CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,073,615 | O=c1[nH][se]c2cccc(-c3ccccc3)c12 |
10,899,012 | C=C(C)c1ccccc1[N+](=O)[O-] |
154,204,344 | CCc1c[nH]c(=O)n(C2C[C@H](O)[C@@H](CO)O2)c1=O |
3,292,276 | Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)CSc1ccc(Cl)cc1 |
146,392,908 | Cc1nn(C)c(F)c1SF |
70,280,672 | CCc1cc(Nc2cc(C(=O)O)ccc2C(=O)O)n[nH]1 |
125,966,792 | Fc1cccc(/N=C/c2ccc(N3CCCCC3)cc2)c1 |
154,946,778 | CC(=O)NC(C)COc1cnc(Oc2ccc3c(c2Cl)NC(C(C)C)S3)cn1 |
13,525,227 | CCCCNC[C@H](O)[C@H]1COc2ccccc2O1 |
136,762,303 | Cc1ncn(CCNC(=O)[C@H](C)Sc2nc3ccccc3c(=O)[nH]2)c1C |
53,602,279 | Cc1occc1C(=O)NC1CCN(c2snc3ccccc23)CC1 |
86,652,985 | O=C(O)/C=C/c1cccc(/C=C/C(=O)NOC2CCCCO2)c1 |
19,033,010 | COc1ccc(C(O)C(=O)O)c(O)c1 |
1,892,957 | CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 |
117,652,795 | CNC(=O)C1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)C(NC)C1 |
28,354,802 | Cc1ccc2[nH]nc(C(=O)N3CCN(c4cnn(C)c(=O)c4)CC3)c2c1 |
95,288,988 | COC(=O)[C@@H](c1cc(F)ccc1F)N(C)C(=O)c1cccs1 |
126,223,988 | Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1 |
60,041,357 | CN1C(=O)CCCc2cc(NC(=S)NC(C)(C)C)c(O)cc21 |
1,215,966 | Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1 |
141,897,121 | O=C1NC2CCCCC2C1CCCN1CCN(C2CCCCC2)CC1 |
123,815,933 | O=C(NCCOCC1CCCCC1)C1=NC2CCCCC2O1 |
123,302,804 | Cc1ccc(Cl)cc1-c1cc(B2OC(C)(C)C(C)(C)O2)cn1C(=O)OC(C)(C)C |
166,695,863 | C/N=C(/C=C(\N)CSCc1nn(C)c(C)c1-c1c(Cl)ccc2c1c(C)c(C(=O)OC)n2CCCOc1cccc2ccccc12)CS |
145,187,338 | C=CC(=O)N(C)C1CCC(n2cc(Nc3cn(C)nc3CCC)c3ncn(C4CCC4)c3c2=O)C1.CC.CC |
67,587,575 | COc1ccccc1N1CCN(CCN(C(N)=O)C2(C)CCCCC2)CC1 |
157,283,645 | CC(=O)CCCc1ccc(OC2CCC(OCc3ccccc3Cl)CC2)cc1-c1cccc(F)c1 |
170,080,268 | Cc1cccc2c1CN([C@H]1CCc3nn(-c4ccccc4Cl)c(C)c3C1)C2 |
132,147,011 | O=C(O)c1c(CO)c2cc(O)c1o2 |
92,599,362 | Cc1noc2nc([C@H]3CCCN(Cc4cccc(F)c4)C3)cc(C(F)F)c12 |
165,173,894 | [C-]#[N+]C[C@H]1CN(c2nc(OCCN(C)CC3CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F |
156,849,372 | CC.COCCNCCC(C)C |
140,834,643 | C(=C/c1ccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c2ccccc12)\c1ccc(-c2ccccc2)cc1 |
20,639,626 | CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCC1CCNCC1 |
70,208,384 | [H]/N=C(\N)c1ccc2c(OC(=O)C(F)(F)F)c(C(=O)Nc3cccc(OCC)c3)ccc2c1 |
89,138,696 | [B]c1ccc2c3ccc(-n4nnc5ccccc54)cc3c3nccnc3c2c1 |
10,562,483 | O=c1ccc(-c2ccccc2F)c(O)c(O)c1O |
88,219,451 | C=C(/C=C\C(Cl)=C/N)OCC1CCN(C(=O)c2ccc(-c3nc(C)no3)cc2)CC1c1ccc(OC)cc1 |
39,531,913 | Cc1cccc(-c2nc(CSc3nnc(C)s3)no2)c1 |
159,504,771 | CC(=C(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C.CC(=C(c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C)c1c(C)c(C)c(C)c(C)c1C.CC(C)=C(C)c1c(C)c(C)c(C)c(C)c1C.CC(C)=C(C)c1c(C)c(C)c(C)c(C)c1C.CC(C)=C(C)c1c(C)c(C)c(C)c(C)c1C |
