smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN=C1CS(=O)(=O)CN1N=C(C)N | CN=C1CS(=O)(=O)CN1N=C(C)N | true | CCC1CC(C)(C)CC1CC(C)C | N=C1CS(=O)(=O)CN1 | 204.255 | 51.1482 | -1.0053 | 4 | 1 | 25 | 88.12 |
CC1NC2C(=C)C3=C(C=CS3)C12N | C=C1c2sccc2C2(N)C(C)NC12 | false | CC1C2CCCC2C2(C)C(C)CC12 | C=C1c2sccc2C2CNC12 | 192.287 | 55.6041 | 1.2892 | 3 | 2 | 25 | 38.05 |
CC(O)C#CCNC1=C(N)SC=N1 | CC(O)C#CCNc1ncsc1N | false | CC(C)CCCCC1CCCC1C | c1cscn1 | 197.263 | 54.4729 | 0.5214 | 5 | 3 | 24 | 71.17 |
O=S1(=O)C(OC2=NNC=C12)C1CO1 | O=S1(=O)c2c[nH]nc2OC1C1CO1 | false | CC1(C)C2CCCC2CC1C1CC1 | O=S1(=O)c2c[nH]nc2OC1C1CO1 | 202.191 | 39.9295 | -0.6993 | 5 | 1 | 19 | 84.58 |
ClC1=C2OC3=C(SNC3=O)N2C=C1 | O=c1[nH]sc2c1oc1c(Cl)ccn12 | false | CC1CCC2C1CC1C(C)CCC12 | O=c1[nH]sc2c1oc1cccn12 | 214.633 | 50.6767 | 2.0887 | 4 | 1 | 16 | 50.41 |
CC1CC2(C)C1OC1=CSC(=O)N21 | CC1CC2(C)C1Oc1csc(=O)n12 | false | CC1CC2(C)C1CC1CCC(C)C12 | O=c1scc2n1C1CCC1O2 | 197.259 | 50.424 | 1.4258 | 4 | 0 | 24 | 31.23 |
CC1OS(=O)(=O)N(N)C(=NO)C1=C | C=C1C(=NO)N(N)S(=O)(=O)OC1C | false | CCC1C(C)C(C)CC(C)(C)C1C | C=C1COS(=O)(=O)NC1=N | 207.211 | 43.8547 | -0.8305 | 6 | 2 | 22 | 105.22 |
CC#CCC1=CSC2=C1C(O)CO2 | CC#CCc1csc2c1C(O)CO2 | false | CCCCC1CCC2CCC(C)C12 | c1cc2c(s1)OCC2 | 194.255 | 51.9278 | 1.7397 | 3 | 1 | 23 | 29.46 |
CC(=C)C1C2OC2C2=NSC(O)=C12 | C=C(C)C1c2c(nsc2O)C2OC21 | false | CC(C)C1C2CC2C2CCC(C)C21 | c1snc2c1CC1OC21 | 195.243 | 48.9478 | 1.9619 | 4 | 1 | 22 | 45.65 |
NS(=O)(=O)C1=CCC2C3C=CC1C23 | NS(=O)(=O)C1=CCC2C3C=CC1C32 | false | CC(C)(C)C1CCC2C3CCC1C32 | C1=CC2C=CC3C(C1)C23 | 197.259 | 48.9072 | 0.6107 | 2 | 1 | 24 | 60.16 |
OS(=O)(=O)CC1CC(CN1)C1CO1 | O=S(=O)(O)CC1CC(C2CO2)CN1 | false | CC(C)(C)CC1CCC(C2CC2)C1 | C1CC(C2CO2)CN1 | 207.251 | 46.0533 | -0.7489 | 4 | 2 | 26 | 78.93 |
CON=C1CNN=C(C#C)S1(=O)=O | C#CC1=NNCC(=NOC)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | N=C1CNN=CS1(=O)=O | 201.207 | 47.6345 | -1.089 | 6 | 1 | 20 | 80.12 |
