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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)(NC=O)C1=NSC=C1C=C | C=Cc1csnc1C(C)(C)NC=O | false | CCCC(C)(C)C1CCCC1CC | c1cnsc1 | 196.275 | 54.4307 | 1.7672 | 3 | 1 | 25 | 41.99 |
CNC1C2OC3=C(OC12)C(O)=CS3 | CNC1C2Oc3scc(O)c3OC12 | false | CCC1C2CC3CCC(C)C3CC12 | c1cc2c(s1)OC1CC1O2 | 199.231 | 47.6635 | 0.5637 | 5 | 2 | 22 | 50.72 |
CCCC(CNN(C)C(N)=S)=NO | CCCC(CNN(C)C(N)=S)=NO | true | CCCC(CC)CCC(C)C(C)C | 204.299 | 56.6806 | 0.2967 | 4 | 3 | 29 | 73.88 | |
CC1=CC=C(C=O)N1CS(C)(=O)=O | Cc1ccc(C=O)n1CS(C)(=O)=O | false | CCC1CCC(C)C1CC(C)(C)C | c1cc[nH]c1 | 201.247 | 49.4003 | 0.61112 | 4 | 0 | 24 | 56.14 |
O=CS(=O)(=O)C1=CCN=C(N1)C#C | C#CC1=NCC=C(S(=O)(=O)C=O)N1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1=CNC=NC1 | 198.203 | 48.024 | -0.9323 | 5 | 1 | 19 | 75.6 |
COC1=NC=NN1C1=C(N)SC=C1 | COc1ncnn1-c1ccsc1N | false | CCC1CCCC1C1CCCC1C | c1ncn(-c2ccsc2)n1 | 196.235 | 50.2004 | 0.9196 | 6 | 1 | 21 | 65.96 |
CC1=CC2C3OC(C=CC23)S1(=O)=O | CC1=CC2C3C=CC(OC32)S1(=O)=O | false | CC1CC2C3CCC(CC32)C1(C)C | O=S1(=O)C=CC2C3C=CC1OC32 | 198.243 | 47.4578 | 0.8457 | 3 | 0 | 23 | 43.37 |
C#CC1=C2C3NCC=C3OC2=NS1 | C#Cc1snc2c1C1NCC=C1O2 | false | CCC1CCC2CC3CCCC3C12 | C1=C2Oc3nscc3C2NC1 | 190.227 | 49.5037 | 1.045 | 4 | 1 | 19 | 34.15 |
CNC1=CC=C2C(Cl)=CN=NC2=N1 | CNc1ccc2c(Cl)cnnc2n1 | false | CCC1CCC2C(C)CCCC2C1 | c1cnc2nnccc2c1 | 194.625 | 51.8897 | 1.7199 | 4 | 1 | 20 | 50.7 |
CCC1=C(C)C(Cl)=CC(=O)N=C1C | CCc1c(C)nc(=O)cc(Cl)c1C | false | CCC1C(C)CC(C)CC(C)C1C | O=c1cccccn1 | 197.665 | 54.369 | 2.27444 | 2 | 0 | 25 | 29.96 |
O=C1OC2CC3CC(C2N3)S1(=O)=O | O=C1OC2CC3CC(C2N3)S1(=O)=O | true | CC1CC2CC3CC2C(C3)C1(C)C | O=C1OC2CC3CC(C2N3)S1(=O)=O | 203.219 | 42.9225 | -0.5772 | 5 | 1 | 22 | 72.47 |
CN1SC(OC=CC2CN2)=CC1=N | Cn1sc(OC=CC2CN2)cc1=N | false | CC1CC(CCCC2CC2)CC1C | N=c1cc(OC=CC2CN2)s[nH]1 | 197.263 | 50.7034 | 0.43037 | 5 | 2 | 24 | 59.95 |
