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 |
|---|---|---|---|---|---|
CHEMBL2105761::en3_A1:S;A23:S | CHEMBL2105761 | 3 | 3 | 17,174 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 0.9847 -2.0586 -2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2652 -2.6709 -0.9048 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.7500 -2.3219 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2441 -3.0923 0.6488 C ... |
CHEMBL2105762::en0_A11:S;A14:R;A23:R | CHEMBL2105762 | 0 | 2 | 17,177 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 7.3046 0.1450 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7164 0.3631 -1.0316 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2696 -0.2761 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8682 1.9502 -1.2465 O ... |
CHEMBL2105761::en1_A1:S;A23:R | CHEMBL2105761 | 1 | 2 | 17,179 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.3997 1.9681 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8294 0.3766 0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.9310 -0.3703 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7599 -0.6870 1.7411 C ... |
CHEMBL2105762::en4_A11:S;A14:R;A23:S | CHEMBL2105762 | 4 | 2 | 17,181 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 6.9256 -1.3941 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0737 -1.2052 1.4275 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5303 -2.1758 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8909 -0.1406 2.2892 O ... |
CHEMBL2105762::en1_A11:R;A14:R;A23:R | CHEMBL2105762 | 1 | 2 | 17,183 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 6.9788 -0.1599 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7551 -0.4371 -0.3747 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4518 0.8338 -1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0324 -1.5966 -0.8560 O ... |
CHEMBL2105762::en2_A11:S;A14:S;A23:R | CHEMBL2105762 | 2 | 3 | 17,185 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n -6.5323 1.9208 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6722 -0.0384 -0.1218 S 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9159 -0.1200 -1.4967 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4087 -0.4069 0.8763 O ... |
CHEMBL2104906::en2_A1:R;A4:R;A8:R;A11:S;A12:R;A21:R;A22:R;A25:S | CHEMBL2104906 | 2 | 3 | 17,188 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n 6.3494 0.9992 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3569 0.4654 -0.8440 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8048 -0.6819 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9526 -1.0582 -0.1541 C ... |
CHEMBL2105762::en3_A11:R;A14:S;A23:R | CHEMBL2105762 | 3 | 3 | 17,191 | [
"\n RDKit 3D\n\n 47 50 0 0 0 0 0 0 0 0999 V2000\n 6.5413 0.8243 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4112 1.0325 -0.1409 S 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6333 2.6414 0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2034 0.2721 0.6762 O ... |
CHEMBL2105761::en0_A1:R;A23:R | CHEMBL2105761 | 0 | 3 | 17,194 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.6771 -2.7044 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7670 -1.7694 0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5045 -0.2701 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7466 0.4338 1.2321 C ... |
CHEMBL2105738::en3_A1:S;A4:R;A10:R;A11:S;A14:S;A28:R | CHEMBL2105738 | 3 | 2 | 17,197 | [
"\n RDKit 3D\n\n 61 66 0 0 0 0 0 0 0 0999 V2000\n -3.5562 2.1858 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0166 0.5305 -0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.4023 -0.0868 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5239 -1.0259 0.8998 C ... |
CHEMBL2105738::en4_A1:R;A4:S;A10:S;A11:S;A14:S;A28:R | CHEMBL2105738 | 4 | 1 | 17,199 | [
"\n RDKit 3D\n\n 61 66 0 0 0 0 0 0 0 0999 V2000\n -3.0435 -0.9724 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9504 -0.0105 0.6946 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.5322 1.4472 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0132 2.3838 0.3298 C ... |
CHEMBL2105738::en1_A1:S;A4:S;A10:R;A11:S;A14:S;A28:R | CHEMBL2105738 | 1 | 1 | 17,200 | [
"\n RDKit 3D\n\n 61 66 0 0 0 0 0 0 0 0999 V2000\n 2.0554 -1.9759 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2626 -0.8488 -0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.5536 -0.6436 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7546 0.1955 -0.1791 C ... |
CHEMBL2105768::en2_A4:R;A5:S;A7:R;A22:R;A24:S;A40:R | CHEMBL2105768 | 2 | 3 | 17,201 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -1.7598 -4.8454 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1707 -3.7115 1.8538 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7212 -2.6636 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5377 -3.0276 0.2498 O ... |
