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 |
|---|---|---|---|---|---|
CHEMBL2106353::en1_A1:S;A3:R;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106353 | 1 | 1 | 18,695 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -2.5984 -1.2315 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.6684 -1.1546 -1.1249 C 0 0 1 0 0 0 0 0 0 0 0 0\n -0.5418 0.1164 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6223 1.1492 -0.2846 C ... |
CHEMBL2106353::en2_A1:R;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106353 | 2 | 1 | 18,696 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.4672 1.2217 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7644 -0.2427 1.5276 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2887 -0.2985 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4036 -0.5985 0.7181 C ... |
CHEMBL2106353::en3_A1:S;A3:S;A4:S;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106353 | 3 | 1 | 18,697 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -4.2399 -0.1256 -2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9236 -0.8691 -1.6523 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.5722 -0.0424 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6357 -0.0835 -0.9007 C ... |
CHEMBL2106347::en2_A3:S;A7:S;A8:R;A10:S;A18:R;A20:R;A23:S | CHEMBL2106347 | 2 | 1 | 18,698 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 4.0764 3.0992 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9024 1.5189 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6860 0.5916 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5439 -0.8456 0.2306 C ... |
CHEMBL2106353::en4_A1:R;A3:R;A4:R;A6:S;A14:S;A16:S;A18:R;A21:S;A23:R | CHEMBL2106353 | 4 | 1 | 18,699 | [
"\n RDKit 3D\n\n 55 58 0 0 0 0 0 0 0 0999 V2000\n -3.1649 -1.1062 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7199 -1.4809 0.3195 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.2053 -1.6200 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5219 -0.6496 -0.8752 C ... |
CHEMBL2106182::en2_A6:R;A7:S;A9:R;A10:R;A12:R;A14:R;A16:S;A20:R;A22:S;A25:S;A30:R;A33:S;A36:S;A38:S;A42:R;A45:S;A49:R;A52:S | CHEMBL2106182 | 2 | 4 | 18,700 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 5.0924 3.7489 4.1386 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8243 2.1440 3.7963 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0032 2.4386 2.6420 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2962 1.5216 1.6647 C ... |
CHEMBL2106423::en1_A9:R;A16:R;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL2106423 | 1 | 2 | 18,704 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 7.0225 -1.8763 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3525 -0.7859 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2294 -0.3610 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6520 0.9343 1.2442 C ... |
CHEMBL2106182::en1_A6:R;A7:R;A9:S;A10:S;A12:S;A14:S;A16:S;A20:S;A22:R;A25:R;A30:R;A33:R;A36:R;A38:S;A42:S;A45:R;A49:R;A52:R | CHEMBL2106182 | 1 | 2 | 18,706 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 6.3439 -1.5832 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9796 -1.8428 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7261 -0.5658 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0910 0.4189 -0.5070 C ... |
CHEMBL2106423::en2_A9:S;A16:S;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL2106423 | 2 | 4 | 18,708 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.4133 1.9835 3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9827 0.4011 3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6520 0.3424 3.2639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8585 0.1702 1.7618 C ... |
CHEMBL2106381::en3_A1:R;A4:R;A22:S;A23:S;A26:S | CHEMBL2106381 | 3 | 19 | 18,712 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n 1.5297 3.4047 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1704 1.8069 1.1032 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.1238 1.0954 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5874 0.6676 -0.6408 C ... |
CHEMBL2106411::en3_A2:R;A4:S;A11:R;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL2106411 | 3 | 2 | 18,731 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -3.8343 -2.4056 2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8586 -1.6057 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2212 -1.9096 0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.8470 -3.1985 0.0764 C ... |
CHEMBL2106428::en2_A3:R;A7:S;A10:R;A12:S;A19:S;A43:S | CHEMBL2106428 | 2 | 4 | 18,733 | [
"\n RDKit 3D\n\n 81 88 0 0 0 0 0 0 0 0999 V2000\n 3.5808 3.6248 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5271 2.0295 1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2926 1.6686 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2693 1.4952 -0.5303 C ... |