CCCC1=CNS(=O)(=O)NCC1=O | CCCC1=CNS(=O)(=O)NCC1=O | true | CCCC1CCC(C)(C)CCC1C | O=C1C=CNS(=O)(=O)NC1 | 204.251 | 48.0562 | -0.3229 | 3 | 2 | 25 | 75.27 |
O=S1(=O)C2CC2C2C1OCC1CN21 | O=S1(=O)C2CC2C2C1OCC1CN12 | false | CC1(C)C2CC2C2C3CC3CCC21 | O=S1(=O)C2CC2C2C1OCC1CN12 | 201.247 | 44.8368 | -0.7876 | 4 | 0 | 24 | 46.38 |
CC1C2CC(CN2C1=O)NC(N)=S | CC1C(=O)N2CC(NC(N)=S)CC12 | false | CC(C)CC1CC2C(C)C(C)C2C1 | O=C1CC2CCCN12 | 199.279 | 52.9911 | -0.5612 | 2 | 2 | 26 | 58.36 |
ClC1=C(C#N)N(CC=C)C(=O)N=C1 | C=CCn1c(C#N)c(Cl)cnc1=O | false | CCCC1C(C)CCC(C)C1CC | O=c1nccc[nH]1 | 195.609 | 48.419 | 0.95438 | 4 | 0 | 19 | 58.68 |
O=C1C2OC1C1C2CC2=C1N=NS2 | O=C1C2OC1C1c3nnsc3CC21 | false | CC1C2CC1C1C3CCCC3CC21 | O=C1C2OC1C1c3nnsc3CC21 | 194.215 | 43.512 | 0.1441 | 5 | 0 | 19 | 52.08 |
CCCC(C)C(C=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(C=O)C(C)CCC | false | CCCC(C)C(CC)C(C)(C)CC | 204.291 | 53.0408 | 1.5484 | 3 | 0 | 29 | 51.21 | |
CC1=CC(C#C)C(C1)ONC(N)=S | C#CC1C=C(C)CC1ONC(N)=S | false | CCC1CC(C)CC1CCC(C)C | C1=CCCC1 | 196.275 | 55.4911 | 0.7192 | 2 | 2 | 25 | 47.28 |
COC1=C2C3OCC3OCC2=NS1 | COc1snc2c1C1OCC1OC2 | false | CCC1CCC2CCC3CCC3C12 | c1snc2c1C1OCC1OC2 | 199.231 | 45.936 | 1.1218 | 5 | 0 | 22 | 40.58 |
N=C1NNCS(=O)(=O)C(=C1)C1CC1 | N=C1C=C(C2CC2)S(=O)(=O)CNN1 | false | CC1CCCC(C)(C)C(C2CC2)C1 | N=C1C=C(C2CC2)S(=O)(=O)CNN1 | 201.251 | 48.5919 | -0.26233 | 4 | 3 | 24 | 82.05 |
CCC=NN=CC1=CC(C)=C(C)S1 | CCC=NN=Cc1cc(C)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 194.303 | 60.17 | 3.17964 | 3 | 0 | 27 | 24.72 |
CN1C(=O)C=C(C)C=C(C)NC1=S | CC1=CC(=O)N(C)C(=S)NC(C)=C1 | false | CC1CC(C)CC(C)C(C)C(C)C1 | O=C1C=CC=CNC(=S)N1 | 196.275 | 56.0177 | 1.183 | 2 | 1 | 25 | 32.34 |
ON=CN1C=NC=C1C1=NC=CS1 | ON=Cn1cncc1-c1nccs1 | false | CCCC1CCCC1C1CCCC1 | c1csc(-c2cnc[nH]2)n1 | 194.219 | 49.0115 | 1.2722 | 6 | 1 | 19 | 63.3 |
OCCS(=O)(=O)C1C2C(O)CCN12 | O=S(=O)(CCO)C1C2C(O)CCN21 | false | CCCC(C)(C)C1C2CCC(C)C21 | C1CC2CN2C1 | 207.251 | 45.7784 | -1.8316 | 5 | 2 | 26 | 77.61 |