CHEMBL2105755::en1_A9:S;A18:S;A26:R;A28:S | CHEMBL2105755 | 1 | 3 | 17,204 | [
"\n RDKit 3D\n\n 76 83 0 0 0 0 0 0 0 0999 V2000\n 4.0564 3.0058 2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7865 1.3396 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5587 0.6336 3.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4632 1.3500 2.2686 N ... |
CHEMBL2105666::en0_A29:S;A34:R;A39:R;A62:S | CHEMBL2105666 | 0 | 13 | 17,207 | [
"\n RDKit 3D\n\n138144 0 0 0 0 0 0 0 0999 V2000\n 7.9602 1.7178 2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9248 0.2705 3.1964 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7804 0.2956 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1841 0.6224 1.9082 C ... |
CHEMBL2105738::en2_A1:R;A4:R;A10:R;A11:S;A14:S;A28:R | CHEMBL2105738 | 2 | 1 | 17,220 | [
"\n RDKit 3D\n\n 61 66 0 0 0 0 0 0 0 0999 V2000\n -3.3921 -2.2858 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2008 -0.9660 0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.8275 -0.4032 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4124 0.9311 1.6894 C ... |
CHEMBL2105768::en4_A4:R;A5:R;A7:S;A22:R;A24:S;A40:R | CHEMBL2105768 | 4 | 3 | 17,221 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 1.0014 -3.6876 -3.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6071 -2.6556 -3.2769 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5602 -1.6237 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8162 -1.9236 -2.7529 O ... |
CHEMBL2105666::en1_A29:R;A34:R;A39:R;A62:S | CHEMBL2105666 | 1 | 20 | 17,224 | [
"\n RDKit 3D\n\n138144 0 0 0 0 0 0 0 0999 V2000\n -7.1431 0.8833 -4.5137 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4685 1.4768 -3.2453 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0231 1.4394 -1.8868 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1800 0.8718 -1.6404 C ... |
CHEMBL2104906::en1_A1:S;A4:R;A8:S;A11:R;A12:R;A21:R;A22:R;A25:S | CHEMBL2104906 | 1 | 3 | 17,244 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n 7.4629 1.4482 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1561 0.6874 -0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.8820 -0.2655 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7577 -0.8224 0.7082 C ... |
CHEMBL2105755::en0_A9:R;A18:S;A26:R;A28:S | CHEMBL2105755 | 0 | 5 | 17,247 | [
"\n RDKit 3D\n\n 76 83 0 0 0 0 0 0 0 0999 V2000\n 3.5446 -3.4060 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7764 -2.4421 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7526 -2.5705 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5821 -1.9459 0.6962 N ... |
CHEMBL2105666::en2_A29:S;A34:S;A39:R;A62:S | CHEMBL2105666 | 2 | 15 | 17,252 | [
"\n RDKit 3D\n\n138144 0 0 0 0 0 0 0 0999 V2000\n 6.4262 0.6125 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8703 -0.6060 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1947 -0.0333 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4528 -0.6928 -0.4594 C ... |
CHEMBL2105770::en0_A2:S;A22:R;A25:R | CHEMBL2105770 | 0 | 7 | 17,267 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 12.2813 -2.1762 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.9831 -2.2672 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6459 -0.6278 -0.8825 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.8184 0.3594 -0.5928 C ... |
CHEMBL2105738::en0_A1:R;A4:S;A10:R;A11:S;A14:S;A28:R | CHEMBL2105738 | 0 | 2 | 17,274 | [
"\n RDKit 3D\n\n 61 66 0 0 0 0 0 0 0 0999 V2000\n -3.9048 -0.1428 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6730 -0.1251 -0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8154 1.4547 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9018 1.4581 -1.8676 C ... |
CHEMBL2105755::en2_A9:R;A18:R;A26:S;A28:S | CHEMBL2105755 | 2 | 7 | 17,276 | [
"\n RDKit 3D\n\n 76 83 0 0 0 0 0 0 0 0999 V2000\n 4.6766 -3.3438 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8160 -2.6317 2.0767 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9950 -2.6080 3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5586 -2.7441 1.6444 N ... |
CHEMBL2104906::en0_A1:R;A4:R;A8:R;A11:R;A12:R;A21:R;A22:R;A25:S | CHEMBL2104906 | 0 | 3 | 17,283 | [
"\n RDKit 3D\n\n 69 74 0 0 0 0 0 0 0 0999 V2000\n 6.9582 1.6098 -1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8815 0.7850 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.2671 -0.1290 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3371 -0.7429 -0.6011 C ... |