CHEMBL2106405::en3_A3:S;A14:R;A19:R;A20:S;A22:R;A29:S;A33:S;A35:S;A39:S | CHEMBL2106405 | 3 | 1 | 18,737 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 3.1539 -0.4890 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2266 -0.8335 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3718 -1.6012 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6495 0.7300 0.0089 C ... |
CHEMBL2106411::en1_A2:R;A4:R;A11:R;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL2106411 | 1 | 6 | 18,738 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -1.7752 4.0383 2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8511 2.9554 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2136 2.5315 0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0\n -4.1856 3.5211 0.5633 C ... |
CHEMBL2106428::en0_A3:R;A7:R;A10:R;A12:S;A19:S;A43:S | CHEMBL2106428 | 0 | 3 | 18,744 | [
"\n RDKit 3D\n\n 81 88 0 0 0 0 0 0 0 0999 V2000\n 4.3990 3.7991 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3754 2.9387 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2610 2.9788 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6302 1.9497 -2.1416 C ... |
CHEMBL2106182::en4_A6:S;A7:S;A9:R;A10:R;A12:S;A14:S;A16:R;A20:S;A22:S;A25:S;A30:S;A33:S;A36:S;A38:S;A42:S;A45:S;A49:S;A52:R | CHEMBL2106182 | 4 | 2 | 18,747 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 0.8755 4.9773 -2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1416 3.9157 -2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7587 3.5413 -1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1746 2.2177 -1.9097 C ... |
CHEMBL2106405::en2_A3:R;A14:S;A19:R;A20:S;A22:R;A29:S;A33:S;A35:R;A39:S | CHEMBL2106405 | 2 | 2 | 18,749 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 4.2807 1.4563 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8293 -0.1719 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2845 -0.6799 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5678 -0.7886 -0.5127 C ... |
CHEMBL2106405::en1_A3:S;A14:S;A19:R;A20:S;A22:R;A29:S;A33:S;A35:S;A39:S | CHEMBL2106405 | 1 | 2 | 18,751 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 1.6964 -2.7439 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6549 -1.7105 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0844 -1.8238 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8915 -1.3866 1.5269 C ... |
CHEMBL2106405::en4_A3:R;A14:S;A19:S;A20:S;A22:R;A29:S;A33:S;A35:S;A39:S | CHEMBL2106405 | 4 | 2 | 18,753 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 3.2413 -1.4449 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6515 -0.6613 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9323 -0.9731 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1301 0.8841 0.4718 C ... |
CHEMBL2106444::en0_A1:S | CHEMBL2106444 | 0 | 1 | 18,755 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -2.2908 -1.2736 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0257 -0.2848 0.6552 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3136 1.1550 0.4547 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5587 0.5417 0.3222 C ... |
CHEMBL2106444::en1_A1:R | CHEMBL2106444 | 1 | 1 | 18,756 | [
"\n RDKit 3D\n\n 19 18 0 0 0 0 0 0 0 0999 V2000\n -2.9060 -0.0545 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0480 -0.1289 0.6170 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.9548 -1.5076 1.5080 S 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5308 0.6116 0.2884 C ... |
CHEMBL2106411::en4_A2:S;A4:R;A11:S;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL2106411 | 4 | 4 | 18,757 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -6.2257 2.4438 1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5492 1.4584 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3949 2.4336 0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8416 3.5305 -0.7464 C ... |
CHEMBL2106431::en1_A3:R;A4:S;A15:R;A26:R;A36:R | CHEMBL2106431 | 1 | 4 | 18,761 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 2.6156 0.2338 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6514 0.1293 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5467 0.0983 -1.2197 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3874 -0.2270 -0.5683 C ... |
CHEMBL2106182::en0_A6:R;A7:S;A9:R;A10:R;A12:S;A14:S;A16:R;A20:R;A22:S;A25:R;A30:S;A33:R;A36:S;A38:S;A42:R;A45:R;A49:R;A52:S | CHEMBL2106182 | 0 | 5 | 18,765 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 2.9998 5.3264 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2170 4.6449 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9292 3.8935 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0834 2.6279 1.0954 C ... |
CHEMBL2106428::en4_A3:R;A7:R;A10:S;A12:S;A19:S;A43:S | CHEMBL2106428 | 4 | 5 | 18,770 | [