CCNC(CN)(CN)S(=O)(=O)OC | CCNC(CN)(CN)S(=O)(=O)OC | true | CCCC(CC)(CC)C(C)(C)CC | 211.287 | 50.4453 | -1.8142 | 6 | 3 | 30 | 107.44 | |
CNC(=S)NC1=CC=NC(NC)=C1 | CNC(=S)Nc1ccnc(NC)c1 | false | CCC(C)CC1CCCC(CC)C1 | c1ccncc1 | 196.279 | 59.0641 | 1.0395 | 3 | 3 | 25 | 48.98 |
CCC1=C(O)SC(C#C)=C1OC=C | C#Cc1sc(O)c(CC)c1OC=C | false | CCCC1C(CC)CC(C)C1CC | c1ccsc1 | 194.255 | 54.1218 | 2.5197 | 3 | 1 | 23 | 29.46 |
NC1=NSC2=C1C1=NOCC=C1C2 | Nc1nsc2c1C1=NOCC=C1C2 | false | CC1CCC2CC3CCCCC3C12 | C1=C2Cc3sncc3C2=NOC1 | 193.231 | 50.8024 | 0.9421 | 5 | 1 | 20 | 60.5 |
CC(OC1=NN=C(S1)C=C)C(O)=O | C=Cc1nnc(OC(C)C(=O)O)s1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1nncs1 | 200.219 | 47.7258 | 1.033 | 5 | 1 | 21 | 72.31 |
CC1CC2C1NC(=S)NC21CNC1 | CC1CC2C1NC(=S)NC21CNC1 | true | CC1CC2C(C)CC2C2(CCC2)C1 | S=C1NC2CCC2C2(CNC2)N1 | 197.307 | 55.5291 | -0.1693 | 2 | 3 | 28 | 36.09 |
NC1=CC2=C(NC3C4C=CC3N24)S1 | Nc1cc2c(s1)NC1C3C=CC1N23 | false | CC1CC2CC3C4CCC3C4C2C1 | C1=CC2C3Nc4sccc4N2C13 | 191.259 | 55.3371 | 1.2514 | 4 | 2 | 22 | 41.29 |
CC(=O)S(=O)(=O)C(CC=C)=NN=C | C=CCC(=NN=C)S(=O)(=O)C(C)=O | false | CCCC(CCC)C(C)(C)C(C)C | 202.235 | 51.3988 | 0.5379 | 5 | 0 | 23 | 75.93 | |
CC=C(C(C)=C(C)C#C)S(N)(=O)=O | C#CC(C)=C(C)C(=CC)S(N)(=O)=O | false | CCC(C)C(C)C(CC)C(C)(C)C | 199.275 | 54.0712 | 1.1483 | 2 | 1 | 26 | 60.16 | |
NC=C1CNC(CO)C=CS1(=O)=O | NC=C1CNC(CO)C=CS1(=O)=O | true | CCC1CCC(CC)C(C)(C)CC1 | C=C1CNCC=CS1(=O)=O | 204.251 | 49.2067 | -1.3209 | 5 | 3 | 25 | 92.42 |
C=CC(=N)NOCCC1=CC=NS1 | C=CC(=N)NOCCc1ccns1 | false | CCC(C)CCCCC1CCCC1 | c1cnsc1 | 197.263 | 52.8294 | 1.37007 | 4 | 2 | 24 | 58 |
CN=C(NC=C)C(C)CNC(N)=S | C=CNC(=NC)C(C)CNC(N)=S | false | CCCC(CC)C(C)CCC(C)C | 200.311 | 60.6438 | 0.2171 | 2 | 3 | 29 | 62.44 | |
N=C1NC(=S)NC11CC=CNC1=O | N=C1NC(=S)NC12CC=CNC2=O | false | CC1CC(C)C2(CCCCC2C)C1 | N=C1NC(=S)NC12CC=CNC2=O | 196.235 | 51.2268 | -0.78623 | 3 | 4 | 21 | 77.01 |
