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 |
|---|---|---|---|---|---|
CHEMBL2104010::en0_A7:R | CHEMBL2104010 | 0 | 5 | 14,159 | [
"\n RDKit 3D\n\n 66 69 0 0 0 0 0 0 0 0999 V2000\n 4.9635 -3.9542 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2915 -2.8366 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4904 -1.6333 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4252 -1.8577 -1.0078 C ... |
CHEMBL2103969::en3_A1:R;A27:R | CHEMBL2103969 | 3 | 11 | 14,164 | [
"\n RDKit 3D\n\n 92 93 0 0 0 0 0 0 0 0999 V2000\n 9.8068 2.7334 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5844 3.2227 -0.7892 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.6987 3.9838 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5920 2.3575 -0.7654 C ... |
CHEMBL2103987::en4_A6:R;A7:S;A10:S;A12:R;A15:S;A18:S | CHEMBL2103987 | 4 | 1 | 14,175 | [
"\n RDKit 3D\n\n 59 63 0 0 0 0 0 0 0 0999 V2000\n 4.5456 -1.0231 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4595 -0.4596 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7091 -0.2053 -2.5212 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2270 -0.8830 -0.6036 C ... |
CHEMBL2103982::en1_A4:S;A5:R;A9:R;A42:R | CHEMBL2103982 | 1 | 8 | 14,176 | [
"\n RDKit 3D\n\n 74 78 0 0 0 0 0 0 0 0999 V2000\n -9.7532 1.9728 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.6927 0.6971 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.3205 -0.4607 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1511 0.8332 -1.5908 S ... |
CHEMBL2103839::en4_A2:R;A4:R;A7:S;A9:S;A21:R;A25:S;A26:R;A29:R;A32:S;A38:R;A45:S;A50:S;A52:R;A57:S;A60:R | CHEMBL2103839 | 4 | 3 | 14,184 | [
"\n RDKit 3D\n\n153156 0 0 0 0 0 0 0 0999 V2000\n -7.3219 2.6679 2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3015 2.7003 1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3366 2.1641 0.8278 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.8401 2.7602 0.8104 C ... |
CHEMBL2104027::en1_A5:S;A17:S | CHEMBL2104027 | 1 | 1 | 14,187 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.0224 0.5378 -3.2533 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6201 0.3863 -3.4909 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8665 0.9985 -2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8246 2.0909 -1.8622 O ... |
CHEMBL2103998::en3_A3:S;A7:S;A8:S;A19:S;A30:S | CHEMBL2103998 | 3 | 1 | 14,188 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -3.0589 -5.3190 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8699 -4.0289 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5736 -2.9860 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3642 -1.5258 -0.7524 C ... |
CHEMBL2103998::en2_A3:R;A7:S;A8:S;A19:S;A30:S | CHEMBL2103998 | 2 | 1 | 14,189 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -2.5213 -5.1811 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0152 -4.2344 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7599 -2.7524 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2743 -1.6140 0.7903 C ... |
CHEMBL2103998::en1_A3:S;A7:R;A8:R;A19:R;A30:S | CHEMBL2103998 | 1 | 1 | 14,190 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -3.5844 -5.8088 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6899 -4.5576 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7443 -3.4222 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7110 -1.9690 -0.0693 C ... |
CHEMBL2104011::en0_A4:R;A10:R;A11:R;A21:R;A22:R;A25:S | CHEMBL2104011 | 0 | 1 | 14,191 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -3.3302 0.3152 2.9965 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6055 -0.0166 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7139 0.0178 1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4343 0.2928 0.8530 O ... |
CHEMBL2104027::en0_A5:R;A17:S | CHEMBL2104027 | 0 | 1 | 14,192 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.2614 2.3976 -2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4217 1.0050 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7942 0.8432 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3066 1.0915 -0.0158 O ... |
CHEMBL2104042::en3_A3:S;A8:S | CHEMBL2104042 | 3 | 1 | 14,193 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -0.0972 2.8955 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6566 1.8323 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9474 2.0501 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4072 0.8659 0.3485 C ... |