"\n RDKit 3D\n\n 81 88 0 0 0 0 0 0 0 0999 V2000\n 2.2129 -3.5883 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8966 -2.5150 0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1927 -2.5284 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6418 -1.2682 2.2951 C ... |
CHEMBL2106428::en3_A3:S;A7:S;A10:R;A12:S;A19:S;A43:S | CHEMBL2106428 | 3 | 5 | 18,775 | [
"\n RDKit 3D\n\n 81 88 0 0 0 0 0 0 0 0999 V2000\n 5.0002 -1.4816 -3.7362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2151 -0.6995 -3.0203 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8446 -0.9053 -3.2190 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9899 0.2299 -2.9056 C ... |
CHEMBL2106423::en0_A9:S;A16:R;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL2106423 | 0 | 3 | 18,780 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 3.6226 -1.3209 5.4228 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5222 -0.6489 4.2916 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6916 -0.6440 3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5126 0.1888 2.0789 C ... |
CHEMBL2106182::en3_A6:S;A7:R;A9:S;A10:R;A12:S;A14:R;A16:S;A20:S;A22:S;A25:S;A30:R;A33:S;A36:S;A38:S;A42:S;A45:R;A49:S;A52:S | CHEMBL2106182 | 3 | 2 | 18,783 | [
"\n RDKit 3D\n\n127129 0 0 0 0 0 0 0 0999 V2000\n 5.6001 2.1455 4.5017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9202 2.8303 3.3890 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7707 2.3257 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5991 2.1021 1.7570 C ... |
CHEMBL2106427::en2_A2:R;A3:R;A5:S;A7:R;A9:S;A14:R;A15:S;A18:R;A20:R;A30:S;A32:S;A37:S | CHEMBL2106427 | 2 | 2 | 18,785 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 9.3880 -1.2827 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2548 -2.0187 -0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1609 -0.9852 -0.0613 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.8502 -0.8182 1.4118 C ... |
CHEMBL2106423::en4_A9:S;A16:R;A19:S;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL2106423 | 4 | 2 | 18,787 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n 5.9020 1.6459 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6130 1.6756 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7318 3.1209 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4542 2.7516 0.1145 C ... |
CHEMBL2106428::en1_A3:S;A7:R;A10:R;A12:S;A19:S;A43:S | CHEMBL2106428 | 1 | 7 | 18,789 | [
"\n RDKit 3D\n\n 81 88 0 0 0 0 0 0 0 0999 V2000\n 4.4851 -0.9244 -3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2939 -1.9442 -1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1709 -2.6064 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9430 -1.8590 -2.3887 C ... |
CHEMBL2106381::en1_A1:R;A4:S;A22:S;A23:S;A26:S | CHEMBL2106381 | 1 | 15 | 18,796 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n 0.1870 -2.4645 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8603 -1.2513 -0.8368 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.6619 -0.9061 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0065 -1.8144 0.5039 C ... |
CHEMBL2106423::en3_A9:R;A16:S;A19:R;A20:S;A29:S;A31:S;A33:R;A36:S | CHEMBL2106423 | 3 | 3 | 18,811 | [
"\n RDKit 3D\n\n 78 81 0 0 0 0 0 0 0 0999 V2000\n -6.9508 -1.0835 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0312 -0.5158 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4902 -0.5658 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4696 0.0906 0.9472 C ... |
CHEMBL2106431::en0_A3:S;A4:S;A15:R;A26:R;A36:R | CHEMBL2106431 | 0 | 7 | 18,814 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -3.2295 -1.5256 -3.0438 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1395 -1.1172 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0961 -0.0724 -1.5208 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7339 -0.1792 -2.1791 C ... |
CHEMBL2106381::en2_A1:S;A4:R;A22:S;A23:S;A26:S | CHEMBL2106381 | 2 | 16 | 18,821 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n 1.3616 -0.3454 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7724 0.2712 0.5631 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.4666 1.8253 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.0705 1.7827 0.4223 C ... |
CHEMBL2106381::en0_A1:S;A4:S;A22:S;A23:S;A26:S | CHEMBL2106381 | 0 | 15 | 18,837 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n 0.5348 0.6202 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1168 0.4986 1.4845 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.0496 1.9316 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5045 1.6586 1.0369 C ... |
CHEMBL2106431::en2_A3:S;A4:R;A15:R;A26:R;A36:R | CHEMBL2106431 | 2 | 3 | 18,852 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n 3.4371 2.0254 -1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4502 0.6418 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3779 0.1195 -0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.3187 0.6624 -0.2605 C ... |