5,296,993 | O=C(NCC1CCCCC1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1 |
59,883,053 | Cc1noc(=O)n1CC/C(F)=C(\F)CBr |
22,732,281 | COc1cc2c(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)ncnc2cc1OCC1CCCN(C)C1 |
89,501,135 | CC1(C)Cc2ccc(Br)cc2C12C=C(F)C(=O)N2 |
134,412,292 | CCOC(=O)c1cccc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2ccccc2F)c1 |
169,896,529 | CC(C)c1cccc(C(C)C)c1-n1c(=Nn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)n(-c2c(C(C)C)cccc2C(C)C)c2ncccc21 |
140,667,676 | Cc1cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nn1NC(=O)c1ccncn1 |
56,974,603 | CC1(C)CCCc2sn(CSc3ccccc3)c(=O)c21 |
124,626,014 | C[C@H]1CNCCN1S(=O)(=O)Cc1cccc(F)c1 |
2,766,929 | CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1 |
90,955,162 | FC(F)(F)c1ccc(-c2ccccc2)o1 |
371,543 | COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O |
90,094,734 | Cc1cc(C)c(C(=O)P(C(=O)c2c(C)cc(C)cc2C)/C(=C\C(=O)O)C(=O)O)c(C)c1 |
129,168,699 | Cc1nn(CCC(C)c2c(C)nn(CCC(C)c3ccnn3C)c2C)cc1C(C)C |
98,630,861 | C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 |
157,966,874 | C=CC[C@@H]1O[C@H](C[C@H](O)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.C=CC[C@@H]1O[C@H](C[C@H]2CCC(C)(C)O2)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.COC(C)(C)C |
20,920,142 | Cc1cccc(CNC(=O)c2ccc(CN3C(=O)CCn4nc(-c5ccccc5)cc43)cc2)c1 |
97,823,409 | CN(C)Cc1cccc(C(=O)N[C@H](c2cccc(C(F)(F)F)c2)c2ncn[nH]2)c1 |
89,844,696 | CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)C3CC[C@@H]4[C@@]5(COC[C@@]4(C)C(OC[C@@](C)(C(C)C)N(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O |
14,987,025 | CCN(Cc1ccccc1)c1nc(N2CC(C)OC(C)C2)nc2nc(N3CC(C)OC(C)C3)c(-c3ccccc3)nc12 |
160,144,248 | Cc1ccc(Br)cc1C(=O)O.Cc1ccc(Br)cc1Cc1ccc(-c2ccc(F)s2)s1 |
161,074,033 | CN(C)c1nc2cc(N3CCc4[nH]c5cc(F)ccc5c4C3)ccc2s1.COc1ccc2[nH]c3c(c2c1)CN(c1ccc2nc(N4CCOCC4)oc2c1)CC3.COc1ccc2[nH]c3c(c2c1)CN(c1ccc2nc(N4CCOCC4)sc2c1)CC3.COc1ccc2c(c1)c1c(n2C)CCN(c2ccc3nc(N4CCOCC4)oc3c2)C1.Fc1ccc2c3c([nH]c2c1)CCN(c1ccc2nc(N4CCOCC4)oc2c1)C3.Fc1ccc2c3c([nH]c2c1)CCN(c1ccc2nc(N4CCOCC4)sc2c1)C3.Fc1ccc2c3c([nH]c... |
131,730,822 | CCOC(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1 |
157,805,855 | CN(C)c1cc(-c2ccncc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(-c2ccsc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(-c2cncnc2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.CN(C)c1cc(C#N)c(O)c2c1C[C@H]1C[C@H]3[C@... |
100,660,052 | CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 |
87,320,126 | CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)cc2[nH]1)C(C)C |