CC=C1OCCC=CC2=C1C=NS2 | CC=C1OCCC=Cc2sncc21 | false | CCC1CCCCCC2CCCC12 | C=C1OCCC=Cc2sncc21 | 193.271 | 55.368 | 2.9374 | 3 | 0 | 24 | 22.12 |
ON1C=NCC=C2C1C=CS2(=O)=O | O=S1(=O)C=CC2C1=CCN=CN2O | false | CC1CCCCC2C1CCC2(C)C | O=S1(=O)C=CC2NC=NCC=C21 | 200.219 | 46.9153 | -0.0859 | 5 | 1 | 21 | 69.97 |
CC1=C(SN(OC=C)C1=NO)C=C | C=COn1sc(C=C)c(C)c1=NO | false | CCCC1CC(CC)C(C)C1CC | N=c1ccs[nH]1 | 198.247 | 51.2635 | 1.36302 | 5 | 1 | 23 | 46.75 |
CCN1CC2C1(CCS2(=O)=O)C#C | C#CC12CCS(=O)(=O)C1CN2CC | false | CCC1CC2C(C)(C)CCC12CC | O=S1(=O)CCC2NCC21 | 199.275 | 51.0028 | -0.119 | 3 | 0 | 26 | 37.38 |
CC1=NC=CC=C1NS(=O)(=O)C#N | Cc1ncccc1NS(=O)(=O)C#N | false | CCC(C)(C)CC1CCCCC1C | c1ccncc1 | 197.219 | 47.1295 | 0.6128 | 4 | 1 | 20 | 82.85 |
OC=C1C=C(C=C)S(=O)(=O)N1N=C | C=CC1=CC(=CO)N(N=C)S1(=O)=O | false | CCC1CC(CC)C(C)(C)C1CC | C=C1C=CS(=O)(=O)N1 | 200.219 | 49.2996 | 0.7167 | 4 | 1 | 21 | 69.97 |
CNC1=C(CO)C(=NO)N(S1)C=C | C=Cn1sc(NC)c(CO)c1=NO | false | CCC1CC(CC)C(CC)C1CC | N=c1ccs[nH]1 | 201.251 | 51.515 | 0.474 | 6 | 3 | 24 | 69.78 |
CC1COC2=NSC(C#N)=C2C1O | CC1COc2nsc(C#N)c2C1O | false | CCC1CCC2CCC(C)C(C)C12 | c1snc2c1CCCO2 | 196.231 | 46.4478 | 1.07668 | 5 | 1 | 21 | 66.14 |
OC1=CSC2=C1SC(CNC=O)=N2 | O=CNCc1nc2scc(O)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2sccc2s1 | 214.271 | 52.0655 | 1.3094 | 5 | 2 | 19 | 62.22 |
CN=C1N(SC2=C1CCCO2)C=N | CN=c1c2c(sn1C=N)OCCC2 | false | CCC1CC2CCCCC2C1CC | N=c1[nH]sc2c1CCCO2 | 197.263 | 51.7937 | 0.86027 | 5 | 1 | 24 | 50.37 |
NC(=O)CC1=CC2CN2S(=O)(=O)N1 | NC(=O)CC1=CC2CN2S(=O)(=O)N1 | true | CC(C)CC1CC2CC2C(C)(C)C1 | O=S1(=O)NC=CC2CN21 | 203.223 | 44.4439 | -1.7221 | 3 | 2 | 22 | 92.27 |
C=C1C2NC(C3COCC13)S2(=O)=O | C=C1C2COCC2C2NC1S2(=O)=O | false | CC1C2CCCC2C2CC1C2(C)C | C=C1C2COCC2C2NC1S2(=O)=O | 201.247 | 46.5705 | -0.511 | 4 | 1 | 24 | 55.4 |
