A5:S;A7:S;A11:R;A12:R;A23:R;A25:S | CHEMBL160629 | 4 | 3 | 7,773 | [
"\n RDKit 3D\n\n 57 58 0 0 0 0 0 0 0 0999 V2000\n 8.1297 1.7333 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8120 2.1237 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0451 1.5604 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4973 0.8606 1.0255 C ... |
CHEMBL1614652::en1_A18:R | CHEMBL1614652 | 1 | 10 | 7,776 | [
"\n RDKit 3D\n\n 52 55 0 0 0 0 0 0 0 0999 V2000\n 5.0375 0.8134 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8862 0.3305 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9317 0.1863 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3792 0.0353 0.7367 C ... |
CHEMBL1601669::en1_A9:S;A11:S;A12:R;A22:R;A24:S;A27:S | CHEMBL1601669 | 1 | 2 | 7,786 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.1669 -0.2666 -3.1631 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0807 0.1636 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8405 0.8915 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6364 0.1122 -1.2078 C ... |
CHEMBL1601669::en2_A9:R;A11:R;A12:R;A22:R;A24:S;A27:S | CHEMBL1601669 | 2 | 2 | 7,788 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n -6.7982 2.2104 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7289 0.6806 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4818 0.0866 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2739 0.4957 -0.0099 C ... |
CHEMBL1601669::en3_A9:S;A11:R;A12:R;A22:R;A24:S;A27:S | CHEMBL1601669 | 3 | 2 | 7,790 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 6.8262 1.6725 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4817 0.3282 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1272 0.2557 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1654 0.8255 -0.3967 C ... |
CHEMBL1601669::en4_A9:R;A11:S;A12:S;A22:R;A24:S;A27:S | CHEMBL1601669 | 4 | 2 | 7,792 | [
"\n RDKit 3D\n\n 73 75 0 0 0 0 0 0 0 0999 V2000\n 6.4538 -0.4870 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2394 0.3280 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1014 0.5282 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0338 -0.0694 0.4727 C ... |
CHEMBL1614637::en2_A1:S;A12:S;A16:R;A21:S | CHEMBL1614637 | 2 | 3 | 7,794 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 3.1786 2.4079 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0867 0.7586 2.0518 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.5000 0.8937 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6011 -0.3716 0.0743 C ... |
CHEMBL1614637::en3_A1:R;A12:S;A16:R;A21:S | CHEMBL1614637 | 3 | 3 | 7,797 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n 2.2916 0.6036 -3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6697 -0.1145 -1.5877 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.0253 0.4628 -1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6559 0.0811 -0.1017 C ... |
CHEMBL1614637::en0_A1:S;A12:R;A16:R;A21:S | CHEMBL1614637 | 0 | 4 | 7,800 | [
"\n RDKit 3D\n\n 45 47 0 0 0 0 0 0 0 0999 V2000\n -3.2417 1.1567 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5990 -0.4440 -2.2208 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7911 -0.5354 -0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5562 -1.8724 -0.4473 C ... |
CHEMBL1614658::en2_A5:S;A6:R | CHEMBL1614658 | 2 | 2 | 7,804 | [
"\n RDKit 3D\n\n 44 45 0 0 0 0 0 0 0 0999 V2000\n 5.6528 -2.5340 2.3709 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5500 -2.1844 2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8535 -2.3081 3.6899 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4228 -0.9098 2.0086 O ... |
CHEMBL1615439::en0_A1:R;A2:S | CHEMBL1615439 | 0 | 1 | 7,806 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -0.4334 -1.1560 1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8541 -1.0611 0.1690 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.3087 0.5242 -0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.2780 0.5434 -0.2659 C ... |
CHEMBL1615439::en1_A1:S;A2:S | CHEMBL1615439 | 1 | 1 | 7,807 | [
"\n RDKit 3D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -0.7436 0.1393 -2.0136 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9769 -0.6212 -0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.0141 0.2102 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.5157 -0.0553 0.2142 C ... |
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