CHEMBL2104027::en2_A5:R;A17:R | CHEMBL2104027 | 2 | 1 | 14,194 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.8221 -2.0009 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5989 -2.7716 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6395 -1.4299 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5800 -0.9403 -1.6990 O ... |
CHEMBL2104027::en3_A5:S;A17:R | CHEMBL2104027 | 3 | 1 | 14,195 | [
"\n RDKit 3D\n\n 45 46 0 0 0 0 0 0 0 0999 V2000\n 3.5856 -2.7286 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0594 -1.5910 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6883 -1.2079 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1915 -2.0939 -1.0230 O ... |
CHEMBL2104023::en1_A1:R;A13:R | CHEMBL2104023 | 1 | 4 | 14,196 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 1.9310 1.0284 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8799 -0.0654 -0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.7136 -0.6699 -0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2462 -1.3524 0.6479 C ... |
CHEMBL2104042::en0_A3:R;A8:R | CHEMBL2104042 | 0 | 1 | 14,200 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -2.2125 2.3514 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4410 1.8502 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4484 2.8852 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4733 0.7853 -0.5929 C ... |
CHEMBL2104023::en0_A1:S;A13:R | CHEMBL2104023 | 0 | 4 | 14,201 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n -2.9266 -1.1862 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2236 -0.2391 -0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0\n -0.7765 -0.1889 -0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0808 0.9046 -0.1979 C ... |
CHEMBL2104023::en2_A1:S;A13:S | CHEMBL2104023 | 2 | 3 | 14,205 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 0.8512 1.7789 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9537 0.9614 -0.9673 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.4734 0.3304 -2.0177 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6551 -0.7978 -1.6680 C ... |
CHEMBL2104047::en1_A1:R | CHEMBL2104047 | 1 | 1 | 14,208 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n -3.4104 0.0657 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8440 -0.3554 0.7406 C 0 0 1 0 0 0 0 0 0 0 0 0\n -1.4561 -1.5477 0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8525 0.4130 -0.4101 C ... |
CHEMBL2104042::en1_A3:S;A8:R | CHEMBL2104042 | 1 | 1 | 14,209 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -1.0436 -0.9192 2.3997 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5086 -1.4299 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4360 -2.1459 1.4563 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0780 -0.7242 0.0895 C ... |
CHEMBL2104043::en0_A1:S;A13:S | CHEMBL2104043 | 0 | 2 | 14,210 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 3.6495 1.0189 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7525 -0.5331 0.2726 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.1572 -0.4237 -0.9457 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5739 -0.5250 -0.5110 C ... |
CHEMBL2104047::en0_A1:S | CHEMBL2104047 | 0 | 1 | 14,212 | [
"\n RDKit 3D\n\n 22 22 0 0 0 0 0 0 0 0999 V2000\n 1.8866 0.5643 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8151 -0.0761 0.5597 C 0 0 2 0 0 0 0 0 0 0 0 0\n 3.0428 -0.6411 0.9396 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6467 -0.6972 0.7085 C ... |
CHEMBL2104043::en1_A1:R;A13:S | CHEMBL2104043 | 1 | 2 | 14,213 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 4.3049 -2.0248 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8335 -0.9878 0.2022 C 0 0 1 0 0 0 0 0 0 0 0 0\n 5.1595 0.5456 0.2127 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7518 -0.2459 -0.5659 C ... |
CHEMBL2104043::en2_A1:S;A13:R | CHEMBL2104043 | 2 | 2 | 14,215 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 4.4558 -1.2862 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8536 -0.4059 -0.1281 C 0 0 2 0 0 0 0 0 0 0 0 0\n 4.8035 1.4031 -0.0525 S 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5772 0.0866 0.3838 C ... |
CHEMBL2104011::en1_A4:S;A10:R;A11:R;A21:R;A22:R;A25:S | CHEMBL2104011 | 1 | 1 | 14,217 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n 4.6160 0.7303 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8941 0.7255 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2502 1.6735 0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9241 0.1340 -0.8589 O ... |
CHEMBL2104043::en3_A1:R;A13:R | CHEMBL2104043 | 3 | 3 | 14,218 | [