C1C(N1C1=CSC=C1)C1=CCCO1 | C1=C(C2CN2c2ccsc2)OCC1 | false | C1CCC(C2CC2C2CCCC2)C1 | C1=C(C2CN2c2ccsc2)OCC1 | 193.271 | 54.105 | 2.2409 | 3 | 0 | 24 | 12.24 |
NCC=CCC1=C(OC=C)SC=C1 | C=COc1sccc1CC=CCN | false | CCCCCC1CCCC1CCC | c1ccsc1 | 195.287 | 57.0424 | 2.3278 | 3 | 1 | 26 | 35.25 |
NC(=O)C1CC2C(=C)OC1S2(=O)=O | C=C1OC2C(C(N)=O)CC1S2(=O)=O | false | CC(C)C1CC2C(C)CC1C2(C)C | C=C1OC2CCC1S2(=O)=O | 203.219 | 44.0222 | -0.855 | 4 | 1 | 22 | 86.46 |
CC12CC(N1)C1=NS(=O)(=O)NC1=C2 | CC12C=C3NS(=O)(=O)N=C3C(C1)N2 | false | CC1(C)CC2CC3(C)CC(C3)C2C1 | O=S1(=O)N=C2C(=CC3CC2N3)N1 | 199.235 | 47.5192 | -0.7065 | 3 | 2 | 22 | 70.56 |
CC1CCC2OCONC(=S)NC12 | CC1CCC2OCONC(=S)NC12 | true | CC1CCCCC2CCC(C)C2C1 | S=C1NOCOC2CCCC2N1 | 202.279 | 51.8804 | 0.5369 | 3 | 2 | 27 | 42.52 |
CC=C(C1NCCC1O)S(C)(=O)=O | CC=C(C1NCCC1O)S(C)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | C1CCNC1 | 205.279 | 51.0153 | -0.3424 | 4 | 2 | 28 | 66.4 |
CC1CC2=CSN=C2OC(O1)=NN | CC1Cc2csnc2OC(=NN)O1 | false | CCC1CC(C)CC2CCCC2C1 | N=C1OCCc2csnc2O1 | 199.235 | 48.6154 | 0.7128 | 6 | 1 | 22 | 69.73 |
CC1=C2C=C(C)C=C(C)OC2=NS1 | CC1=Cc2c(nsc2C)OC(C)=C1 | false | CC1CC(C)CC2C(C)CCC2C1 | C1=COc2nscc2C=C1 | 193.271 | 54.887 | 3.15102 | 3 | 0 | 24 | 22.12 |
NC(=S)N1CC(O)CON=CC=C1 | NC(=S)N1C=CC=NOCC(O)C1 | false | CC1CCCCCCC(C(C)C)C1 | C1=CNCCCON=C1 | 201.251 | 53.0822 | -0.5774 | 4 | 2 | 24 | 71.08 |
O=S1(=O)N2CC2C(CC11CC1)C#C | C#CC1CC2(CC2)S(=O)(=O)N2CC12 | false | CCC1CC2(CC2)C(C)(C)C2CC12 | O=S1(=O)N2CC2CCC12CC2 | 197.259 | 48.3188 | 0.1861 | 2 | 0 | 24 | 37.15 |
CN(C1=CSC=C1)C(C)(C)CCN | CN(c1ccsc1)C(C)(C)CCN | false | CCCC(C)(C)C(C)C1CCCC1 | c1ccsc1 | 198.335 | 60.4724 | 2.3117 | 3 | 1 | 31 | 29.26 |
CC1(C)C2CCNC2(C=C)S1(=O)=O | C=CC12NCCC1C(C)(C)S2(=O)=O | false | CCC12CCCC1C(C)(C)C2(C)C | O=S1(=O)CC2CCNC21 | 201.291 | 52.0365 | 0.6852 | 3 | 1 | 28 | 46.17 |
CC12CC3C4=CC(C(N1)C24)S3(=O)=O | CC12CC3C4=CC(C(N1)C42)S3(=O)=O | false | CC12CC3C1C1CC3C(C)(C)C1C2 | O=S1(=O)C2CC3NC4C3C2=CC41 | 197.259 | 48.0145 | -0.1576 | 3 | 1 | 24 | 46.17 |