CHEMBL2106405::en0_A3:R;A14:S;A19:R;A20:S;A22:R;A29:S;A33:S;A35:S;A39:S | CHEMBL2106405 | 0 | 2 | 18,855 | [
"\n RDKit 3D\n\n 92 96 0 0 0 0 0 0 0 0999 V2000\n 3.7336 0.1848 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7735 -0.4780 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6637 -1.5280 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4949 0.7804 -0.6091 C ... |
CHEMBL2106431::en3_A3:R;A4:R;A15:R;A26:R;A36:R | CHEMBL2106431 | 3 | 4 | 18,857 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -2.8567 1.5145 1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0756 0.3331 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1221 -0.3045 0.6172 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6376 -0.0288 0.6466 C ... |
CHEMBL2106431::en4_A3:S;A4:S;A15:S;A26:R;A36:R | CHEMBL2106431 | 4 | 4 | 18,861 | [
"\n RDKit 3D\n\n 80 85 0 0 0 0 0 0 0 0999 V2000\n -1.6097 -0.0927 1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7965 -0.5734 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1174 0.1612 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1671 0.9057 -0.2287 C ... |
CHEMBL2106411::en0_A2:S;A4:R;A11:R;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL2106411 | 0 | 4 | 18,865 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -6.3188 -2.5131 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9615 -1.3877 -2.0391 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5448 -0.5611 -1.7911 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.3394 -1.5550 -2.2019 C ... |
CHEMBL2106411::en2_A2:S;A4:S;A11:R;A12:S;A15:R;A19:R;A21:R;A32:S | CHEMBL2106411 | 2 | 5 | 18,869 | [
"\n RDKit 3D\n\n 85 91 0 0 0 0 0 0 0 0999 V2000\n -4.7016 3.2883 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4285 1.8669 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6859 2.4210 -0.2416 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.1424 2.7721 -0.4718 C ... |
CHEMBL2106427::en3_A2:R;A3:R;A5:R;A7:S;A9:R;A14:R;A15:S;A18:R;A20:S;A30:S;A32:R;A37:S | CHEMBL2106427 | 3 | 2 | 18,874 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 5.9893 3.5177 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6856 2.1417 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8235 1.4703 -0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.6517 1.8960 1.3922 C ... |
CHEMBL2106427::en4_A2:R;A3:R;A5:S;A7:R;A9:R;A14:S;A15:S;A18:S;A20:R;A30:S;A32:R;A37:R | CHEMBL2106427 | 4 | 2 | 18,876 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n 4.8273 -2.7597 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6670 -1.5720 -0.2495 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5528 -0.5838 -1.0809 C 0 0 2 0 0 0 0 0 0 0 0 0\n 6.8220 -0.0447 -0.2842 C ... |
CHEMBL2106469::en2_A9:R;A31:S | CHEMBL2106469 | 2 | 1 | 18,878 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n 6.4995 -3.0459 -2.7991 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1651 -2.2777 -1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1249 -1.3959 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8048 -0.4396 -0.1991 C ... |
CHEMBL2106469::en3_A9:S;A31:S | CHEMBL2106469 | 3 | 1 | 18,879 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n 6.6524 1.6382 2.8823 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2467 0.7092 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1590 0.0387 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8003 -0.7603 0.2477 C ... |
CHEMBL2106469::en1_A9:S;A31:R | CHEMBL2106469 | 1 | 2 | 18,880 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n -7.2427 -1.3744 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2383 -1.1590 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9919 -1.7179 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9848 -1.3570 -0.9057 C ... |
CHEMBL2106427::en0_A2:S;A3:R;A5:S;A7:S;A9:S;A14:R;A15:R;A18:S;A20:S;A30:S;A32:S;A37:S | CHEMBL2106427 | 0 | 1 | 18,882 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -9.9309 0.1989 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6407 0.0732 -1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4712 -0.0521 -0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0\n -7.2795 -1.6133 -0.5074 C ... |
CHEMBL2106469::en0_A9:R;A31:R | CHEMBL2106469 | 0 | 2 | 18,883 | [
"\n RDKit 3D\n\n 56 61 0 0 0 0 0 0 0 0999 V2000\n 6.9385 0.2823 2.8408 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1419 -0.1682 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9127 -1.2821 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1190 -1.6232 0.5890 C ... |
CHEMBL2106427::en1_A2:S;A3:S;A5:S;A7:R;A9:S;A14:S;A15:R;A18:S;A20:R;A30:S;A32:R;A37:R | CHEMBL2106427 | 1 | 2 | 18,885 | [