CHEMBL2105768::en3_A4:S;A5:S;A7:R;A22:R;A24:S;A40:R | CHEMBL2105768 | 3 | 2 | 17,286 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 0.3178 -4.2973 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4307 -3.4721 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1399 -2.1414 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9062 -2.0327 -0.8975 O ... |
CHEMBL2105050::en1_A2:R;A12:R | CHEMBL2105050 | 1 | 2 | 17,288 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 6.7746 -2.8126 -0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9311 -2.3468 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7767 -1.2912 -0.1595 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.3761 0.1030 -0.1061 C ... |
CHEMBL2105768::en0_A4:R;A5:R;A7:R;A22:R;A24:S;A40:R | CHEMBL2105768 | 0 | 2 | 17,290 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 2.7130 -5.4201 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3488 -4.4907 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1109 -3.9048 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4666 -4.5202 0.3478 O ... |
CHEMBL2105770::en1_A2:R;A22:R;A25:R | CHEMBL2105770 | 1 | 7 | 17,292 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 13.6691 -0.3241 -2.2806 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.3365 -0.5746 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0791 0.7480 -0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0\n 12.0921 2.0984 -1.2488 C ... |
CHEMBL2105770::en3_A2:R;A22:S;A25:R | CHEMBL2105770 | 3 | 7 | 17,299 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n -12.4884 0.6842 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.0506 0.5619 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.2996 -0.1105 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0\n -12.9478 -0.1737 -1.5279 C ... |
CHEMBL2105770::en4_A2:S;A22:R;A25:S | CHEMBL2105770 | 4 | 4 | 17,306 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n -14.9015 -0.3628 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0\n -13.4758 0.1552 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.4022 -0.4503 1.2359 C 0 0 2 0 0 0 0 0 0 0 0 0\n -12.6440 -0.6357 2.7168 C ... |
CHEMBL2105770::en2_A2:S;A22:S;A25:R | CHEMBL2105770 | 2 | 5 | 17,310 | [
"\n RDKit 3D\n\n 87 93 0 0 0 0 0 0 0 0999 V2000\n 12.4555 -1.0702 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.7676 -0.0591 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6527 1.1729 -0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0\n 12.0261 2.3915 0.5070 C ... |
CHEMBL2105768::en1_A4:S;A5:R;A7:R;A22:R;A24:S;A40:R | CHEMBL2105768 | 1 | 2 | 17,315 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 0.8384 5.2950 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6761 3.8696 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7001 2.9947 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0224 2.9776 -1.9426 O ... |
CHEMBL2105804::en1_A19:S;A23:S | CHEMBL2105804 | 1 | 10 | 17,317 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -5.2292 -0.3611 4.5090 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2399 -0.1681 3.1704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0904 1.0539 2.7595 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1205 1.3865 1.4227 C ... |
CHEMBL2105666::en4_A29:S;A34:R;A39:S;A62:S | CHEMBL2105666 | 4 | 16 | 17,327 | [
"\n RDKit 3D\n\n138144 0 0 0 0 0 0 0 0999 V2000\n -10.5072 -3.4050 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9815 -3.4001 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3875 -1.8073 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.0784 -0.8153 -0.0846 C ... |
CHEMBL2105666::en3_A29:R;A34:S;A39:R;A62:S | CHEMBL2105666 | 3 | 19 | 17,343 | [
"\n RDKit 3D\n\n138144 0 0 0 0 0 0 0 0999 V2000\n -8.2776 3.9843 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0187 2.8620 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.9156 1.6626 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8360 1.0723 1.0540 C ... |
CHEMBL2105791::en1_A4:S;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105791 | 1 | 5 | 17,362 | [
"\n RDKit 3D\n\n 77 83 0 0 0 0 0 0 0 0999 V2000\n -0.4050 -3.5475 -2.9435 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5717 -2.9625 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0539 -3.1980 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2555 -2.9745 -0.5203 O ... |
CHEMBL2105735::en1_A2:R;A4:R;A8:S;A10:S;A29:R | CHEMBL2105735 | 1 | 10 | 17,367 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n 1.9111 3.0505 2.4371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9986 1.5423 2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1158 0.8785 2.2652 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.2783 -0.5891 2.7091 C ... |