CC1CC2COC2(C(N)=O)S1(=O)=O | CC1CC2COC2(C(N)=O)S1(=O)=O | true | CC1CC2CCC2(C(C)C)C1(C)C | O=S1(=O)CCC2COC21 | 205.235 | 44.3662 | -0.9786 | 4 | 1 | 24 | 86.46 |
CC1(C)CS(=O)(=O)C(COC=O)=C1 | CC1(C)C=C(COC=O)S(=O)(=O)C1 | false | CCCCC1CC(C)(C)CC1(C)C | O=S1(=O)C=CCC1 | 204.247 | 47.6668 | 0.4979 | 4 | 0 | 25 | 60.44 |
NC(=S)N1C(=N)C2CC(O)C2C1=O | N=C1C2CC(O)C2C(=O)N1C(N)=S | false | CC(C)C1C(C)C2CC(C)C2C1C | N=C1NC(=O)C2CCC12 | 199.235 | 48.9619 | -0.95353 | 4 | 3 | 22 | 90.41 |
CC1=NN2C(=C1C)C(Cl)=CNC2=O | Cc1nn2c(=O)[nH]cc(Cl)c2c1C | false | CC1CC2C(C)CCC(C)C2C1C | O=c1[nH]ccc2ccnn12 | 197.625 | 50.2967 | 1.29284 | 3 | 1 | 21 | 50.16 |
CC1=CC2C(ONC(N)=S)C2C=C1 | CC1=CC2C(C=C1)C2ONC(N)=S | false | CC(C)CCC1C2CCC(C)CC12 | C1=CC2CC2C=C1 | 196.275 | 54.6711 | 0.8819 | 2 | 2 | 25 | 47.28 |
NC(=O)N1CC2=C(OC1=O)SC=C2 | NC(=O)N1Cc2ccsc2OC1=O | false | CC(C)C1CC2CCCC2CC1C | O=C1NCc2ccsc2O1 | 198.203 | 45.4694 | 1.1412 | 4 | 1 | 19 | 72.63 |
C=CC=CC1CCNC(=S)NOC1 | C=CC=CC1CCNC(=S)NOC1 | true | CCCCC1CCCC(C)CCC1 | S=C1NCCCCON1 | 198.291 | 57.1324 | 1.1442 | 2 | 2 | 27 | 33.29 |
CNCC1=NSC(OCC2CN2)=C1 | CNCc1cc(OCC2CN2)sn1 | false | CCCC1CCC(CCC2CC2)C1 | c1cc(OCC2CN2)sn1 | 199.279 | 52.1634 | 0.2131 | 5 | 2 | 26 | 56.09 |
ON1CC=C2N(C=O)S(=O)(=O)N=C12 | O=CN1C2=CCN(O)C2=NS1(=O)=O | false | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)N=C2NCC=C2N1 | 203.179 | 40.8333 | -1.3096 | 5 | 1 | 18 | 90.28 |
NCC1=C2SC3=C(CCC3)N2C=C1 | NCc1ccn2c3c(sc12)CCC3 | false | CCC1CCC2C3CCCC3CC12 | c1cc2sc3c(n2c1)CCC3 | 192.287 | 55.1904 | 1.9482 | 3 | 1 | 25 | 30.43 |
NC12CC1C(CNC(=S)NO)CC2 | NC12CCC(CNC(=S)NO)C1C2 | false | CCC(C)CCC1CCC2(C)CC12 | C1CC2CC2C1 | 201.295 | 53.2723 | -0.0329 | 3 | 4 | 28 | 70.31 |
NC(=S)NC(=C)C1(CO1)C#CC=O | C=C(NC(N)=S)C1(C#CC=O)CO1 | false | CCCCC1(C(C)CC(C)C)CC1 | C1CO1 | 196.231 | 51.5841 | -0.6954 | 3 | 2 | 21 | 67.65 |