"\n RDKit 3D\n\n 83 88 0 0 0 0 0 0 0 0999 V2000\n -9.4998 0.9442 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0847 1.1728 0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1877 0.4386 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0\n -6.6279 -0.6812 -0.3172 C ... |
CHEMBL2106475::en1_A6:R;A10:S;A14:S;A26:S | CHEMBL2106475 | 1 | 1 | 18,887 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -6.3311 -1.6565 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5105 -0.4743 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6891 0.3626 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2253 0.3265 -0.5424 O ... |
CHEMBL2106477::en1_A9:R;A13:R;A23:S | CHEMBL2106477 | 1 | 2 | 18,888 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -6.1325 0.3544 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6146 -0.2250 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5531 0.7861 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5616 2.0982 0.6381 C ... |
CHEMBL2106477::en2_A9:S;A13:S;A23:S | CHEMBL2106477 | 2 | 3 | 18,890 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.8577 0.3026 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4941 -0.0546 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3353 0.2055 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3119 0.4461 1.1736 C ... |
CHEMBL2106477::en0_A9:S;A13:R;A23:S | CHEMBL2106477 | 0 | 3 | 18,893 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.1693 -0.4604 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9391 -0.2254 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9642 0.1063 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0899 -0.2020 -1.0931 C ... |
CHEMBL2106451::en2_A21:R;A33:R;A35:R;A37:R;A39:R;A41:S;A43:S | CHEMBL2106451 | 2 | 4 | 18,896 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -7.1956 -0.9927 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7182 -1.2052 1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1914 -1.6223 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8954 -2.3292 -0.6747 C ... |
CHEMBL2106447::en1_A3:R;A5:S;A20:S;A22:R;A31:R;A33:R;A34:R;A37:S | CHEMBL2106447 | 1 | 2 | 18,900 | [
"\n RDKit 3D\n\n 76 81 0 0 0 0 0 0 0 0999 V2000\n 0.6418 5.4806 3.1518 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7647 4.3995 2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2581 4.1151 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1269 3.2247 0.1915 C ... |
CHEMBL2106475::en2_A6:S;A10:R;A14:S;A26:S | CHEMBL2106475 | 2 | 1 | 18,902 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 4.6288 2.3995 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3391 2.5361 0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5789 1.7689 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7332 0.6425 0.8029 O ... |
CHEMBL2106447::en2_A3:S;A5:R;A20:R;A22:R;A31:R;A33:R;A34:R;A37:S | CHEMBL2106447 | 2 | 2 | 18,903 | [
"\n RDKit 3D\n\n 76 81 0 0 0 0 0 0 0 0999 V2000\n -0.8621 5.7580 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8784 4.0777 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1182 3.4492 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0705 1.9041 1.9516 C ... |
CHEMBL2106477::en4_A9:S;A13:R;A23:R | CHEMBL2106477 | 4 | 3 | 18,905 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n -5.8060 1.3080 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3166 0.9578 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9121 0.3245 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7532 -0.6346 -0.8176 C ... |
CHEMBL2106477::en3_A9:R;A13:S;A23:S | CHEMBL2106477 | 3 | 3 | 18,908 | [
"\n RDKit 3D\n\n 42 44 0 0 0 0 0 0 0 0999 V2000\n 5.5891 1.5688 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3844 0.7129 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7568 0.0279 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2052 -0.6237 2.1733 C ... |
CHEMBL2106447::en0_A3:S;A5:S;A20:S;A22:R;A31:R;A33:R;A34:R;A37:S | CHEMBL2106447 | 0 | 3 | 18,911 | [
"\n RDKit 3D\n\n 76 81 0 0 0 0 0 0 0 0999 V2000\n 3.9004 0.4043 -4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0755 0.9091 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3419 0.5122 -2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5132 1.1894 -1.2534 C ... |
CHEMBL2106403::en0_A2:S;A6:S;A8:R;A10:S;A12:R;A16:R;A18:R;A21:R;A23:S;A25:S;A27:R;A30:S;A34:S;A36:S;A40:R;A45:R;A47:S;A49:R | CHEMBL2106403 | 0 | 1 | 18,914 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -5.1919 -4.0596 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9590 -3.0790 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1964 -1.8253 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.0372 -1.3796 -1.3759 O ... |
CHEMBL2106451::en0_A21:R;A33:S;A35:R;A37:R;A39:R;A41:S;A43:S | CHEMBL2106451 | 0 | 2 | 18,915 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n 2.2283 -3.6477 7.3327 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8273 -3.0181 6.4075 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7601 -2.0592 6.6017 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.1403 -2.0709 7.8060 C ... |