CHEMBL2105634::en2_A2:R;A6:S;A9:R;A11:R;A14:S;A15:S;A18:R;A20:S;A21:S;A31:R;A34:S;A36:S;A41:R;A42:S;A44:S | CHEMBL2105634 | 2 | 3 | 17,377 | [
"\n RDKit 3D\n\n117121 0 0 0 0 0 0 0 0999 V2000\n -6.0238 1.3109 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6091 1.0198 -0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7636 -0.0556 -1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5402 -1.0571 -0.5578 C ... |
CHEMBL2105824::en4_A3:S;A22:R;A36:S;A39:R;A41:R | CHEMBL2105824 | 4 | 3 | 17,380 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -1.0587 3.9821 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1488 2.7245 2.9157 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6799 3.3635 4.2234 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5777 1.5767 2.5239 C ... |
CHEMBL2105790::en2_A5:S;A7:S;A14:S;A16:R;A22:S;A27:S;A32:S;A37:R;A42:R | CHEMBL2105790 | 2 | 4 | 17,383 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n -6.6645 2.2996 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0592 1.0253 2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0345 0.0628 2.8036 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4574 1.7276 1.4297 O ... |
CHEMBL2105829::en0_A36:S | CHEMBL2105829 | 0 | 2 | 17,387 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n -0.8688 3.5441 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5225 2.0173 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1650 1.4801 -1.5496 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0594 0.7278 -1.5905 C ... |
CHEMBL2105804::en0_A19:R;A23:S | CHEMBL2105804 | 0 | 9 | 17,389 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -3.4058 3.1608 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8203 1.6900 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9928 1.8891 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4065 0.6819 -0.1944 C ... |
CHEMBL2105790::en1_A5:R;A7:R;A14:S;A16:R;A22:S;A27:S;A32:S;A37:R;A42:R | CHEMBL2105790 | 1 | 2 | 17,398 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n 7.3788 -1.1236 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1604 -1.5357 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3240 -2.0806 0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1639 -0.5532 -0.7596 O ... |
CHEMBL2105634::en3_A2:S;A6:S;A9:R;A11:S;A14:S;A15:S;A18:S;A20:R;A21:R;A31:R;A34:S;A36:R;A41:S;A42:R;A44:S | CHEMBL2105634 | 3 | 5 | 17,400 | [
"\n RDKit 3D\n\n117121 0 0 0 0 0 0 0 0999 V2000\n -6.2603 -3.2725 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1175 -2.1746 -1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1439 -1.0542 -1.3150 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6543 -1.7141 -1.0915 C ... |
CHEMBL2105790::en3_A5:R;A7:S;A14:S;A16:R;A22:S;A27:S;A32:S;A37:R;A42:R | CHEMBL2105790 | 3 | 3 | 17,405 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n -5.8115 3.4366 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9912 1.9520 -2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4744 1.0978 -2.3244 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5549 2.3437 -2.1654 O ... |
CHEMBL2105829::en1_A36:R | CHEMBL2105829 | 1 | 3 | 17,408 | [
"\n RDKit 3D\n\n 73 78 0 0 0 0 0 0 0 0999 V2000\n 0.6442 -4.0315 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3630 -3.1154 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7101 -1.6564 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3024 -1.4294 1.5709 C ... |
CHEMBL2105804::en3_A19:S;A23:R | CHEMBL2105804 | 3 | 11 | 17,411 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -1.8390 -1.8016 2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8067 -1.3866 2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8914 -1.9074 1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7958 -1.3829 0.8368 C ... |
CHEMBL2105634::en1_A2:S;A6:R;A9:R;A11:R;A14:R;A15:S;A18:S;A20:R;A21:S;A31:S;A34:R;A36:S;A41:S;A42:R;A44:S | CHEMBL2105634 | 1 | 3 | 17,422 | [
"\n RDKit 3D\n\n117121 0 0 0 0 0 0 0 0999 V2000\n -7.0788 2.8712 1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0569 1.2901 2.3626 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1350 0.6774 1.6944 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5677 1.0661 1.8719 C ... |
CHEMBL2105824::en2_A3:S;A22:S;A36:R;A39:R;A41:R | CHEMBL2105824 | 2 | 2 | 17,425 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -1.9384 -3.1949 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1033 -3.2709 0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1699 -4.3270 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3364 -2.0037 -0.3231 C ... |