"\n RDKit 3D\n\n 31 31 0 0 0 0 0 0 0 0999 V2000\n 4.0489 -1.0428 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3275 -0.0722 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0\n 3.8629 0.5190 -1.7155 S 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9634 -0.2554 0.0185 C ... |
CHEMBL2104042::en2_A3:R;A8:S | CHEMBL2104042 | 2 | 1 | 14,221 | [
"\n RDKit 3D\n\n 32 33 0 0 0 0 0 0 0 0999 V2000\n -0.0620 2.8047 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7652 1.8875 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.4107 2.4823 1.1021 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9807 0.6568 -0.4249 C ... |
CHEMBL2103998::en4_A3:R;A7:R;A8:R;A19:S;A30:S | CHEMBL2103998 | 4 | 1 | 14,222 | [
"\n RDKit 3D\n\n 69 73 0 0 0 0 0 0 0 0999 V2000\n -1.7764 5.8563 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.4785 4.3943 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1629 3.5677 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8891 2.2634 0.5898 C ... |
CHEMBL2104023::en3_A1:R;A13:S | CHEMBL2104023 | 3 | 4 | 14,223 | [
"\n RDKit 3D\n\n 48 49 0 0 0 0 0 0 0 0999 V2000\n 1.6625 1.7407 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7204 0.0707 0.0939 C 0 0 1 0 0 0 0 0 0 0 0 0\n 0.4925 -0.0006 -0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2377 -1.4421 -0.6892 C ... |
CHEMBL2103948::en2_A5:R;A19:R;A21:S;A23:S;A32:S;A36:S;A42:R;A57:R;A69:R;A70:S | CHEMBL2103948 | 2 | 5 | 14,227 | [
"\n RDKit 3D\n\n139149 0 0 0 0 0 0 0 0999 V2000\n 7.7096 -2.4492 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9432 -1.1362 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9226 -0.3812 -0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3061 -0.0160 0.3824 C ... |
CHEMBL2104011::en3_A4:S;A10:S;A11:R;A21:R;A22:R;A25:S | CHEMBL2104011 | 3 | 1 | 14,232 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.6673 -2.3961 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8103 -1.3107 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2434 -0.0273 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4011 -1.3229 0.6535 O ... |
CHEMBL2104011::en2_A4:R;A10:S;A11:R;A21:R;A22:R;A25:S | CHEMBL2104011 | 2 | 1 | 14,233 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -4.1414 1.3349 -2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1008 0.3498 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0493 0.2989 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.7455 0.1365 -0.9090 O ... |
CHEMBL2104011::en4_A4:R;A10:R;A11:S;A21:R;A22:R;A25:S | CHEMBL2104011 | 4 | 1 | 14,234 | [
"\n RDKit 3D\n\n 54 57 0 0 0 0 0 0 0 0999 V2000\n -5.0454 -2.1878 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1867 -1.3037 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1873 -0.8680 1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3224 -0.4642 -0.5081 O ... |
CHEMBL2104067::en1_A15:R;A19:R;A28:S | CHEMBL2104067 | 1 | 7 | 14,235 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -7.3581 3.1031 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5620 1.6928 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9326 1.7752 2.6621 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2649 0.5685 2.8486 N ... |
CHEMBL2103969::en1_A1:R;A14:R;A27:S | CHEMBL2103969 | 1 | 10 | 14,242 | [
"\n RDKit 3D\n\n 92 93 0 0 0 0 0 0 0 0999 V2000\n -8.6133 -0.7045 5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.2117 -0.4118 4.4572 C 0 0 1 0 0 0 0 0 0 0 0 0\n -10.2017 0.7217 4.7247 O 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0442 0.4376 3.5748 C ... |
CHEMBL2104067::en0_A15:S;A19:R;A28:S | CHEMBL2104067 | 0 | 5 | 14,252 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.0501 2.9668 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6761 1.4020 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9572 0.5760 1.1140 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5077 -0.5826 0.6602 N ... |
CHEMBL2104082::en1_A15:R;A17:S | CHEMBL2104082 | 1 | 7 | 14,257 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n -8.3477 -0.7745 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9799 -1.7946 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5594 -1.9657 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.2248 -0.8454 -1.1764 C ... |
CHEMBL2104067::en3_A15:R;A19:S;A28:S | CHEMBL2104067 | 3 | 4 | 14,264 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 10.0031 -0.3940 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6375 -0.3593 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0250 -0.0054 -0.5201 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8055 0.1558 -0.3942 N ... |