CC1C(C)(N)C(C)=NN(C)S1(=O)=O | CC1=NN(C)S(=O)(=O)C(C)C1(C)N | false | CC1CC(C)C(C)(C)C(C)C1(C)C | O=S1(=O)CCC=NN1 | 205.283 | 51.8462 | -0.2566 | 4 | 1 | 28 | 75.76 |
CC(O)CCS(=O)(=O)C(=N)N1CC1 | CC(O)CCS(=O)(=O)C(=N)N1CC1 | true | CC(C)CCC(C)(C)C(C)C1CC1 | C1CN1 | 206.267 | 49.3843 | -0.57753 | 4 | 2 | 27 | 81.23 |
OC1CCC2=C(C1)SC(N2)=NC=N | N=CN=c1[nH]c2c(s1)CC(O)CC2 | false | CCCC1CC2CCC(C)CC2C1 | N=c1[nH]c2c(s1)CCCC2 | 197.263 | 51.0482 | 0.43357 | 3 | 3 | 24 | 72.23 |
CCNC1CC2=C(C1=C)C(O)=CS2 | C=C1c2c(O)csc2CC1NCC | false | CCCC1CC2CCC(C)C2C1C | C=C1CCc2sccc21 | 195.287 | 56.1865 | 2.0011 | 3 | 2 | 26 | 32.26 |
CC1ON2C=C(Cl)C=C2C1=CC=C | C=CC=C1c2cc(Cl)cn2OC1C | false | CCCC1C(C)CC2CC(C)CC21 | C=C1COn2cccc21 | 195.649 | 53.658 | 2.5416 | 2 | 0 | 23 | 14.16 |
ClC1=C2N=C(C#C)C(=O)NN2N=C1 | C#Cc1nc2c(Cl)cnn2[nH]c1=O | false | CCC1CC2C(C)CCC2CC1C | O=c1cnc2ccnn2[nH]1 | 194.581 | 46.5527 | 0.0523 | 4 | 1 | 16 | 63.05 |
CNCCC1CN(C)S(=O)(=O)N1C | CNCCC1CN(C)S(=O)(=O)N1C | true | CCCCC1CC(C)C(C)(C)C1C | O=S1(=O)NCCN1 | 207.299 | 51.6445 | -0.9135 | 3 | 1 | 30 | 52.65 |
O=CC1=C(SC(=O)O1)C=CC1CN1 | O=Cc1oc(=O)sc1C=CC1CN1 | false | CCC1CC(C)CC1CCC1CC1 | O=c1occ(C=CC2CN2)s1 | 197.215 | 49.0672 | 0.4988 | 5 | 1 | 20 | 69.22 |
NC(=NO)C1=C(SC=C1)C(O)C=O | NC(=NO)c1ccsc1C(O)C=O | false | CCC(C)C1CCCC1C(C)CC | c1ccsc1 | 200.219 | 47.8537 | 0.0749 | 5 | 3 | 21 | 95.91 |
CCC1C2(CS1(=O)=O)OC(=C)C=C2 | C=C1C=CC2(CS(=O)(=O)C2CC)O1 | false | CCC1C(C)(C)CC12CCC(C)C2 | C=C1C=CC2(CS(=O)(=O)C2)O1 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
O=C1CCCC2(CC12)C1=NC=CS1 | O=C1CCCC2(c3nccs3)CC12 | false | CC1CCCC2(C3CCCC3)CC12 | O=C1CCCC2(c3nccs3)CC12 | 193.271 | 50.757 | 2.1538 | 3 | 0 | 24 | 29.96 |
CC=NOCC1=NSC(=C1)C1CC1 | CC=NOCc1cc(C2CC2)sn1 | false | CCCCCC1CCC(C2CC2)C1 | c1cc(C2CC2)sn1 | 196.275 | 53.044 | 2.5428 | 4 | 0 | 25 | 34.48 |
