Unnamed: 0
int64 0
66.4k
| Drug1_ID
stringlengths 3
7
| Drug1_SMILES
stringlengths 1
1.49k
| Drug2_ID
stringlengths 3
7
| Drug2_SMILES
stringlengths 1
1.49k
| label
float64 0
1
|
---|---|---|---|---|---|
200 | 3312.0 | COc1cc(CC(C)N)cc2c1OCO2 | 2258.0 | CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F | 0 |
201 | DB01235 | N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | DB04920 | CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | 1 |
202 | DB00741 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | DB01045 | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C | 1 |
203 | 7829.0 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 1856.0 | C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O | 0 |
204 | DB00216 | CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | DB00673 | C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 1 |
205 | 7430.0 | C[C@@H]1C[C@@H](N(C)O)N[C@H]1C(=O)O | 6850.0 | c1ccc(C2CC2)c(OCC2=NCCN2)c1 | 0 |
206 | DB00387 | OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | DB01403 | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | 1 |
207 | 1813.0 | CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 | 6302.0 | O=c1nc[nH]c2c([C@@H]3O[C@H](CO)[C@H]4O[C@@H](CP(=O)(O)O)O[C@@H]34)c[nH]c12 | 0 |
208 | 6826.0 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C3[N+](=O)[O-] | 1500.0 | CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | 0 |
209 | 6200.0 | O=C1CCCON1Cc1cc(C(O)=NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F | 999.0 | C=C[C@H]1C2=Cc3c(C)c(CCC(=O)O)c4n3[Fe@]35N6C(=CC(=C1C)N23)[C@@H](C(=C)O)C(C)=C6C=c1c(C)c(CCC(=O)O)c(n15)=C4 | 0 |
210 | 2209.0 | CCOC(=O)CSCCC1NC(C(=O)O)CS1 | 4572.0 | NC(=O)c1cnccn1 | 0 |
211 | 430.0 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2cc(O)ccc2O1 | 3867.0 | CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1 | 0 |
212 | DB00310 | NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | DB04876 | N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 | 1 |
213 | DB00486 | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 | DB00831 | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 |
214 | DB00370 | CN1CCN2c3ncccc3Cc3ccccc3C2C1 | DB01080 | C=CC(N)CCC(=O)O | 1 |
215 | DB00864 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | DB01656 | O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 | 1 |
216 | 8415.0 | N[C@@H](CSCCC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O | 3290.0 | COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1 | 0 |
217 | DB05521 | CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 | DB09166 | CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl | 1 |
218 | 2155.0 | CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 6294.0 | OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
219 | 8183.0 | C=C1CS[C@H]([C@@H](C=O)N=C(O)/C(=N\OC)c2csc(=N)[nH]2)N=C1C(=O)O | 1402.0 | CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O | 0 |
220 | 7691.0 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O | 8630.0 | O=C[C@@H]1CCC(O)=N1 | 0 |
221 | DB00872 | Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2 | DB01253 | C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 1 |
222 | 2827.0 | Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1 | 1277.0 | Cc1ncc(CN=C(O)N(CCCl)N=O)c(=N)[nH]1 | 0 |
223 | DB00975 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | DB01203 | CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | 1 |
224 | DB00710 | CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O | DB00919 | CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 | 1 |
225 | DB00864 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | DB01254 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 | 1 |
226 | 1440.0 | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | 1132.0 | Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1 | 0 |
227 | DB01030 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | DB04817 | Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C | 1 |
228 | DB00409 | CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC | DB00454 | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | 1 |
229 | 1810.0 | CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O | 4058.0 | C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O | 0 |
230 | 2388.0 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C | 8015.0 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1 | 0 |
231 | DB00899 | CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1 | DB01173 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | 1 |
232 | DB00594 | NC(N)=NC(=O)c1nc(Cl)c(N)nc1N | DB00802 | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | 1 |
233 | 3661.0 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 9441.0 | [I-].[K+] | 0 |
234 | DB00199 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | DB00996 | NCC1(CC(=O)O)CCCCC1 | 1 |
235 | DB01393 | CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O | DB08860 | O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 | 1 |
236 | DB00201 | Cn1c(=O)c2c(ncn2C)n(C)c1=O | DB00717 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C | 1 |
237 | DB00501 | CN/C(=N/C#N)NCCSCc1nc[nH]c1C | DB09256 | O=c1[nH]c(=O)n(C2CCCO2)cc1F | 1 |
238 | 9628.0 | [Sb+5] | 7275.0 | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 | 0 |
239 | DB00503 | CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 | DB01118 | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 1 |
240 | 334.0 | CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N | 4696.0 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O | 0 |
241 | 5718.0 | O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 | 3733.0 | CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 | 0 |
242 | 5020.0 | NCCCSC[C@H](N)CO | 9050.0 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1I | 0 |
243 | DB00687 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | DB01203 | CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | 1 |
244 | 7457.0 | O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2ccccc2o1 | 4048.0 | C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N/OCCN)CC[C@@]43C)[C@@H]1CCC2=O | 0 |
245 | 4474.0 | N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)c1 | 5282.0 | N[C@H](C(=O)O)c1cc(O)cc(O)c1 | 0 |
246 | 6444.0 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1 | 2193.0 | CCOC(=O)c1ccc(OCCCC2CCN(c3ccc(C)nn3)CC2)cc1 | 0 |
247 | 3015.0 | CNCCCC[C@H](N)C(=O)O | 2400.0 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O | 0 |
248 | DB00346 | COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | DB00584 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | 1 |