CHEMBL2106475::en3_A6:R;A10:R;A14:S;A26:S | CHEMBL2106475 | 3 | 1 | 18,917 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n -6.7427 0.0738 2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9662 0.8307 3.0899 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5676 0.9255 3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9031 1.3241 1.8407 O ... |
CHEMBL2106475::en4_A6:S;A10:S;A14:R;A26:S | CHEMBL2106475 | 4 | 1 | 18,918 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.7549 -0.2761 2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5831 -0.4329 1.7566 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9884 1.0293 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9705 0.9891 0.9680 O ... |
CHEMBL2106475::en0_A6:S;A10:S;A14:S;A26:S | CHEMBL2106475 | 0 | 1 | 18,919 | [
"\n RDKit 3D\n\n 58 61 0 0 0 0 0 0 0 0999 V2000\n 6.2794 2.6501 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6931 1.7779 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5033 0.6573 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5927 0.4426 0.1311 O ... |
CHEMBL2106451::en3_A21:S;A33:R;A35:R;A37:R;A39:R;A41:S;A43:S | CHEMBL2106451 | 3 | 4 | 18,920 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -7.0145 -2.5057 3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7020 -2.4896 2.7355 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1715 -3.2253 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7281 -4.4807 1.6881 C ... |
CHEMBL2106381::en4_A1:S;A4:S;A22:R;A23:S;A26:S | CHEMBL2106381 | 4 | 17 | 18,924 | [
"\n RDKit 3D\n\n 97102 0 0 0 0 0 0 0 0999 V2000\n -1.2657 -0.3376 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5558 0.6063 -0.9060 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.0441 2.0207 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3278 1.6648 0.4883 C ... |
CHEMBL210651::en2_A5:S;A8:R | CHEMBL210651 | 2 | 2 | 18,941 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.9125 0.7154 0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5639 0.0909 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2508 -1.0734 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8619 -1.4473 -0.2510 C ... |
CHEMBL210651::en1_A5:R;A8:S | CHEMBL210651 | 1 | 1 | 18,943 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -5.1180 -0.1797 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6959 -0.4801 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8030 0.3802 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3879 0.1901 0.7070 C ... |
CHEMBL2106399::en1_A2:R;A3:R;A5:S;A7:R;A9:S;A11:S;A13:R;A16:R;A24:S;A27:S;A31:S;A33:S;A38:S;A40:R;A47:S;A53:R | CHEMBL2106399 | 1 | 3 | 18,944 | [
"\n RDKit 3D\n\n122124 0 0 0 0 0 0 0 0999 V2000\n -2.1104 -1.2225 3.8229 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5988 -1.7539 2.6883 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5665 -0.6551 2.2248 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.9505 0.4456 1.3009 C ... |
CHEMBL210651::en3_A5:R;A8:R | CHEMBL210651 | 3 | 2 | 18,947 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.7997 -0.5179 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4421 -0.3076 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3226 -0.9766 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9937 -0.5088 0.0393 C ... |
CHEMBL210651::en0_A5:S;A8:S | CHEMBL210651 | 0 | 1 | 18,949 | [
"\n RDKit 3D\n\n 26 27 0 0 0 0 0 0 0 0999 V2000\n -4.2660 1.8346 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1092 0.8200 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0960 1.1447 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9508 0.2657 -0.9917 C ... |
CHEMBL2106499::en3_A3:R;A8:S;A10:R;A20:R | CHEMBL2106499 | 3 | 2 | 18,950 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 5.3555 0.0316 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9833 0.1665 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7788 1.8896 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7105 -0.2027 0.9425 C ... |
CHEMBL2106499::en1_A3:R;A8:R;A10:R;A20:R | CHEMBL2106499 | 1 | 2 | 18,952 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -5.2598 0.6073 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2738 -0.6118 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0793 -1.4702 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1615 -1.0872 -0.4593 C ... |
CHEMBL2106499::en2_A3:S;A8:S;A10:R;A20:R | CHEMBL2106499 | 2 | 2 | 18,954 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -4.3427 -1.1035 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1869 0.0240 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5594 0.7390 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3204 1.2851 -0.3994 C ... |