CON1C=NC2=C(CO)SC(N)=C12 | COn1cnc2c(CO)sc(N)c21 | false | CCC1CC(C)C2C(CC)CCC12 | c1nc2cscc2[nH]1 | 199.235 | 50.4492 | 0.2307 | 6 | 2 | 22 | 73.3 |
COC=NNS(=O)(=O)C1CC(C)N1 | COC=NNS(=O)(=O)C1CC(C)N1 | true | CCCCCC(C)(C)C1CC(C)C1 | C1CNC1 | 207.255 | 48.5592 | -0.7966 | 5 | 2 | 26 | 79.79 |
NC(=S)N1C2CCC3C1C2OC3=O | NC(=S)N1C2CCC3C(=O)OC2C31 | false | CC(C)C1C2CCC3C(C)CC2C31 | O=C1OC2C3CCC1C2N3 | 198.247 | 48.8044 | -0.3818 | 3 | 1 | 23 | 55.56 |
CCNN1C=C(Cl)C=C1C(=O)NO | CCNn1cc(Cl)cc1C(=O)NO | false | CCCC1CC(C)CC1C(C)CC | c1cc[nH]c1 | 203.629 | 48.5964 | 0.8239 | 4 | 3 | 23 | 66.29 |
O=S1(=O)CC2C1C1CC1OC2C#C | C#CC1OC2CC2C2C1CS2(=O)=O | false | CCC1CC2CC2C2C1CC2(C)C | O=S1(=O)CC2COC3CC3C21 | 198.243 | 46.6658 | -0.1799 | 3 | 0 | 23 | 43.37 |
O=CC1C2CN1C1=C(SC=C1)C2=O | O=CC1C2CN1c1ccsc1C2=O | false | CCC1C2CC1C1CCCC1C2C | O=C1c2sccc2N2CC1C2 | 193.227 | 49.3375 | 0.9481 | 4 | 0 | 20 | 37.38 |
CC1CC2C(C)(C1S2(=O)=O)C(N)=N | CC1CC2C(C)(C(=N)N)C1S2(=O)=O | false | CC1CC2C(C)(C)C1C2(C)C(C)C | O=S1(=O)C2CCC1C2 | 202.279 | 50.2979 | 0.13407 | 3 | 2 | 27 | 84.01 |
OC1=C(C=CC2CCCN2)N=NS1 | Oc1snnc1C=CC1CCCN1 | false | CC1CCCC1CCC1CCCC1 | C(=CC1CCCN1)c1csnn1 | 197.263 | 51.6325 | 1.0089 | 5 | 2 | 24 | 58.04 |
CNCCC1CNC2=C(O1)N=CS2 | CNCCC1CNc2scnc2O1 | false | CCCCC1CCC2CCCC2C1 | c1nc2c(s1)NCCO2 | 199.279 | 53.5634 | 0.9255 | 5 | 2 | 26 | 46.18 |
OCCC1=C2OC(CO)CC2=CS1 | OCCc1scc2c1OC(CO)C2 | false | CCCC1CCC2CC(CC)CC12 | c1scc2c1CCO2 | 200.259 | 50.3146 | 0.5787 | 4 | 2 | 25 | 49.69 |
NCCC(C=C)C=CC1=NSN=N1 | C=CC(C=Cc1nnsn1)CCN | false | CCCC(CC)CCC1CCCC1 | c1nnsn1 | 196.279 | 54.0964 | 1.0973 | 5 | 1 | 25 | 64.69 |
CC1OC(CN(C)N=C1)S(C)(=O)=O | CC1C=NN(C)CC(S(C)(=O)=O)O1 | false | CC1CCC(C)CC(C(C)(C)C)C1 | C1=NNCCOC1 | 206.267 | 50.3008 | -0.3066 | 5 | 0 | 27 | 58.97 |
CC(CO)N1C(CCO)CS1(=O)=O | CC(CO)N1C(CCO)CS1(=O)=O | true | CCCC1CC(C)(C)C1C(C)CC | O=S1(=O)CCN1 | 209.267 | 47.6644 | -1.2364 | 4 | 2 | 28 | 77.84 |