249 | 1198.0 | Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O | 6655.0 | CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-] | 0 |
250 | DB00395 | CCCC(C)(COC(N)=O)COC(=O)NC(C)C | DB01173 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | 1 |
251 | 139.0 | CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2 | 8208.0 | CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2 | 0 |
252 | DB01072 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | DB04876 | N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 | 1 |
253 | 7223.0 | CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@@](=O)(O)C[C@H](C(=O)O)c1cccc(CN)c1 | 8224.0 | N#[N+]CC(=[OH+])[C@@H](Cc1ccccc1)[N-]C(=O)OCc1ccccc1 | 0 |
254 | DB01115 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | DB09282 | CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 | 1 |
255 | 945.0 | Cc1onc(O)c1C[C@H](N)C(=O)O | 796.0 | CC(O)C(=O)O | 0 |
256 | 5799.0 | O=C(O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(CC(=O)O)C2=O | 5093.0 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2 | 0 |
257 | 3754.0 | CSc1cccc(N(C)/C(N)=N/c2cc(SC)ccc2Cl)c1 | 2917.0 | Cn1nnc2c(C(N)=O)ncn2c1=O | 0 |
258 | 464.0 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | 3685.0 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 0 |
259 | 289.0 | CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21 | 6695.0 | NCC(=O)[O-].NCC(=O)[O-].[Fe+2] | 0 |
260 | 3815.0 | CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O | 4798.0 | Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 | 0 |
261 | 6510.0 | O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O | 4735.0 | Nc1ccc(O)cc1 | 0 |
262 | DB00368 | NC[C@H](O)c1ccc(O)c(O)c1 | DB00745 | NC(=O)CS(=O)C(c1ccccc1)c1ccccc1 | 1 |
263 | DB00363 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | DB00780 | NNCCc1ccccc1 | 1 |
264 | 8279.0 | O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1 | 4710.0 | Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 | 0 |
265 | 7510.0 | CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C | 8299.0 | C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F | 0 |
266 | 6927.0 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O | 7535.0 | CC(O)=NCCSSCCN=C(O)[C@H]1CC[C@@H](N=C(O)c2nccnc2C(=O)O)CC1 | 0 |
267 | 483.0 | CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O | 3110.0 | COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N | 0 |
268 | DB00561 | CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | DB00610 | C[C@H](N)[C@H](O)c1cccc(O)c1 | 1 |
269 | 7280.0 | N=C([O-])C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H]([O-])[C@@H]3[O-])[C@@H](O)[C@H]2O)C=C[C@@H]1n1cc2c(=S)n([C@H](C(=O)N3CCCCCC3)c3ccccc3)cnc2n1 | 7481.0 | O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F | 0 |
270 | DB00468 | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | DB00613 | CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O | 1 |
271 | DB00181 | NCC(CC(=O)O)c1ccc(Cl)cc1 | DB00875 | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 |
272 | 8730.0 | C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=N)nc1O | 5577.0 | O=C(Nc1ccc(Oc2ncccn2)cc1C(=O)O)c1ccc(Cl)cc1Cl | 0 |
273 | 5572.0 | O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)c(O)c1 | 7318.0 | O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CCO | 0 |
274 | 3023.0 | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 6677.0 | [Cr+3] | 0 |
275 | DB00213 | COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC | DB00530 | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | 1 |
276 | 5229.0 | N[C@@H](CCSC(F)F)C(=O)O | 3307.0 | C=Cc1ccc(O)c(OC)c1 | 0 |
277 | DB01036 | Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | DB06717 | C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 1 |
278 | 8761.0 | CC(O)=NC(O)=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 9469.0 | O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Mg+2] | 0 |
279 | DB00454 | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | DB00887 | CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | 1 |
280 | 2774.0 | Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21 | 2631.0 | CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1 | 0 |
281 | DB00682 | CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | DB00923 | NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12 | 1 |
282 | 6305.0 | OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O | 824.0 | CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CN)CC4)c3)c2C1 | 0 |
283 | DB00557 | OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | DB06690 | N#[N+][O-] | 1 |
284 | DB01609 | O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 | DB09075 | CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 | 1 |
285 | DB00213 | COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC | DB08934 | CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 | 1 |
286 | 7030.0 | O=C(O)C[C@H](N=C(O)CP(=O)(O)O)C(=O)O | 7675.0 | CC(O)=N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 0 |
287 | DB04845 | C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1 | DB06290 | COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(O)=NS(=O)(=O)C5CC5)N=C(O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C | 1 |
288 | DB01038 | CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2 | DB01242 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 1 |
289 | 139.0 | CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2 | 5768.0 | O=C(O)CCP(=O)(O)O | 0 |
290 | 6486.0 | O[C@H](CS)[C@H](O)CS | 2679.0 | CN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 0 |
291 | 40.0 | c1cn(CCCCCCn2ccnc2)cn1 | 5173.0 | N[C@@H](Cc1cccs1)C(=O)O | 0 |
292 | DB00829 | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | DB01403 | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | 1 |
293 | 5333.0 | O.O.O[Si](O)(O)O.O[Si](O)(O)O.O[Si](O)(O)O.[Na+].[Na+].[O-][Zr]([O-])(O)(O)(O)O | 3840.0 | C[C@H](O)[C@@H](C)O | 0 |
294 | DB00328 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | DB06696 | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O | 1 |
295 | 2380.0 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCN | 2195.0 | CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1 | 0 |
296 | 2979.0 | CNC1(C)C2CCC(C2)C1(C)C | 6372.0 | O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O | 0 |
297 | DB00258 | CC(=O)[O-].CC(=O)[O-].[Ca+2] | DB04825 | CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1 | 1 |
298 | 2843.0 | CN1CCC[C@H]1c1cccnc1 | 8314.0 | NC(=O)[C@@H](N)Cc1ccc(O)cc1 | 0 |
299 | DB00196 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | DB09401 | O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 | 1 |
Subsets and Splits