CHEMBL2106499::en4_A3:S;A8:R;A10:S;A20:R | CHEMBL2106499 | 4 | 2 | 18,956 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -4.5884 -0.3188 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6476 0.7165 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9932 0.9629 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4318 0.9523 -0.6042 C ... |
CHEMBL2106506::en0_A3:R;A5:R;A7:R;A9:R;A11:R | CHEMBL2106506 | 0 | 1 | 18,958 | [
"\n RDKit 3D\n\n 29 27 0 0 0 0 0 0 0 0999 V2000\n -4.1314 1.1847 -0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6515 0.4777 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8290 0.9882 1.8235 O 0 0 0 0 0 1 0 0 0 0 0 0\n -2.5120 -0.5617 0.5226 C ... |
CHEMBL2106499::en0_A3:S;A8:R;A10:R;A20:R | CHEMBL2106499 | 0 | 3 | 18,959 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n -4.8710 0.1619 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9490 0.7448 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8329 1.7947 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9734 -0.0384 1.4443 C ... |
CHEMBL2106397::en1_A2:S;A6:S;A8:R;A10:R;A12:S;A16:S;A18:S;A21:S;A23:R;A25:R;A27:R;A30:R;A34:R;A36:R;A40:R;A46:R;A48:S;A50:R | CHEMBL2106397 | 1 | 1 | 18,962 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n 2.7975 -5.1894 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8702 -4.5996 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.8368 -2.8708 0.5223 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.3032 -2.3098 -0.6311 O ... |
CHEMBL2106432::en2_A1:R;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106432 | 2 | 7 | 18,963 | [
"\n RDKit 3D\n\n 93 98 0 0 0 0 0 0 0 0999 V2000\n 0.5945 2.1955 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1697 1.2563 0.8544 C 0 0 2 0 0 0 0 0 0 0 0 0\n 2.5142 2.0456 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6128 0.8910 1.1847 C ... |
CHEMBL2106506::en1_A3:S;A5:R;A7:R;A9:R;A11:R | CHEMBL2106506 | 1 | 1 | 18,970 | [
"\n RDKit 3D\n\n 29 28 0 0 0 0 0 0 0 0999 V2000\n -3.7093 -0.7005 1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6888 -0.1984 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4009 -0.1028 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.3699 0.9913 0.7319 C ... |
CHEMBL2106403::en4_A2:S;A6:R;A8:S;A10:S;A12:R;A16:S;A18:R;A21:R;A23:S;A25:S;A27:S;A30:R;A34:S;A36:R;A40:S;A45:S;A47:S;A49:S | CHEMBL2106403 | 4 | 1 | 18,971 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -5.6781 -0.3124 -3.4404 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2861 -0.7412 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4778 -0.8241 -1.1057 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.2002 -0.4490 -0.4383 O ... |
CHEMBL2106506::en3_A3:S;A5:S;A7:R;A9:R;A11:R | CHEMBL2106506 | 3 | 2 | 18,972 | [
"\n RDKit 3D\n\n 29 27 0 0 0 0 0 0 0 0999 V2000\n -2.9570 -1.5010 -1.7520 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2735 -0.6454 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8479 0.5300 -1.5204 O 0 0 0 0 0 1 0 0 0 0 0 0\n -2.6728 -0.4422 0.4279 C ... |
CHEMBL2106506::en2_A3:R;A5:S;A7:R;A9:R;A11:R | CHEMBL2106506 | 2 | 2 | 18,974 | [
"\n RDKit 3D\n\n 29 28 0 0 0 0 0 0 0 0999 V2000\n 1.1041 2.2130 -0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1442 1.2259 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7537 1.1429 -1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6418 0.5470 0.7074 C ... |
CHEMBL2106403::en3_A2:R;A6:S;A8:R;A10:S;A12:R;A16:S;A18:R;A21:S;A23:S;A25:S;A27:R;A30:R;A34:R;A36:S;A40:R;A45:S;A47:S;A49:S | CHEMBL2106403 | 3 | 2 | 18,976 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -3.2459 -1.3309 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3197 -1.0341 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3486 -1.3141 0.2497 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1433 -0.8395 -0.4922 O ... |
CHEMBL2106432::en0_A1:R;A3:R;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106432 | 0 | 8 | 18,978 | [
"\n RDKit 3D\n\n 93 98 0 0 0 0 0 0 0 0999 V2000\n 2.1264 1.9610 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6267 0.7964 1.4354 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.1675 0.8946 1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5558 -0.6228 1.7491 C ... |
CHEMBL2106397::en3_A2:S;A6:S;A8:S;A10:S;A12:R;A16:R;A18:S;A21:R;A23:S;A25:S;A27:R;A30:S;A34:R;A36:R;A40:S;A46:R;A48:S;A50:S | CHEMBL2106397 | 3 | 1 | 18,986 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -5.0147 3.9346 2.6048 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1742 4.1068 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7744 3.0799 0.6198 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6949 2.3127 1.3434 O ... |