CNC1=NC=C(S1)C(N)C=COC | CNc1ncc(C(N)C=COC)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 199.279 | 54.7381 | 1.3447 | 5 | 2 | 26 | 60.17 |
CC12NCC1C1=C(C2O)C(Cl)=CN1 | CC12NCC1c1[nH]cc(Cl)c1C2O | false | CC1CCC2C1C(C)C1(C)CCC21 | c1cc2c([nH]1)C1CNC1C2 | 198.653 | 49.9112 | 1.1606 | 2 | 3 | 24 | 48.05 |
CC1C2(CC#N)COC2CS1(=O)=O | CC1C2(CC#N)COC2CS1(=O)=O | true | CCCC12CCC1CC(C)(C)C2C | O=S1(=O)CC2COC2C1 | 201.247 | 45.6518 | 0.10218 | 4 | 0 | 24 | 67.16 |
CN=C1N2SC(=N)N=C2CC1(C)C | CN=C1n2sc(=N)nc2CC1(C)C | false | CCC1C2CC(C)CC2CC1(C)C | N=C1CCc2nc(=N)sn21 | 196.279 | 52.2007 | 0.88277 | 5 | 1 | 25 | 54.03 |
NC1(C=C)C(O)CC2=C1SC(=O)N2 | C=CC1(N)c2sc(=O)[nH]c2CC1O | false | CCC1(C)C(C)CC2CC(C)CC21 | O=c1[nH]c2c(s1)CCC2 | 198.247 | 50.7129 | -0.3066 | 4 | 3 | 23 | 79.11 |
CCC12CNC1C1=C(C=C2)N=CS1 | CCC12C=Cc3ncsc3C1NC2 | false | CCC12CCC3CCCC3C1CC2 | C1=CC2CNC2c2scnc21 | 192.287 | 54.6157 | 2.2106 | 3 | 1 | 25 | 24.92 |
CC(CC1(C)CCN1)C1=NN=NS1 | CC(CC1(C)CCN1)c1nnns1 | false | CC(CC1(C)CCC1)C1CCCC1 | C1CC(CCc2nnns2)N1 | 198.295 | 51.7607 | 1.1787 | 5 | 1 | 27 | 50.7 |
CC1C=CCNCC=CNS1(=O)=O | CC1C=CCNCC=CNS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)CC=CCNCC=CN1 | 202.279 | 52.6672 | -0.0326 | 3 | 2 | 27 | 58.2 |
O=C1ON=CC=CS(=O)(=O)CC=C1 | O=C1C=CCS(=O)(=O)C=CC=NO1 | false | CC1CCCCCC(C)(C)CCC1 | O=C1C=CCS(=O)(=O)C=CC=NO1 | 201.203 | 46.6508 | 0.0137 | 5 | 0 | 20 | 72.8 |
CCNS(=O)(=O)N(C=N)C(=O)C=C | C=CC(=O)N(C=N)S(=O)(=O)NCC | false | CCCC(C)(C)C(CC)C(C)CC | 205.239 | 48.4232 | -0.53763 | 4 | 2 | 24 | 90.33 | |
CC1=CN(O)C(=S)NC(=C)C2OC12 | C=C1NC(=S)N(O)C=C(C)C2OC12 | false | CC1CC(C)C2CC2C(C)CC1C | C=C1NC(=S)NC=CC2OC12 | 198.247 | 50.9172 | 0.7506 | 3 | 2 | 23 | 48.03 |
NC1C2NC1C1=CSC=C1CC2O | NC1C2NC1C(O)Cc1cscc12 | false | CC1CC2CCCC2C2CC1C2C | c1scc2c1CCC1CC2N1 | 196.275 | 51.6699 | 0.0053 | 4 | 3 | 25 | 58.28 |
NS(=O)(=O)C1CC2(O)C3CC2C1N3 | NS(=O)(=O)C1CC2(O)C3CC2C1N3 | true | CC(C)(C)C1CC2(C)C3CC1C2C3 | C1CC2C3CC2C1N3 | 204.251 | 45.2807 | -1.8614 | 4 | 3 | 25 | 92.42 |