CCC1(CC#C)NC(=S)NC1C#N | C#CCC1(CC)NC(=S)NC1C#N | false | CCCC1(CC)CC(C)CC1CC | S=C1NCCN1 | 193.275 | 54.7424 | 0.52838 | 2 | 2 | 24 | 47.85 |
CNC1(C)C2C1N(O)S(=O)(=O)C2O | CNC1(C)C2C1N(O)S(=O)(=O)C2O | true | CCC1(C)C2C(C)C(C)(C)C(C)C21 | O=S1(=O)CC2CC2N1 | 208.239 | 43.2948 | -1.6841 | 5 | 3 | 25 | 89.87 |
C=C1NC(=S)NOCOCCC=C1 | C=C1C=CCCOCONC(=S)N1 | false | CC1CCCCCCCCC(C)C1 | C=C1C=CCCOCONC(=S)N1 | 200.263 | 53.6704 | 0.8298 | 3 | 2 | 25 | 42.52 |
CNC1=C(C(O)C(C)C)C(Cl)=CS1 | CNc1scc(Cl)c1C(O)C(C)C | false | CCC1CCC(C)C1C(C)C(C)C | c1ccsc1 | 219.737 | 58.6735 | 3.1326 | 3 | 2 | 27 | 32.26 |
CNC(=S)N1CCC(C)=COCO1 | CNC(=S)N1CCC(C)=COCO1 | true | CCC(C)C1CCCCC(C)CC1 | C1=COCONCC1 | 202.279 | 53.7747 | 1.0059 | 3 | 1 | 27 | 33.73 |
CC=C1NC=CC(=N)N(O)C(=S)N1 | CC=C1NC=CC(=N)N(O)C(=S)N1 | true | CCC1CCCC(C)C(C)C(C)C1 | C=C1NC=CC(=N)NC(=S)N1 | 198.251 | 53.1186 | 0.50757 | 4 | 4 | 23 | 71.38 |
CN=C1N=CSN1CC(=C)CC=C | C=CCC(=C)Cn1scnc1=NC | false | CCCC(C)CC1CCCC1CC | N=c1ncs[nH]1 | 195.291 | 55.545 | 1.6074 | 4 | 0 | 26 | 30.18 |
NC1=C(Cl)C(N)=C(S1)C1=CSC=N1 | Nc1sc(-c2cscn2)c(N)c1Cl | false | CC1CC(C2CCCC2)C(C)C1C | c1csc(-c2cscn2)c1 | 231.733 | 59.2618 | 2.6894 | 5 | 2 | 19 | 64.93 |
NC(=O)N1CC2=C(C=NS2)C2CN12 | NC(=O)N1Cc2sncc2C2CN21 | false | CC(C)C1CC2CCCC2C2CC12 | c1nsc2c1C1CN1NC2 | 196.235 | 46.6874 | 0.3091 | 4 | 1 | 21 | 62.23 |
NC(C1CCCC1)C1=CC(Cl)=CN1 | NC(c1cc(Cl)c[nH]1)C1CCCC1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1c[nH]c(CC2CCCC2)c1 | 198.697 | 54.6891 | 2.8581 | 1 | 2 | 28 | 41.81 |
CNCC=C(C)CN1SC(=O)C=C1 | CNCC=C(C)Cn1ccc(=O)s1 | false | CCCCC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 198.291 | 56.2627 | 1.0755 | 4 | 1 | 27 | 34.03 |
C=COC1=CC2OC1(C=O)S2(=O)=O | C=COC1=CC2OC1(C=O)S2(=O)=O | true | CCCC1CC2CC1(CC)C2(C)C | O=S1(=O)C2C=CC1O2 | 202.187 | 41.9528 | -0.2897 | 5 | 0 | 19 | 69.67 |
NC1C(=C)CN(C1=O)C1=CSC=C1 | C=C1CN(c2ccsc2)C(=O)C1N | false | CC1CC(C2CCCC2)C(C)C1C | C=C1CC(=O)N(c2ccsc2)C1 | 194.259 | 53.7874 | 0.9782 | 3 | 1 | 23 | 46.33 |