CHEMBL2104052::en1_A1:S;A10:R;A13:S;A19:R;A20:R | CHEMBL2104052 | 1 | 1 | 14,268 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -0.2792 2.8157 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3592 1.1971 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.9175 1.4815 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6660 0.0991 -0.1726 C ... |
CHEMBL2104067::en4_A15:S;A19:R;A28:R | CHEMBL2104067 | 4 | 4 | 14,269 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 5.6026 2.5101 1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5084 1.0947 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1425 0.1789 1.2808 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1307 -0.8181 0.3687 N ... |
CHEMBL2104067::en2_A15:S;A19:S;A28:S | CHEMBL2104067 | 2 | 4 | 14,273 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 8.4882 0.6294 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5616 0.5465 1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4723 1.3743 1.9128 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7969 1.3198 0.8247 N ... |
CHEMBL2104019::en0_A1:S;A4:S;A7:S;A10:R;A11:S;A14:S;A19:R;A24:R | CHEMBL2104019 | 0 | 1 | 14,277 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.7450 1.1564 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1353 0.3485 0.6297 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.3908 1.5272 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8043 1.6715 -0.8106 C ... |
CHEMBL2104019::en1_A1:R;A4:S;A7:S;A10:R;A11:S;A14:S;A19:R;A24:R | CHEMBL2104019 | 1 | 1 | 14,278 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.2576 -1.8458 0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0693 -0.6691 0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6562 0.6324 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2523 0.7494 1.1677 C ... |
CHEMBL2104052::en4_A1:R;A10:R;A13:R;A19:R;A20:R | CHEMBL2104052 | 4 | 1 | 14,279 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -0.3870 -2.4077 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5181 -1.6842 0.5164 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.3319 -0.4478 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3944 0.2041 0.4306 C ... |
CHEMBL2104052::en2_A1:R;A10:S;A13:S;A19:R;A20:R | CHEMBL2104052 | 2 | 1 | 14,280 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 0.8287 -2.4011 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.4825 -1.9533 -0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7276 -1.1872 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3883 -0.0324 -0.5746 C ... |
CHEMBL2104019::en2_A1:S;A4:R;A7:S;A10:R;A11:S;A14:S;A19:R;A24:R | CHEMBL2104019 | 2 | 1 | 14,281 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.3761 0.7182 -2.0875 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1862 -0.2219 -0.6421 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.8602 -1.3648 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.2823 -1.2702 -0.9897 C ... |
CHEMBL2103969::en2_A1:R;A14:S;A27:S | CHEMBL2103969 | 2 | 14 | 14,282 | [
"\n RDKit 3D\n\n 92 93 0 0 0 0 0 0 0 0999 V2000\n 6.8515 2.5949 -4.8424 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7849 0.9256 -4.3473 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.0165 0.5871 -3.8596 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8288 1.0175 -3.2744 C ... |
CHEMBL2104019::en3_A1:R;A4:R;A7:S;A10:R;A11:S;A14:S;A19:R;A24:R | CHEMBL2104019 | 3 | 1 | 14,296 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n 2.1205 -2.0522 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0362 -0.7702 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0\n 2.6578 -0.3253 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2634 -0.2951 1.5535 C ... |
CHEMBL2104082::en2_A15:S;A17:R | CHEMBL2104082 | 2 | 6 | 14,297 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n 10.1038 0.1022 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.9782 -0.3008 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7778 -0.5236 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6384 -0.7067 -1.0123 C ... |
CHEMBL2104052::en0_A1:R;A10:R;A13:S;A19:R;A20:R | CHEMBL2104052 | 0 | 1 | 14,303 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n 0.2696 -2.1584 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3407 -1.7688 -0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0\n 1.7985 -1.2844 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4819 -0.1312 -0.4255 C ... |
CHEMBL2104072::en1_A1:R;A18:S;A28:S | CHEMBL2104072 | 1 | 4 | 14,304 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 8.3130 0.4226 -2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5265 -0.5345 -1.2448 C 0 0 1 0 0 0 0 0 0 0 0 0\n 8.7599 0.6351 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.3533 1.6908 0.0193 O ... |
