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(C#N)C1CCC2=C1N=NS2 | CC=C(C#N)C1CCc2snnc21 | false | CCC(CC)C1CCC2CCCC21 | C1Cc2nnsc2C1 | 191.259 | 50.341 | 2.03778 | 4 | 0 | 22 | 49.57 |
CC(O)CCC1NC(=S)N(C)C1=C | C=C1C(CCC(C)O)NC(=S)N1C | false | CC(C)CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 200.307 | 57.3395 | 0.8496 | 2 | 2 | 29 | 35.5 |
CC1CS(=O)(=O)C2C(C=O)N2C1C | CC1CS(=O)(=O)C2C(C=O)N2C1C | true | CCC1C2C(C)C(C)CC(C)(C)C12 | O=S1(=O)CCCN2CC21 | 203.263 | 47.8918 | -0.3514 | 4 | 0 | 26 | 54.22 |
CC1CC(=CC2OC12)C1=CSC=C1 | CC1CC(c2ccsc2)=CC2OC12 | false | CC1CC(C2CCCC2)CC2CC12 | C1=C(c2ccsc2)CCC2OC12 | 192.283 | 54.738 | 2.9387 | 2 | 0 | 25 | 12.53 |
CC1=COCC2C(O1)=CCS2(=O)=O | CC1=COCC2C(=CCS2(=O)=O)O1 | false | CC1CCCC2C(CCC2(C)C)C1 | O=S1(=O)CC=C2OC=COCC21 | 202.231 | 46.4518 | 0.5754 | 4 | 0 | 23 | 52.6 |
CC1NC2CC(=O)ONS(=O)(=O)C12 | CC1NC2CC(=O)ONS(=O)(=O)C12 | true | CC1CCC(C)(C)C2C(C)CC2C1 | O=C1CC2NCC2S(=O)(=O)NO1 | 206.223 | 42.9382 | -1.5034 | 5 | 2 | 23 | 84.5 |
OC1=C2C=CCNC(=S)NC(O1)=N2 | Oc1oc2nc1C=CCNC(=S)N2 | false | CC1CCCCC2CC(C1)CC2C | S=C1NCC=Cc2coc(n2)N1 | 197.219 | 51.4252 | 0.6934 | 4 | 3 | 20 | 70.32 |
NC(=S)NCC1OCC2CCC1N2 | NC(=S)NCC1OCC2CCC1N2 | true | CC(C)CCC1CCC2CCC1C2 | C1CC2COCC1N2 | 201.295 | 54.4738 | -0.661 | 3 | 3 | 28 | 59.31 |
NN1SC(=O)N=C1C1CCOC=C1 | Nn1sc(=O)nc1C1C=COCC1 | false | CC1CC(C)C(C2CCCCC2)C1 | O=c1nc(C2C=COCC2)[nH]s1 | 199.235 | 48.9744 | 0.0362 | 6 | 1 | 22 | 70.14 |
CCC1C(CN)N1NC(=S)NOC | CCC1C(CN)N1NC(=S)NOC | true | CCCC(C)CC1C(CC)C1CC | C1CN1 | 204.299 | 54.6388 | -0.6516 | 4 | 3 | 29 | 62.32 |
CCC(=COC)C1=C(N)C=C(C)S1 | CCC(=COC)c1sc(C)cc1N | false | CCCC(CC)C1CC(C)CC1C | c1ccsc1 | 197.303 | 58.7454 | 3.03602 | 3 | 1 | 28 | 35.25 |
CCCCS(=O)(=O)C(CO)=C(N)N | CCCCS(=O)(=O)C(CO)=C(N)N | true | CCCCC(C)(C)C(CC)C(C)C | 208.283 | 51.1814 | -0.7199 | 5 | 3 | 29 | 106.41 | |
CC(=C)C(=NNS(C)(=O)=O)C1CN1 | C=C(C)C(=NNS(C)(=O)=O)C1CN1 | false | CC(C)C(CCC(C)(C)C)C1CC1 | C1CN1 | 203.267 | 52.0192 | -0.5605 | 4 | 2 | 26 | 80.47 |
CS(=O)(=O)NC(CC1CC1)=CCN | CS(=O)(=O)NC(=CCN)CC1CC1 | false | CCCC(CC1CC1)CC(C)(C)C | C1CC1 | 204.295 | 52.4579 | 0.1783 | 3 | 2 | 29 | 72.19 |
CC1=NN=NN2C1=CC(Cl)=C2C=C | C=Cc1c(Cl)cc2c(C)nnnn12 | false | CCC1C(C)CC2C(C)CCCC12 | c1cc2cnnnn2c1 | 194.625 | 50.62 | 1.72912 | 4 | 0 | 20 | 43.08 |
NC(=S)N1CC2OC22C=NOC2C1 | NC(=S)N1CC2ON=CC23OC3C1 | false | CC(C)C1CC2CCCC23CC3C1 | C1=NOC2CNCC3OC123 | 199.235 | 49.3274 | -0.9322 | 4 | 1 | 22 | 63.38 |