N=C1SN(CCC#CCC=O)N=N1 | N=c1nnn(CCC#CCC=O)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1nn[nH]s1 | 196.235 | 46.8277 | -0.19843 | 6 | 1 | 21 | 71.63 |
OC1C2OC3CC3C12S(=O)(=O)C=O | O=CS(=O)(=O)C12C(O)C1OC1CC12 | false | CCC(C)(C)C12C(C)C1CC1CC12 | C1C2OC3CC3C12 | 204.203 | 41.1761 | -1.508 | 5 | 1 | 21 | 80.67 |
COS(=O)(=O)C(C)OC(CO)C#C | C#CC(CO)OC(C)S(=O)(=O)OC | false | CCC(CC)CC(C)C(C)(C)CC | 208.235 | 46.1826 | -0.6807 | 5 | 1 | 25 | 72.83 | |
CC(C)N1C=NS(=O)(=O)CC2CC12 | CC(C)N1C=NS(=O)(=O)CC2CC21 | false | CC(C)C1CCC(C)(C)CC2CC21 | O=S1(=O)CC2CC2NC=N1 | 202.279 | 51.1488 | 0.457 | 3 | 0 | 27 | 49.74 |
NC1CNCC1C1=CSC(CO)=N1 | NC1CNCC1c1csc(CO)n1 | false | CCC1CCC(C2CCCC2C)C1 | c1nc(C2CCNC2)cs1 | 199.279 | 51.6229 | -0.3505 | 5 | 3 | 26 | 71.17 |
CC1CC1(C(=C)C1CO1)S(O)(=O)=O | C=C(C1CO1)C1(S(=O)(=O)O)CC1C | false | CC1CC1(C(C)C1CC1)C(C)(C)C | C=C(C1CC1)C1CO1 | 204.247 | 46.9406 | 0.6078 | 3 | 1 | 25 | 66.9 |
CN1CC(=CCCS1(=O)=O)C(N)=O | CN1CC(C(N)=O)=CCCS1(=O)=O | false | CC(C)C1CCCC(C)(C)C(C)C1 | O=S1(=O)CCC=CCN1 | 204.251 | 48.3112 | -0.9366 | 3 | 1 | 25 | 80.47 |
CN1N(C=C(Cl)C1=O)C(C)=CC#N | CC(=CC#N)n1cc(Cl)c(=O)n1C | false | CCCC(C)C1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 197.625 | 50.243 | 1.22458 | 4 | 0 | 21 | 50.72 |
CC12CNS(=O)(=O)C(C1O)N2N=C | C=NN1C2C(O)C1(C)CNS2(=O)=O | false | CCC1C2C(C)C1(C)CCC2(C)C | O=S1(=O)NCC2CC1N2 | 205.239 | 46.5103 | -1.7037 | 5 | 2 | 24 | 82 |
COC(C#N)C1=C(N)SC=C1CO | COC(C#N)c1c(CO)csc1N | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 198.247 | 50.0172 | 1.03368 | 5 | 2 | 23 | 79.27 |
CNC1CNCCC(C1)NC(N)=S | CNC1CNCCC(NC(N)=S)C1 | false | CCC1CCCCC(CC(C)C)C1 | C1CCCNCC1 | 202.327 | 58.6605 | -0.8404 | 3 | 4 | 31 | 62.11 |
CCC(O)C(=O)C1CONC(=S)N1 | CCC(O)C(=O)C1CONC(=S)N1 | true | CCC(C)C(C)C1CCCC(C)C1 | S=C1NCCON1 | 204.251 | 49.9142 | -0.8957 | 4 | 3 | 25 | 70.59 |