CHEMBL2104072::en0_A1:S;A18:S;A28:S | CHEMBL2104072 | 0 | 5 | 14,308 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 6.7173 0.9521 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5660 -0.0249 1.0242 C 0 0 2 0 0 0 0 0 0 0 0 0\n 5.9554 -0.8670 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1303 -1.3901 2.1610 O ... |
CHEMBL2104052::en3_A1:S;A10:S;A13:S;A19:R;A20:R | CHEMBL2104052 | 3 | 1 | 14,313 | [
"\n RDKit 3D\n\n 45 48 0 0 0 0 0 0 0 0999 V2000\n -0.3584 3.0900 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3851 1.6547 0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0\n 1.8797 1.8233 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6602 0.5308 -0.0121 C ... |
CHEMBL2104082::en0_A15:S;A17:S | CHEMBL2104082 | 0 | 7 | 14,314 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n 5.4374 -3.6323 2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7416 -3.5828 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3667 -2.2556 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4472 -0.9009 0.6499 C ... |
CHEMBL2104086::en0_A5:R;A7:R;A10:S;A12:S;A16:S | CHEMBL2104086 | 0 | 1 | 14,321 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.5998 -0.0391 -0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4281 -0.3455 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1768 -0.2465 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9563 -0.3637 1.8898 C ... |
CHEMBL2104033::en1_A4:S;A7:R;A9:R;A12:R;A14:S;A15:R;A25:R;A26:S;A28:S;A30:S | CHEMBL2104033 | 1 | 1 | 14,322 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -8.2734 -0.5476 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3609 -1.6187 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7647 -2.3393 -0.5815 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9918 -1.0123 -1.1689 O ... |
CHEMBL2104072::en3_A1:R;A18:R;A28:S | CHEMBL2104072 | 3 | 5 | 14,323 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 4.5660 0.3101 -3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4585 1.1136 -2.8468 C 0 0 1 0 0 0 0 0 0 0 0 0\n 4.9137 2.7339 -2.9110 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6601 3.7016 -2.8699 O ... |
CHEMBL2103834::en0_A2:S;A7:R;A12:R;A14:R;A16:R;A18:R;A20:S;A22:S;A24:R;A27:R;A35:S;A38:R;A42:R;A44:R;A49:S;A58:R;A61:R;A63:R;A65:R;A67:R;A70:R | CHEMBL2103834 | 0 | 7 | 14,328 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -6.2293 2.0405 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1229 1.1313 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4643 1.3781 0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.2185 0.9597 1.0254 O ... |
CHEMBL2104019::en4_A1:S;A4:S;A7:R;A10:R;A11:S;A14:S;A19:R;A24:R | CHEMBL2104019 | 4 | 1 | 14,335 | [
"\n RDKit 3D\n\n 57 60 0 0 0 0 0 0 0 0999 V2000\n -2.4848 1.5552 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1428 0.2968 -0.3155 C 0 0 2 0 0 0 0 0 0 0 0 0\n -2.6569 -0.8495 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0957 -0.9068 -0.9046 C ... |
CHEMBL2104072::en2_A1:S;A18:R;A28:S | CHEMBL2104072 | 2 | 7 | 14,336 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n 5.9295 -4.0303 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9844 -2.7000 -0.6826 C 0 0 2 0 0 0 0 0 0 0 0 0\n 7.3000 -1.9162 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1538 -2.5128 0.5871 O ... |
CHEMBL2104091::en1_A20:R | CHEMBL2104091 | 1 | 4 | 14,343 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -4.0769 4.3959 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9433 3.6127 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9287 2.8699 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1753 1.4307 0.2440 N ... |
CHEMBL2103834::en1_A2:S;A7:S;A12:R;A14:R;A16:R;A18:R;A20:R;A22:R;A24:S;A27:R;A35:R;A38:S;A42:S;A44:R;A49:S;A58:R;A61:R;A63:S;A65:R;A67:S;A70:R | CHEMBL2103834 | 1 | 6 | 14,347 | [
"\n RDKit 3D\n\n160163 0 0 0 0 0 0 0 0999 V2000\n -5.1190 -1.8445 5.1971 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4371 -1.1585 4.2106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7003 -1.4646 2.7919 C 0 0 2 0 0 0 0 0 0 0 0 0\n -3.4826 -1.2794 1.9316 O ... |
CHEMBL2103968::en1_A2:R;A6:S;A8:S;A10:R;A12:S;A16:S;A18:R;A21:R;A23:R;A25:S;A27:R;A30:S;A36:R;A38:S;A45:S;A47:R;A49:R | CHEMBL2103968 | 1 | 2 | 14,353 | [
"\n RDKit 3D\n\n121124 0 0 0 0 0 0 0 0999 V2000\n -3.3799 -3.2725 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5811 -4.4540 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8281 -3.9317 -0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0\n -2.3580 -2.6220 -0.4779 O ... |