88,078,929 | CCCCCCCCCCCOCCCOC=O |
71,027,206 | CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)N[C@H](c2nnc(NC(C)=O)o2)C(C)CC)CCc2[nH]c3c(I)cc(Cl)cc3c2C1 |
57,683,790 | CC(=O)OC(C)(CC(C(=O)OCC(F)(F)C(F)F)C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CC(C)(CC(C)c1ccc(CCO)cc1)C(=O)OCCCC(C)(C)[Si](C)(C)C |
20,941,793 | O=c1c(SCc2cccc(F)c2)nccn1-c1cccc(F)c1 |
100,105,453 | CCc1cccc(CC)c1NC(=O)[C@@H](CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O |
169,850,206 | C/N=C(/C=C\N)OCc1ccc(I)cc1F |
126,436,770 | Cc1cc(C)c2c(CC(=O)N3CCC[C@@H](CS(C)(=O)=O)C3)coc2c1 |
132,020,409 | Cc1c(C(O)CN2CCc3nc(-n4ccc5cc(C#N)ccc54)ncc3C2)ccc2c1COC2=O |
71,781,627 | Cn1cccc1C(O)CNS(=O)(=O)c1ccccc1Br |
125,903,948 | NC1=NC(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Br)c2)S1 |
145,065,424 | CC.CC(C)Br.CCC(=O)C1CCC2C3CCC4CC(C(F)(F)F)CCC4C3CCC12C |
6,430,237 | CCCCCCCC(C)O[Si](C)(C)C(C)(C)C |
124,505,783 | CC[C@@H](O)CN(C)[C@H]1CCN(C)C1=O |
161,506,347 | CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3cc5ccccc5n3CC(F)(F)CO4)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.FC1(F)COc2ccc(Br)cc2-c2cc3ccccc3n2C1 |
146,937,909 | c1ccc(N(CC2CO2)c2ccc3c(c2)Cc2cc(N(CC4CO4)c4ccccc4)ccc2-3)cc1 |
118,178,084 | Cc1nc(-c2ncn3c2Cc2c(C)nnn2-c2cc(F)ccc2-3)no1 |
53,887,229 | CC(C)(C)[Si](O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1C=CC1(COc2cccc(Cl)c2)OCCO1)(c1ccccc1)c1ccccc1 |
141,565,580 | COC(=O)CCCCc1ccc(NC(=O)N(CCO)C2CCN(Cc3ccccc3)CC2)cc1 |
163,615,759 | CC(=O)c1cnc(N(N)/C=C\N)c2ccccc12 |
42,667,690 | Nc1c2c(-c3ccccc3)nc(NCc3ccccn3)nc2nn1-c1ccc(Cl)cc1 |
5,306,291 | Cn1c(N)c(-c2c(-c3ccc4c(c3)OCCO4)[nH]c3c2c(=O)[nH]c(=O)n3C)c(=O)[nH]c1=O |
57,327,693 | O=C1c2ccc3c4c(ccc(c24)C(=O)N1CCCN=C=S)C(=O)N(CCCN=C=S)C3=O |
161,815,240 | BrB(Br)Br.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(OC)cc4ccccc24)C3)CC1.S.S |
60,095,235 | CN(C)C(=O)c1cc2c(C(=O)Nc3ccc(C#N)cc3C(=O)O)noc2cc1-c1ccccc1C(F)(F)F |
145,359,708 | CC(=O)Oc1ccc2c(c1)CC/C2=C1/N=C(C2=CC=CCC2)OC1=O |
87,790,833 | Cc1cccc(C(COS(C)(=O)=O)OC2CCCCO2)c1 |
167,120,646 | CN[C@@H]1C[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1n1ccc(=O)[nH]c1=O |
145,611,129 | O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)c1ccc2[nH]ncc2c1 |
100,706,002 | CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1C(C)C |
163,631,700 | FC(F)(F)c1ccc(Br)cc1.O=C(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 |
141,401,588 | O=CC1=CC2OC2(C=O)O1 |
53,742,279 | Cc1ccc(C=CC(=O)Nc2ccccc2SCCCN(C)C)cc1 |
169,933,988 | Cc1cc(-c2nc(C(=O)Nc3cc4cc(CCC(C)(C)O)nn4cc3C(C)(C)O)co2)ccn1 |
67,162,638 | CCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O |
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