CHEMBL2105790::en4_A5:S;A7:R;A14:R;A16:R;A22:S;A27:S;A32:S;A37:R;A42:R | CHEMBL2105790 | 4 | 5 | 17,427 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n -5.9181 -2.9813 3.1150 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9776 -3.4581 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2789 -3.8489 1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6384 -2.7359 2.1654 O ... |
CHEMBL2105804::en2_A19:R;A23:R | CHEMBL2105804 | 2 | 10 | 17,432 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -7.6755 -1.8616 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.6442 -0.9723 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9305 0.5847 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9909 1.5700 0.2041 C ... |
CHEMBL2105824::en3_A3:R;A22:S;A36:R;A39:R;A41:R | CHEMBL2105824 | 3 | 3 | 17,442 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -2.2332 -1.2283 4.1921 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1759 -1.7447 2.8912 N 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1912 -2.9452 2.6036 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3169 -0.7221 1.9717 C ... |
CHEMBL2105824::en0_A3:S;A22:R;A36:R;A39:R;A41:R | CHEMBL2105824 | 0 | 4 | 17,445 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -0.9195 1.6395 4.0419 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2285 1.2644 2.7698 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0206 2.6938 1.9928 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6976 0.1988 2.1167 C ... |
CHEMBL2105735::en4_A2:S;A4:R;A8:R;A10:S;A29:R | CHEMBL2105735 | 4 | 10 | 17,449 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n 1.4887 -4.6686 -3.8775 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2713 -4.3476 -2.7741 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1932 -2.7250 -2.3678 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.4634 -2.0148 -1.8415 C ... |
CHEMBL2105850::en0_A9:S;A13:R;A20:R;A28:R | CHEMBL2105850 | 0 | 4 | 17,459 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 5.7843 3.6682 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4357 3.5216 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6493 2.6965 1.5796 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3433 2.7657 0.1893 C ... |
CHEMBL2105861::en0_A7:R | CHEMBL2105861 | 0 | 2 | 17,463 | [
"\n RDKit 3D\n\n 27 26 0 0 0 0 0 0 0 0999 V2000\n -3.0451 -0.9236 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3676 -0.0225 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8891 1.5587 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3034 -0.0277 -0.7097 C ... |
CHEMBL2105791::en0_A4:R;A6:R;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105791 | 0 | 4 | 17,465 | [
"\n RDKit 3D\n\n 77 83 0 0 0 0 0 0 0 0999 V2000\n -0.7625 2.4716 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1389 2.0942 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5507 2.9623 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4569 2.8077 0.7399 O ... |
CHEMBL2105824::en1_A3:R;A22:R;A36:R;A39:R;A41:R | CHEMBL2105824 | 1 | 1 | 17,469 | [
"\n RDKit 3D\n\n 80 84 0 0 0 0 0 0 0 0999 V2000\n -1.9291 1.0350 -4.0830 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9762 1.2116 -2.8815 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6254 2.8433 -2.9021 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1363 0.7847 -1.5887 C ... |
CHEMBL2105791::en2_A4:R;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105791 | 2 | 3 | 17,470 | [
"\n RDKit 3D\n\n 77 83 0 0 0 0 0 0 0 0999 V2000\n 0.5775 1.0752 -3.2913 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5206 0.1772 -2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8131 0.9110 -3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3007 -1.0546 -2.7313 O ... |
CHEMBL2105634::en0_A2:S;A6:S;A9:R;A11:S;A14:R;A15:S;A18:R;A20:R;A21:R;A31:R;A34:R;A36:S;A41:S;A42:R;A44:R | CHEMBL2105634 | 0 | 3 | 17,473 | [
"\n RDKit 3D\n\n117121 0 0 0 0 0 0 0 0999 V2000\n -6.6084 -0.2520 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9492 0.7361 -2.9479 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1657 1.3295 -1.8247 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.5746 1.4310 -2.1835 C ... |
CHEMBL2105842::en0_A7:S;A9:R;A12:R;A13:S;A31:R;A33:R;A34:R;A37:S | CHEMBL2105842 | 0 | 1 | 17,476 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -7.2600 -0.1602 3.4298 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0505 -1.2620 3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0281 -2.2448 3.1397 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8771 -0.3589 2.6867 O ... |
CHEMBL2105791::en3_A4:S;A6:S;A7:S;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105791 | 3 | 6 | 17,477 | [