CHEMBL2104091::en0_A20:S | CHEMBL2104091 | 0 | 7 | 14,355 | [
"\n RDKit 3D\n\n 70 73 0 0 0 0 0 0 0 0999 V2000\n -2.9945 3.3370 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1685 1.9780 2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0508 1.1050 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7486 0.3391 1.1941 N ... |
CHEMBL2104074::en2_A9:R;A11:R;A13:R;A16:R;A23:R | CHEMBL2104074 | 2 | 3 | 14,362 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 5.0024 3.9617 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7426 2.9347 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1053 3.0650 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.3380 2.0619 -0.3197 C ... |
CHEMBL2104074::en1_A9:S;A11:S;A13:R;A16:R;A23:R | CHEMBL2104074 | 1 | 3 | 14,365 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n -5.9441 3.9183 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0938 3.1380 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9288 3.9173 1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1673 1.9046 1.1620 C ... |
CHEMBL2104082::en3_A15:R;A17:R | CHEMBL2104082 | 3 | 9 | 14,368 | [
"\n RDKit 3D\n\n 65 64 0 0 0 0 0 0 0 0999 V2000\n -7.5863 2.3399 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9063 0.7542 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1200 0.4927 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5722 -1.0017 0.2953 C ... |
CHEMBL2104086::en1_A5:S;A7:R;A10:S;A12:S;A16:S | CHEMBL2104086 | 1 | 1 | 14,377 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 5.1176 0.4527 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8718 0.3288 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3033 1.4403 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0364 1.3974 -0.9852 C ... |
CHEMBL2104086::en2_A5:R;A7:S;A10:S;A12:S;A16:S | CHEMBL2104086 | 2 | 1 | 14,378 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.8050 -0.9354 0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.6210 -0.7328 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7013 -0.6420 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5241 -0.2543 1.1065 C ... |
CHEMBL2104074::en0_A9:R;A11:S;A13:R;A16:R;A23:R | CHEMBL2104074 | 0 | 3 | 14,379 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 6.4504 2.4143 -0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6397 2.8378 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8763 3.9435 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2973 2.9476 -0.7177 C ... |
CHEMBL2103948::en1_A5:R;A19:S;A21:R;A23:S;A32:S;A36:S;A42:S;A57:R;A69:S;A70:R | CHEMBL2103948 | 1 | 6 | 14,382 | [
"\n RDKit 3D\n\n139149 0 0 0 0 0 0 0 0999 V2000\n 9.1258 -2.0180 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9705 -1.9290 1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0704 -0.8912 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3469 0.3936 1.0452 C ... |
CHEMBL2104086::en3_A5:S;A7:S;A10:S;A12:S;A16:S | CHEMBL2104086 | 3 | 1 | 14,388 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.8652 -0.6406 1.0814 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7192 -0.4936 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5578 0.5518 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3628 0.8126 -0.6971 C ... |
CHEMBL2104086::en4_A5:R;A7:R;A10:R;A12:S;A16:S | CHEMBL2104086 | 4 | 1 | 14,389 | [
"\n RDKit 3D\n\n 32 34 0 0 0 0 0 0 0 0999 V2000\n 4.2291 0.4284 1.5237 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2479 -0.0211 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9125 -1.1413 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8803 -1.3265 -0.2404 C ... |
CHEMBL2104074::en4_A9:R;A11:S;A13:S;A16:R;A23:R | CHEMBL2104074 | 4 | 2 | 14,390 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 5.4202 0.7628 1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.4128 -0.1906 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7639 -1.1268 0.8914 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1960 0.1542 -0.5403 C ... |
CHEMBL2104074::en3_A9:S;A11:R;A13:R;A16:R;A23:R | CHEMBL2104074 | 3 | 3 | 14,392 | [
"\n RDKit 3D\n\n 57 59 0 0 0 0 0 0 0 0999 V2000\n 6.6811 2.9572 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2749 2.7493 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1038 4.0888 1.6839 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9457 1.7061 1.7372 C ... |