OC12CC(N=C3N=CNC13)S2(=O)=O | O=S1(=O)C2CC1(O)C1NC=NC1=N2 | false | CC1(C)C2CC3CCCC3C1(C)C2 | O=S1(=O)C2CC1C1NC=NC1=N2 | 201.207 | 45.1253 | -1.7682 | 6 | 2 | 20 | 91.12 |
O=CC1=COC=C2C3CN3C(=S)N12 | O=CC1=COC=C2C3CN3C(=S)N12 | true | CCC1CCCC2C3CC3C(C)C12 | S=C1N2C=COC=C2C2CN12 | 194.215 | 48.246 | 0.183 | 3 | 0 | 19 | 32.55 |
CN1C(CNC=N)C(C)=CNC1=S | CC1=CNC(=S)N(C)C1CNC=N | false | CCCCC1C(C)CCC(C)C1C | S=C1NC=CCN1 | 198.295 | 57.8281 | 0.27537 | 2 | 3 | 27 | 51.15 |
O=C1NC2=C(S1)C(OC2)(C#C)C#C | C#CC1(C#C)OCc2[nH]c(=O)sc21 | false | CCC1(CC)CCC2CC(C)CC21 | O=c1[nH]c2c(s1)COC2 | 191.211 | 49.0727 | 0.4283 | 3 | 1 | 18 | 42.09 |
CC(C=O)C1=CC2=C(OC1)N=CS2 | CC(C=O)C1=Cc2scnc2OC1 | false | CCC(C)C1CCC2CCCC2C1 | C1=Cc2scnc2OC1 | 195.243 | 50.814 | 1.7539 | 4 | 0 | 22 | 39.19 |
CC1C2C(C#N)S(=O)(=O)OC(=N)N12 | CC1C2C(C#N)S(=O)(=O)OC(=N)N12 | true | CCC1C2C(C)C2C(C)CC1(C)C | N=C1OS(=O)(=O)CC2CN12 | 201.207 | 42.2215 | -0.75395 | 5 | 1 | 20 | 94.02 |
CN(NC1=NC2CC2C1=C)C(N)=S | C=C1C(NN(C)C(N)=S)=NC2CC12 | false | CC(C)C(C)CC1CC2CC2C1C | C=C1C=NC2CC12 | 196.279 | 56.1541 | 0.0232 | 3 | 2 | 25 | 53.65 |
CCC1=C(OC=O)N(C=C1Cl)N=C | C=Nn1cc(Cl)c(CC)c1OC=O | false | CCCC1C(CC)CC(C)C1CC | c1cc[nH]c1 | 200.625 | 50.459 | 1.7028 | 4 | 0 | 22 | 43.59 |
CC1C2CCS(=O)(=O)C12C(O)C#C | C#CC(O)C12C(C)C1CCS2(=O)=O | false | CCC(C)C12C(C)C1CCC2(C)C | O=S1(=O)CCC2CC21 | 200.259 | 48.6286 | -0.1963 | 3 | 1 | 25 | 54.37 |
ON=CN1CCC2NS(=O)(=O)C=C12 | O=S1(=O)C=C2C(CCN2C=NO)N1 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)C=C2NCCC2N1 | 203.223 | 45.528 | -0.7474 | 4 | 2 | 22 | 82 |
CN(C1CC1O)C1=C(CO)SC=N1 | CN(c1ncsc1CO)C1CC1O | false | CCC1CCCC1C(C)C1CC1C | c1nc(NC2CC2)cs1 | 200.263 | 50.8516 | 0.2048 | 5 | 2 | 25 | 56.59 |
CN1C(=O)SC2=C1C1CNC2C1N | Cn1c2c(sc1=O)C1NCC2C1N | false | CC1CC2C3CCC(C3C)C2C1C | O=c1[nH]c2c(s1)C1CC2CN1 | 197.263 | 51.0201 | -0.4844 | 5 | 2 | 24 | 60.05 |