CC1=CC23OC=CC2C3S(=O)(=O)N1 | CC1=CC23OC=CC2C3S(=O)(=O)N1 | true | CC1CC(C)(C)C2C3CCCC32C1 | O=S1(=O)NC=CC23OC=CC2C31 | 199.231 | 46.0465 | 0.1043 | 3 | 1 | 22 | 55.4 |
CC1C2(CC=C)CN2N(C)S1(=O)=O | C=CCC12CN1N(C)S(=O)(=O)C2C | false | CCCC12CC1C(C)C(C)(C)C2C | O=S1(=O)CC2CN2N1 | 202.279 | 50.3958 | 0.1956 | 3 | 0 | 27 | 40.39 |
ON=CNC1=CSC2=C1C(O)=CS2 | ON=CNc1csc2scc(O)c12 | false | CCCCC1CCC2CCC(C)C12 | c1cc2ccsc2s1 | 214.271 | 55.268 | 2.4978 | 5 | 3 | 19 | 64.85 |
CCN(C)C(=S)N(OC(C)C)C=C | C=CN(OC(C)C)C(=S)N(C)CC | false | CCC(C)C(C)C(CC)CC(C)C | 202.323 | 59.159 | 2.0085 | 2 | 0 | 31 | 15.71 | |
CCN(OCC(=C)OC)C(=S)NO | C=C(CON(CC)C(=S)NO)OC | false | CCC(C)CCC(CC)C(C)CC | 206.267 | 52.0012 | 0.6637 | 4 | 2 | 27 | 53.96 | |
CC1NN=CC1(C#C)C1=CC=CS1 | C#CC1(c2cccs2)C=NNC1C | false | CCC1(C2CCCC2)CCCC1C | C1=NNCC1c1cccs1 | 190.271 | 55.9197 | 1.5966 | 3 | 1 | 23 | 24.39 |
CC1(C#C)C2N1C(=S)NCC2=NN | C#CC1(C)C2C(=NN)CNC(=S)N21 | false | CCC1CCC(C)C2C1C2(C)CC | N=C1CNC(=S)N2CC12 | 194.263 | 55.0881 | -0.7347 | 3 | 2 | 23 | 53.42 |
OS(=O)(=O)CC1(OC1C1CN1)C=C | C=CC1(CS(=O)(=O)O)OC1C1CN1 | false | CCC1(CC(C)(C)C)CC1C1CC1 | C1NC1C1CO1 | 205.235 | 46.0073 | -0.8304 | 4 | 2 | 24 | 88.84 |
COCCC#CC1=C(O)C=C(O)S1 | COCCC#Cc1sc(O)cc1O | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 198.243 | 51.0196 | 1.5473 | 4 | 2 | 23 | 49.69 |
CCC1CN1C1=NSC2=C1C=NS2 | CCC1CN1c1nsc2sncc12 | false | CCC1CC1C1CCC2CCCC21 | c1nsc2snc(N3CC3)c12 | 211.315 | 56.717 | 2.3514 | 5 | 0 | 22 | 28.79 |
NC1=CSC=C1C(O)=C(O)C1CC1 | Nc1cscc1C(O)=C(O)C1CC1 | false | CC1CCCC1C(C)C(C)C1CC1 | C(=CC1CC1)c1ccsc1 | 197.259 | 53.633 | 2.5249 | 4 | 3 | 24 | 66.48 |
N#CC1CC2=NC3=C(SC=C3)N=C12 | N#CC1Cc2nc3ccsc3nc21 | false | CCC1CC2CC3CCCC3CC12 | c1cc2nc3c(nc2s1)CC3 | 187.227 | 49.473 | 1.85458 | 4 | 0 | 18 | 49.57 |
S=C1NCC=C2C3OCOC3=CN12 | S=C1NCC=C2C3OCOC3=CN12 | true | CC1CCCC2C1CC1CCCC12 | S=C1NCC=C2C3OCOC3=CN12 | 196.231 | 49.4307 | 0.2883 | 3 | 1 | 21 | 33.73 |
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