CHEMBL2104132::en1_A3:R;A11:S;A16:S | CHEMBL2104132 | 1 | 2 | 14,395 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -2.3739 2.4151 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0512 1.8688 -0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2699 3.2961 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2121 1.0353 0.5936 C ... |
CHEMBL2104132::en2_A3:S;A11:R;A16:S | CHEMBL2104132 | 2 | 1 | 14,397 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 0.2750 2.8701 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6814 1.7030 0.7886 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8496 2.6327 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.2362 0.8146 -0.1690 C ... |
CHEMBL2104132::en0_A3:S;A11:S;A16:S | CHEMBL2104132 | 0 | 1 | 14,398 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -0.8151 -1.8658 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3059 -2.1492 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0341 -2.9649 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.1362 -0.7322 0.5782 C ... |
CHEMBL2104104::en3_A2:S;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL2104104 | 3 | 1 | 14,399 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -5.6754 -1.1213 -1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.7061 -0.7572 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6621 0.2554 0.0707 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.6356 1.5547 -0.4173 O ... |
CHEMBL2104132::en3_A3:R;A11:R;A16:S | CHEMBL2104132 | 3 | 1 | 14,400 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n 0.6501 1.6607 1.8994 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0293 1.7588 0.7766 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6087 3.1539 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0000 0.8137 -0.1653 C ... |
CHEMBL2104126::en1_A4:S;A8:R;A11:R;A12:R;A22:R;A24:R;A27:S | CHEMBL2104126 | 1 | 1 | 14,401 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n -5.4427 1.8607 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.0912 1.1098 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4443 1.8571 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6555 0.1320 -0.3598 O ... |
CHEMBL2103968::en0_A2:R;A6:R;A8:S;A10:R;A12:R;A16:S;A18:R;A21:S;A23:R;A25:S;A27:S;A30:S;A36:R;A38:S;A45:S;A47:S;A49:R | CHEMBL2103968 | 0 | 2 | 14,402 | [
"\n RDKit 3D\n\n121124 0 0 0 0 0 0 0 0999 V2000\n -5.6765 3.7721 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3832 3.5261 -3.1289 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1087 3.2066 -2.4268 C 0 0 1 0 0 0 0 0 0 0 0 0\n -3.1632 1.7576 -2.1717 O ... |
CHEMBL2104132::en4_A3:S;A11:S;A16:R | CHEMBL2104132 | 4 | 1 | 14,404 | [
"\n RDKit 3D\n\n 41 42 0 0 0 0 0 0 0 0999 V2000\n -1.1582 -1.6645 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.9767 -2.0187 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.5492 -3.1244 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3809 -0.6972 0.4313 C ... |
CHEMBL2104140::en1_A9:R;A26:S | CHEMBL2104140 | 1 | 4 | 14,405 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -6.0840 -2.7522 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9566 -2.0469 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8259 -0.5305 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6959 0.1362 2.1507 C ... |
CHEMBL2104123::en0_A7:S;A9:R;A12:R;A13:S;A24:S;A26:S;A28:R;A31:S | CHEMBL2104123 | 0 | 2 | 14,409 | [
"\n RDKit 3D\n\n 62 65 0 0 0 0 0 0 0 0999 V2000\n 5.1970 -1.3940 2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1404 -0.7039 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0111 -0.6707 2.1879 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6594 0.5106 1.1693 O ... |
CHEMBL2104104::en0_A2:R;A6:R;A7:R;A15:R;A16:R;A19:S | CHEMBL2104104 | 0 | 1 | 14,411 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.0617 2.3977 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7741 1.0541 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6504 -0.1524 -0.2832 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5485 -0.8950 -1.0220 O ... |
CHEMBL2104152::en4_A7:R;A23:R | CHEMBL2104152 | 4 | 2 | 14,412 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 1.7968 -2.3215 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0509 -1.5423 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4125 -0.9737 -0.9503 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8967 -0.1754 -0.0699 C ... |
CHEMBL2104104::en2_A2:R;A6:S;A7:R;A15:R;A16:R;A19:S | CHEMBL2104104 | 2 | 1 | 14,414 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -3.2806 -1.9616 2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3080 -1.4178 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5466 -0.2942 0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5442 0.5241 0.7355 O ... |