"\n RDKit 3D\n\n 77 83 0 0 0 0 0 0 0 0999 V2000\n 0.8942 -4.7598 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1410 -3.6843 3.1592 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7605 -3.4246 4.3673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1402 -2.3694 3.1375 O ... |
CHEMBL2105050::en0_A2:S;A12:S | CHEMBL2105050 | 0 | 2 | 17,483 | [
"\n RDKit 3D\n\n 68 72 0 0 0 0 0 0 0 0999 V2000\n 3.9328 1.0437 -2.7765 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0527 0.5392 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0799 0.3553 -0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.5947 0.0581 0.2538 C ... |
CHEMBL2105735::en2_A2:S;A4:S;A8:S;A10:S;A29:R | CHEMBL2105735 | 2 | 11 | 17,485 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n 0.0329 -4.6598 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7361 -3.7402 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2011 -3.4454 1.4314 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.8425 -2.3554 2.2355 C ... |
CHEMBL2105861::en1_A7:S | CHEMBL2105861 | 1 | 2 | 17,496 | [
"\n RDKit 3D\n\n 27 26 0 0 0 0 0 0 0 0999 V2000\n -4.5032 -0.9073 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1237 -0.4260 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1388 0.7402 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9057 -0.4667 0.9067 C ... |
CHEMBL2105886::en0_achiral | CHEMBL2105886 | 0 | 1 | 17,498 | [
"\n RDKit 3D\n\n 26 20 0 0 0 0 0 0 0 0999 V2000\n 0.1719 -0.4576 0.5494 Cl 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6806 0.9964 -1.6474 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1652 0.7215 -0.3497 C 0 0 0 0 0 3 0 0 0 0 0 0\n 1.2419 0.0006 0.2418 C ... |
CHEMBL2105798::en1_A1:S;A18:R;A24:R;A26:R;A27:S;A36:S;A38:S;A40:R;A43:R | CHEMBL2105798 | 1 | 7 | 17,499 | [
"\n RDKit 3D\n\n 87 92 0 0 0 0 0 0 0 0999 V2000\n 3.9773 -2.1151 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8969 -2.1674 1.0412 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9491 -0.9613 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3910 -1.3677 1.3094 N ... |
CHEMBL2105798::en2_A1:R;A18:S;A24:R;A26:R;A27:S;A36:S;A38:S;A40:R;A43:R | CHEMBL2105798 | 2 | 4 | 17,506 | [
"\n RDKit 3D\n\n 87 92 0 0 0 0 0 0 0 0999 V2000\n 5.0062 -1.8155 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2823 -0.7786 0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.9889 0.7357 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2905 0.9708 -0.1951 N ... |
CHEMBL2105850::en3_A9:R;A13:S;A20:R;A28:R | CHEMBL2105850 | 3 | 3 | 17,510 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 8.3396 2.2749 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.8916 1.8778 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6457 1.4055 1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6921 -0.0718 1.0191 C ... |
CHEMBL2105850::en1_A9:R;A13:R;A20:R;A28:R | CHEMBL2105850 | 1 | 5 | 17,513 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 6.7358 4.3023 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7404 2.7123 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7949 2.0961 -1.1401 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4723 2.3485 -1.2959 C ... |
CHEMBL2105735::en3_A2:R;A4:S;A8:S;A10:S;A29:R | CHEMBL2105735 | 3 | 10 | 17,518 | [
"\n RDKit 3D\n\n 97101 0 0 0 0 0 0 0 0999 V2000\n 2.7422 -5.8793 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5108 -5.1097 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4587 -3.9256 -0.9656 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7786 -3.3770 0.1968 C ... |
CHEMBL2105845::en1_A21:S;A27:R | CHEMBL2105845 | 1 | 12 | 17,528 | [
"\n RDKit 3D\n\n102103 0 0 0 0 0 0 0 0999 V2000\n 14.4263 -0.2471 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.1520 -1.1289 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.0716 0.0890 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7545 -0.5632 -1.1801 C ... |
CHEMBL2105850::en2_A9:S;A13:S;A20:R;A28:R | CHEMBL2105850 | 2 | 5 | 17,540 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n -6.2182 -4.9559 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4744 -3.8217 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5892 -2.5342 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1190 -2.5423 0.1515 C ... |
CHEMBL2105790::en0_A5:S;A7:R;A14:S;A16:R;A22:S;A27:S;A32:S;A37:R;A42:R | CHEMBL2105790 | 0 | 4 | 17,545 | [
"\n RDKit 3D\n\n 85 86 0 0 0 0 0 0 0 0999 V2000\n -3.2752 4.5008 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3537 3.0772 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5606 2.7981 3.3654 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4659 2.7659 1.3464 O ... |