CC(O)C1C(OS1(=O)=O)C(O)C#C | C#CC(O)C1OS(=O)(=O)C1C(C)O | false | CCC(C)C1CC(C)(C)C1C(C)C | O=S1(=O)CCO1 | 206.219 | 44.1014 | -1.5415 | 5 | 2 | 23 | 83.83 |
CC12CC(CN(O)C(=S)N1)N1CC21 | CC12CC(CN(O)C(=S)N1)N1CC12 | false | CC1CC2CC(C)(CC1C)C1CC21 | S=C1NCC2CC(N1)C1CN21 | 199.279 | 51.5302 | -0.2191 | 3 | 2 | 26 | 38.51 |
S=C1NCC(C2CC2)C2CC2NN1 | S=C1NCC(C2CC2)C2CC2NN1 | true | CC1CCC2CC2C(C2CC2)CC1 | S=C1NCC(C2CC2)C2CC2NN1 | 197.307 | 54.9811 | 0.3834 | 2 | 3 | 28 | 36.09 |
NN=C(N1CC1)C1=CC=C(Cl)C=N1 | NN=C(c1ccc(Cl)cn1)N1CC1 | false | CCC(C1CCC(C)CC1)C1CC1 | N=C(c1ccccn1)N1CC1 | 196.641 | 51.5444 | 0.6709 | 3 | 1 | 22 | 54.28 |
CCC1N(C(N)=S)C(=O)CCC1=O | CCC1C(=O)CCC(=O)N1C(N)=S | false | CCC1C(C)CCC(C)C1C(C)C | O=C1CCC(=O)NC1 | 200.263 | 51.9514 | 0.2001 | 3 | 1 | 25 | 63.4 |
CCC1=C(CCCO)SC(C)=C1O | CCc1c(CCCO)sc(C)c1O | false | CCCCC1CC(C)C(C)C1CC | c1ccsc1 | 200.303 | 55.5056 | 2.24942 | 3 | 2 | 29 | 40.46 |
C#CC=NOCCNC1=CSN=C1 | C#CC=NOCCNc1cnsc1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 195.247 | 53.8807 | 1.1906 | 5 | 1 | 22 | 46.51 |
C#CC1=CNOC1=NC1=CSC=N1 | C#Cc1c[nH]oc1=Nc1cscn1 | false | CCC1CCCC1CC1CCCC1 | c1cc(=Nc2cscn2)o[nH]1 | 191.215 | 48.3307 | 1.2779 | 4 | 1 | 18 | 54.18 |
CCC12CC1(C(C)C)N(O)C(=S)N2 | CCC12CC1(C(C)C)N(O)C(=S)N2 | true | CCC12CC(C)C(C)C1(C(C)C)C2 | S=C1NC2CC2N1 | 200.307 | 54.5672 | 1.513 | 2 | 2 | 29 | 35.5 |
CC1ON=C2C1=C(NC=C2Cl)C=O | CC1ON=C2C(Cl)=CNC(C=O)=C21 | false | CCC1CCC(C)C2CCC(C)C12 | C1=CC2=NOCC2=CN1 | 198.609 | 48.1437 | 0.8975 | 4 | 1 | 20 | 50.69 |
CC1=CSC(CN)=C1COC=NO | Cc1csc(CN)c1COC=NO | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 200.263 | 52.0149 | 1.44932 | 5 | 2 | 25 | 67.84 |
CC1NC2=C(SN=C12)C(=N)NC=O | CC1Nc2c1nsc2C(=N)NC=O | false | CCCC(C)C1CCC2C(C)CC12 | c1snc2c1NC2 | 196.235 | 50.1801 | 0.70097 | 5 | 3 | 21 | 77.87 |
ClC1=C2CCN=C2N(CC=C)N=C1 | C=CCN1N=CC(Cl)=C2CCN=C21 | false | CCCC1CCC(C)C2CCCC12 | C1=NNC2=NCCC2=C1 | 195.653 | 55.193 | 1.7689 | 3 | 0 | 23 | 27.96 |