CHEMBL2104072::en4_A1:S;A18:S;A28:R | CHEMBL2104072 | 4 | 6 | 14,415 | [
"\n RDKit 3D\n\n 67 69 0 0 0 0 0 0 0 0999 V2000\n -7.1903 -1.0611 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.7193 -1.3684 -1.1852 C 0 0 2 0 0 0 0 0 0 0 0 0\n -5.6411 -2.2797 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.1894 -3.3368 -2.1460 O ... |
CHEMBL2104104::en4_A2:R;A6:R;A7:S;A15:R;A16:R;A19:S | CHEMBL2104104 | 4 | 1 | 14,421 | [
"\n RDKit 3D\n\n 49 52 0 0 0 0 0 0 0 0999 V2000\n -4.2009 -0.5857 -2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8491 -0.6036 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7030 -0.1522 0.2479 C 0 0 2 0 0 0 0 0 0 0 0 0\n -4.5761 -0.9834 0.9227 O ... |
CHEMBL2104152::en1_A7:S;A23:R | CHEMBL2104152 | 1 | 2 | 14,422 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -7.0900 1.8615 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3964 0.7890 1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0080 1.0502 1.7858 N 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1902 0.2920 1.0196 C ... |
CHEMBL2104152::en3_A7:S;A23:S | CHEMBL2104152 | 3 | 2 | 14,424 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n 3.3494 1.6564 -3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1541 0.7053 -2.1604 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3741 0.5835 -1.1081 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.9695 -0.1180 -0.1370 C ... |
CHEMBL2104140::en0_A9:S;A26:S | CHEMBL2104140 | 0 | 3 | 14,426 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n 7.8804 -0.8804 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5938 -0.5657 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2996 0.7293 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3174 1.6191 -1.2370 C ... |
CHEMBL2104152::en0_A7:R;A23:R | CHEMBL2104152 | 0 | 3 | 14,429 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -6.9440 -0.9830 -1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5487 -1.4789 -1.1301 O 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6093 -0.4198 -1.7199 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2879 -0.6298 -1.4635 C ... |
CHEMBL2104126::en2_A4:R;A8:S;A11:R;A12:R;A22:R;A24:R;A27:S | CHEMBL2104126 | 2 | 1 | 14,432 | [
"\n RDKit 3D\n\n 60 63 0 0 0 0 0 0 0 0999 V2000\n 3.7525 3.4230 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8458 1.7623 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.8274 1.3802 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7579 1.4065 0.1437 O ... |
CHEMBL2104033::en0_A4:R;A7:R;A9:R;A12:R;A14:S;A15:R;A25:R;A26:S;A28:S;A30:S | CHEMBL2104033 | 0 | 2 | 14,433 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n 7.1441 2.9785 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9529 1.4892 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7380 1.2026 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9163 1.1211 -0.6346 O ... |
CHEMBL2104033::en2_A4:R;A7:S;A9:R;A12:R;A14:S;A15:R;A25:R;A26:S;A28:S;A30:S | CHEMBL2104033 | 2 | 1 | 14,435 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n -9.4492 2.4221 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1901 1.7057 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7356 2.3864 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0\n -7.5003 0.8274 -0.1039 O ... |
CHEMBL2104033::en3_A4:S;A7:S;A9:R;A12:R;A14:S;A15:R;A25:R;A26:S;A28:S;A30:S | CHEMBL2104033 | 3 | 1 | 14,436 | [
"\n RDKit 3D\n\n 81 84 0 0 0 0 0 0 0 0999 V2000\n 9.1462 2.2322 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9202 1.5697 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4606 2.0914 2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4295 0.9273 0.2297 O ... |
CHEMBL2104140::en3_A9:R;A26:R | CHEMBL2104140 | 3 | 3 | 14,437 | [
"\n RDKit 3D\n\n 51 54 0 0 0 0 0 0 0 0999 V2000\n -8.1496 0.5085 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.7012 0.0672 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3276 0.1963 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0906 0.1912 2.5166 C ... |
CHEMBL2104152::en2_A7:R;A23:S | CHEMBL2104152 | 2 | 4 | 14,440 | [
"\n RDKit 3D\n\n 46 48 0 0 0 0 0 0 0 0999 V2000\n -4.4122 -2.8575 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8256 -1.8224 0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7675 -0.7727 0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9790 0.3602 0.1071 C ... |
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