CHEMBL2105634::en4_A2:S;A6:S;A9:S;A11:S;A14:S;A15:R;A18:S;A20:R;A21:R;A31:S;A34:R;A36:S;A41:S;A42:S;A44:S | CHEMBL2105634 | 4 | 2 | 17,549 | [
"\n RDKit 3D\n\n117121 0 0 0 0 0 0 0 0999 V2000\n -6.6448 0.3859 3.5753 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4369 0.2278 2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6316 -0.5746 1.6503 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.0480 -0.3530 1.9601 C ... |
CHEMBL2105791::en4_A4:R;A6:R;A7:R;A16:S;A18:S;A20:R;A23:S;A25:S | CHEMBL2105791 | 4 | 5 | 17,551 | [
"\n RDKit 3D\n\n 77 83 0 0 0 0 0 0 0 0999 V2000\n -0.7987 -3.9656 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1459 -2.9092 1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5125 -2.8653 2.6996 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4625 -1.6123 2.4326 O ... |
CHEMBL2105798::en4_A1:R;A18:R;A24:S;A26:R;A27:S;A36:S;A38:S;A40:R;A43:R | CHEMBL2105798 | 4 | 7 | 17,556 | [
"\n RDKit 3D\n\n 87 92 0 0 0 0 0 0 0 0999 V2000\n 4.3387 -1.3852 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7520 -0.5972 0.2731 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8138 0.4783 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7117 1.2368 0.1440 N ... |
CHEMBL2105842::en1_A7:R;A9:R;A12:R;A13:S;A31:R;A33:R;A34:R;A37:S | CHEMBL2105842 | 1 | 1 | 17,563 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n 7.8641 2.1700 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5063 2.3427 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1116 3.6355 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8262 1.4685 -1.7224 O ... |
CHEMBL2105842::en4_A7:S;A9:R;A12:S;A13:S;A31:R;A33:R;A34:R;A37:S | CHEMBL2105842 | 4 | 1 | 17,564 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -8.1418 -1.7720 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7275 -2.0990 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5192 -2.1902 2.8558 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6041 -1.6158 0.8633 O ... |
CHEMBL2105842::en3_A7:R;A9:S;A12:R;A13:S;A31:R;A33:R;A34:R;A37:S | CHEMBL2105842 | 3 | 1 | 17,565 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n 7.3935 1.9488 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6336 0.7884 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3336 -0.0929 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4056 1.4922 0.4249 O ... |
CHEMBL2105909::en1_A8:S;A12:R;A17:S | CHEMBL2105909 | 1 | 2 | 17,566 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 2.0564 -0.5386 -4.8863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7544 -0.7360 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0271 -1.2864 -3.3395 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7738 -2.9660 -2.5918 S ... |
CHEMBL2105842::en2_A7:S;A9:S;A12:R;A13:S;A31:R;A33:R;A34:R;A37:S | CHEMBL2105842 | 2 | 1 | 17,568 | [
"\n RDKit 3D\n\n 77 82 0 0 0 0 0 0 0 0999 V2000\n -7.3284 -2.7780 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4888 -1.7381 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9150 -1.3400 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3839 -0.6487 -1.8335 O ... |
CHEMBL2105875::en1_A22:R | CHEMBL2105875 | 1 | 9 | 17,569 | [
"\n RDKit 3D\n\n 95 99 0 0 0 0 0 0 0 0999 V2000\n 7.9796 2.0177 2.3651 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9872 0.9897 1.8091 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5909 0.5008 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4087 0.5613 0.1589 C ... |
CHEMBL2105909::en0_A8:R;A12:R;A17:S | CHEMBL2105909 | 0 | 3 | 17,578 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 6.4958 -1.2158 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4106 -0.8397 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2736 0.7509 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8311 0.7013 1.6997 S ... |
CHEMBL2105909::en2_A8:R;A12:S;A17:S | CHEMBL2105909 | 2 | 3 | 17,581 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 2.7910 1.7525 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1629 0.6903 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4390 0.0995 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1810 -1.7275 -1.0512 S ... |
CHEMBL2105909::en3_A8:S;A12:S;A17:S | CHEMBL2105909 | 3 | 4 | 17,584 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 3.8234 0.9885 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1784 0.9623 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6307 0.7409 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6365 -0.6258 -2.3934 S ... |
CHEMBL2105909::en4_A8:R;A12:R;A17:R | CHEMBL2105909 | 4 | 4 | 17,588 | [