CHEMBL2106403::en2_A2:S;A6:R;A8:R;A10:S;A12:R;A16:S;A18:R;A21:R;A23:S;A25:S;A27:S;A30:S;A34:S;A36:R;A40:R;A45:S;A47:S;A49:R | CHEMBL2106403 | 2 | 2 | 18,987 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -3.8403 0.4535 -1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9708 -1.1975 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0874 -1.1141 0.1179 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.7680 -0.7885 0.7559 O ... |
CHEMBL2106403::en1_A2:S;A6:S;A8:S;A10:R;A12:S;A16:R;A18:S;A21:R;A23:R;A25:S;A27:R;A30:S;A34:S;A36:S;A40:R;A45:S;A47:S;A49:S | CHEMBL2106403 | 1 | 1 | 18,989 | [
"\n RDKit 3D\n\n118120 0 0 0 0 0 0 0 0999 V2000\n -3.1315 3.1102 4.0673 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1946 3.8892 3.3690 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9683 3.6831 1.9008 C 0 0 2 0 0 0 0 0 0 0 0 0\n -1.0568 2.4744 1.8494 O ... |
CHEMBL2106506::en4_A3:R;A5:R;A7:S;A9:R;A11:R | CHEMBL2106506 | 4 | 2 | 18,990 | [
"\n RDKit 3D\n\n 29 28 0 0 0 0 0 0 0 0999 V2000\n -3.2910 -0.4561 1.2288 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9704 0.5202 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7953 1.7280 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5741 0.8323 -0.5456 C ... |
CHEMBL2106484::en4_A4:S;A10:R;A11:R;A14:R;A16:R;A19:R;A27:S | CHEMBL2106484 | 4 | 1 | 18,992 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 8.0317 -0.6055 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1160 -0.0886 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4079 1.0171 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0047 -0.4063 0.7459 O ... |
CHEMBL2106451::en1_A21:S;A33:S;A35:R;A37:R;A39:R;A41:S;A43:S | CHEMBL2106451 | 1 | 4 | 18,993 | [
"\n RDKit 3D\n\n 77 81 0 0 0 0 0 0 0 0999 V2000\n -7.7307 -2.5948 -3.0354 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4281 -2.4682 -2.2982 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9297 -3.0247 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5132 -4.1965 -0.8478 C ... |
CHEMBL2106484::en0_A4:S;A10:R;A11:S;A14:R;A16:R;A19:R;A27:S | CHEMBL2106484 | 0 | 1 | 18,997 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 7.5962 -2.2403 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9257 -1.2110 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4603 0.0444 -0.4208 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7226 -1.2467 -0.0402 O ... |
CHEMBL2106399::en4_A2:R;A3:S;A5:S;A7:R;A9:S;A11:R;A13:S;A16:S;A24:R;A27:S;A31:R;A33:S;A38:S;A40:R;A47:R;A53:S | CHEMBL2106399 | 4 | 3 | 18,998 | [
"\n RDKit 3D\n\n122124 0 0 0 0 0 0 0 0999 V2000\n 3.6700 2.6452 2.9321 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2079 2.2761 1.7467 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8516 1.4664 0.9649 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.9671 0.2117 0.9589 C ... |
CHEMBL2106432::en4_A1:R;A3:R;A4:R;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106432 | 4 | 9 | 19,001 | [
"\n RDKit 3D\n\n 93 98 0 0 0 0 0 0 0 0999 V2000\n 1.5808 3.9076 2.5267 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7112 2.6016 2.6171 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.7470 2.9339 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5436 1.5385 1.4748 C ... |
CHEMBL2106397::en4_A2:S;A6:R;A8:S;A10:S;A12:S;A16:S;A18:S;A21:R;A23:R;A25:S;A27:R;A30:R;A34:R;A36:S;A40:R;A46:R;A48:S;A50:S | CHEMBL2106397 | 4 | 1 | 19,010 | [
"\n RDKit 3D\n\n123125 0 0 0 0 0 0 0 0999 V2000\n -5.4602 0.1901 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2917 -1.2850 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5310 -0.8327 0.6775 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.0721 -0.5081 0.4626 O ... |
CHEMBL2106484::en2_A4:S;A10:S;A11:S;A14:R;A16:R;A19:R;A27:S | CHEMBL2106484 | 2 | 1 | 19,011 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 4.7413 2.4160 2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2989 1.5217 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4734 1.4603 1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.3879 1.4504 0.8434 O ... |
CHEMBL2106484::en3_A4:R;A10:S;A11:S;A14:R;A16:R;A19:R;A27:S | CHEMBL2106484 | 3 | 1 | 19,012 | [
"\n RDKit 3D\n\n 64 67 0 0 0 0 0 0 0 0999 V2000\n 7.6737 -2.0416 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3548 -2.4692 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9619 -3.2969 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7394 -1.1785 0.8914 O ... |
CHEMBL2106432::en3_A1:S;A3:S;A4:S;A13:S;A15:S;A17:R;A20:S;A22:R | CHEMBL2106432 | 3 | 11 | 19,013 | [
"\n RDKit 3D\n\n 93 98 0 0 0 0 0 0 0 0999 V2000\n 1.5740 -5.4111 -2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5325 -4.3434 -1.2626 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.8828 -3.5764 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7488 -2.0961 -0.7562 C ... |
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