C1NC=NC2=C(COC=C1)C=CS2 | C1=COCc2ccsc2N=CNC1 | false | C1CCCCC2CCCC2CCC1 | C1=COCc2ccsc2N=CNC1 | 194.259 | 54.4027 | 2.0414 | 4 | 1 | 23 | 33.62 |
N=CN1OS(=O)(=O)C2(CO2)C1C#C | C#CC1N(C=N)OS(=O)(=O)C12CO2 | false | CCC1CC(C)(C)C2(CC2)C1CC | O=S1(=O)ONCC12CO2 | 202.191 | 41.9315 | -1.10123 | 5 | 1 | 19 | 82.99 |
NC(=S)N1C=NCC(=O)C=CC1=C | C=C1C=CC(=O)CN=CN1C(N)=S | false | CC1CCCC(C(C)C)C(C)CC1 | C=C1C=CC(=O)CN=CN1 | 195.247 | 55.2704 | 0.2129 | 3 | 1 | 22 | 58.69 |
CC=C1CC(CONC(N)=S)C=C1 | CC=C1C=CC(CONC(N)=S)C1 | false | CCC1CCC(CCCC(C)C)C1 | C=C1C=CCC1 | 198.291 | 56.8771 | 1.2736 | 2 | 2 | 27 | 47.28 |
CC1=NC(CN)=C(S1)C(O)C1CC1 | Cc1nc(CN)c(C(O)C2CC2)s1 | false | CCC1CC(C)CC1C(C)C1CC1 | c1ncc(CC2CC2)s1 | 198.291 | 52.4262 | 1.35362 | 4 | 2 | 27 | 59.14 |
CC1=C(C)C(NC1S(N)(=O)=O)=NN | CC1=C(C)C(S(N)(=O)=O)NC1=NN | false | CCC1CC(C(C)(C)C)C(C)C1C | N=C1C=CCN1 | 204.255 | 50.0273 | -1.1872 | 4 | 3 | 25 | 110.57 |
CC1CN(CC2=NSC=N2)C1C#N | CC1CN(Cc2ncsn2)C1C#N | false | CCC1C(C)CC1CC1CCCC1 | c1nc(CN2CCC2)ns1 | 194.263 | 48.884 | 0.88198 | 5 | 0 | 23 | 52.81 |
CC(CC=C)OC1=C(N)C(O)=CS1 | C=CCC(C)Oc1scc(O)c1N | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 199.275 | 55.3002 | 2.3793 | 4 | 2 | 26 | 55.48 |
CC1(C=O)C(O)CC(=CN)S1(=O)=O | CC1(C=O)C(O)CC(=CN)S1(=O)=O | true | CCC1CC(C)C(C)(CC)C1(C)C | C=C1CCCS1(=O)=O | 205.235 | 46.283 | -1.0765 | 5 | 2 | 24 | 97.46 |
CC1C=C(C(=N)N1N)C1=CSN=C1 | CC1C=C(c2cnsc2)C(=N)N1N | false | CC1CC(C2CCCC2)C(C)C1C | N=C1NCC=C1c1cnsc1 | 194.263 | 53.3061 | 1.08157 | 4 | 2 | 23 | 66 |
CCC1CCC2NS(=O)(=O)C=C2O1 | CCC1CCC2NS(=O)(=O)C=C2O1 | true | CCC1CCC2CC(C)(C)CC2C1 | O=S1(=O)C=C2OCCCC2N1 | 203.263 | 48.3245 | 0.7184 | 3 | 1 | 26 | 55.4 |
CC=CN1NC2CC(NC1=S)C2O | CC=CN1NC2CC(NC1=S)C2O | true | CCCC1CC2CC(CC1C)C2C | S=C1NNC2CC(C2)N1 | 199.279 | 53.7222 | -0.2835 | 3 | 3 | 26 | 47.53 |
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