"\n RDKit 3D\n\n 39 40 0 0 0 0 0 0 0 0999 V2000\n 2.9644 1.5727 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7663 0.6278 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1299 1.2439 1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9812 0.5894 2.4099 S ... |
CHEMBL2105850::en4_A9:S;A13:R;A20:S;A28:R | CHEMBL2105850 | 4 | 4 | 17,592 | [
"\n RDKit 3D\n\n 69 72 0 0 0 0 0 0 0 0999 V2000\n 6.8177 3.4972 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1429 2.5162 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9834 2.0247 -0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7104 0.7413 -0.0764 C ... |
CHEMBL2105774::en2_A27:S;A31:S;A32:S;A41:R;A43:R;A44:R;A47:S | CHEMBL2105774 | 2 | 20 | 17,596 | [
"\n RDKit 3D\n\n113116 0 0 0 0 0 0 0 0999 V2000\n 15.7727 -1.0530 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.6294 -0.4054 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0\n 13.4300 -0.6896 2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.2803 0.1577 2.1841 C ... |
CHEMBL2105926::en1_A16:S;A18:S;A26:S | CHEMBL2105926 | 1 | 3 | 17,616 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n -2.8980 0.2735 -2.4192 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5547 -0.2161 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6738 -0.7168 -1.6364 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4945 -1.1116 -0.6695 C ... |
CHEMBL2105845::en0_A21:R;A27:R | CHEMBL2105845 | 0 | 19 | 17,619 | [
"\n RDKit 3D\n\n102103 0 0 0 0 0 0 0 0999 V2000\n 13.6863 1.0303 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.8749 0.5252 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.4470 1.2320 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7977 0.4425 -0.2951 C ... |
CHEMBL2105926::en0_A16:R;A18:S;A26:S | CHEMBL2105926 | 0 | 5 | 17,638 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 2.3863 2.1262 2.4679 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9096 1.3290 1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7121 2.1771 0.6693 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3698 1.5252 -0.4198 C ... |
CHEMBL2105798::en0_A1:R;A18:R;A24:R;A26:R;A27:S;A36:S;A38:S;A40:R;A43:R | CHEMBL2105798 | 0 | 7 | 17,643 | [
"\n RDKit 3D\n\n 87 92 0 0 0 0 0 0 0 0999 V2000\n 4.1495 0.8364 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2172 0.1370 -0.0992 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1388 1.2266 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6199 0.9639 -0.7399 N ... |
CHEMBL2105845::en2_A21:R;A27:S | CHEMBL2105845 | 2 | 18 | 17,650 | [
"\n RDKit 3D\n\n102103 0 0 0 0 0 0 0 0999 V2000\n 11.9758 2.0258 -2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7282 1.5402 -2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.5703 2.6822 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2729 2.5023 -0.2276 C ... |
CHEMBL2105887::en2_A11:R;A14:R;A18:R;A23:R;A25:S;A32:S | CHEMBL2105887 | 2 | 2 | 17,668 | [
"\n RDKit 3D\n\n 86 92 0 0 0 0 0 0 0 0999 V2000\n 8.1011 -0.8211 -2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5468 -0.5534 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3499 0.1979 -0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0\n 7.6363 0.5039 0.6187 C ... |
CHEMBL2105926::en3_A16:S;A18:R;A26:S | CHEMBL2105926 | 3 | 3 | 17,670 | [
"\n RDKit 3D\n\n 50 54 0 0 0 0 0 0 0 0999 V2000\n 2.5327 -1.8286 -1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4211 -1.5118 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7252 -1.0022 -1.3921 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7692 -0.4345 -0.6203 C ... |
CHEMBL2105940::en0_A7:R;A28:R | CHEMBL2105940 | 0 | 3 | 17,673 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -4.6876 -2.5701 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1656 -1.8156 -0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1576 -0.6894 -0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3766 0.2305 0.3887 C ... |
CHEMBL2105875::en0_A22:S | CHEMBL2105875 | 0 | 12 | 17,676 | [
"\n RDKit 3D\n\n 95 99 0 0 0 0 0 0 0 0999 V2000\n 9.4076 1.5548 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0578 1.3848 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2155 0.6353 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7322 -0.3576 1.6395 C ... |
CHEMBL2105940::en1_A7:S;A28:R | CHEMBL2105940 | 1 | 2 | 17,688 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 7.9086 -1.8834 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9840 -1.5213 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9216 -0.9713 0.9286 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9876 -0.4801 0.3692 C ... |
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