NC(=O)C(=C)C1=CNC(=S)NCC1 | C=C(C(N)=O)C1=CNC(=S)NCC1 | false | CC1CCCC(C(C)C(C)C)CC1 | S=C1NC=CCCN1 | 197.263 | 54.7708 | -0.2204 | 2 | 3 | 24 | 67.15 |
C=C1CNC2=C1S(=O)(=O)C=CCO2 | C=C1CNC2=C1S(=O)(=O)C=CCO2 | true | CC1CCC2CCCCC(C)(C)C12 | C=C1CNC2=C1S(=O)(=O)C=CCO2 | 199.231 | 48.1805 | 0.2736 | 4 | 1 | 22 | 55.4 |
ClC1=COC=C1C1NC2C=NNC12 | Clc1cocc1C1NC2C=NNC21 | false | CC1CCCC1C1CC2CCCC21 | C1=NNC2C1NC2c1ccoc1 | 197.625 | 48.7984 | 0.9035 | 4 | 2 | 21 | 49.56 |
CC1N=C(N)C(C)C(C)(C)S1(=O)=O | CC1C(N)=NC(C)S(=O)(=O)C1(C)C | false | CC1CC(C)C(C)(C)C(C)(C)C1C | O=S1(=O)CCC=NC1 | 204.295 | 53.2472 | 0.5327 | 4 | 1 | 29 | 72.52 |
CC12NC1C=C(OS(C)(=O)=O)C2O | CC12NC1C=C(OS(C)(=O)=O)C2O | true | CC1C(CC(C)(C)C)CC2CC21C | C1=CC2NC2C1 | 205.235 | 45.3473 | -1.0485 | 5 | 2 | 24 | 85.54 |
NC1=C(Cl)C=C2C(CO)ON=CN12 | Nc1c(Cl)cc2n1C=NOC2CO | false | CCC1CCCC2C(C)C(C)CC12 | C1=NOCc2cccn21 | 201.613 | 48.6562 | 0.5787 | 5 | 2 | 21 | 72.77 |
NC1CC2NC(=S)NOC3C2C13N | NC1CC2NC(=S)NOC3C2C13N | true | CC1CCC2C3C(C1)CC(C)C23C | S=C1NOC2C3CCC(N1)C32 | 200.267 | 50.5312 | -1.8088 | 4 | 4 | 25 | 85.33 |
CC=CN(C1C(O)C1O)C(=S)NN | CC=CN(C(=S)NN)C1C(O)C1O | false | CCCC(C(C)CC)C1C(C)C1C | C1CC1 | 203.267 | 52.3757 | -1.3258 | 4 | 4 | 26 | 81.75 |
NC1=CC(CC2=NC(=O)SN2)=CN1 | Nc1cc(Cc2nc(=O)s[nH]2)c[nH]1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=c1nc(Cc2cc[nH]c2)[nH]s1 | 196.235 | 50.7458 | 0.3325 | 4 | 3 | 21 | 87.56 |
CN=C1NC(C)=C(S1)C#CC=NN | CN=c1[nH]c(C)c(C#CC=NN)s1 | false | CCCCCC1CC(CC)CC1C | N=c1[nH]ccs1 | 194.263 | 54.4511 | 0.21112 | 4 | 2 | 23 | 66.53 |
CNC1=C2C(C)C=CON2C=C1Cl | CNc1c(Cl)cn2c1C(C)C=CO2 | false | CCC1C(C)CC2CCCC(C)C21 | C1=COn2cccc2C1 | 198.653 | 53.1237 | 2.2426 | 3 | 1 | 24 | 26.19 |
CNC1CC(C=C)(C1N)S(N)(=O)=O | C=CC1(S(N)(=O)=O)CC(NC)C1N | false | CCC1CC(CC)(C(C)(C)C)C1C | C1CCC1 | 205.283 | 51.4753 | -1.4813 | 4 | 3 | 28 | 98.21 |
OCC1=NC(CC=C)S(=O)(=O)ON1 | C=CCC1N=C(CO)NOS1(=O)=O | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)CN=CNO1 | 206.223 | 46.2633 | -0.856 | 6 | 2 | 23 | 87.99 |
CC1COCC=CC(N1)S(O)(=O)=O | CC1COCC=CC(S(=O)(=O)O)N1 | false | CC1CCCCCC(C(C)(C)C)C1 | C1=CCOCCNC1 | 207.251 | 47.8933 | -0.2352 | 4 | 2 | 26 | 75.63 |
C=C1C(=N)NC(C=O)C(=O)S1(=O)=O | C=C1C(=N)NC(C=O)C(=O)S1(=O)=O | true | CCC1CC(C)C(C)C(C)(C)C1C | C=C1C(=N)NCC(=O)S1(=O)=O | 202.191 | 43.7812 | -1.41053 | 5 | 2 | 19 | 104.16 |
C=C(ON1N=CSC1=N)C#CC#N | C=C(C#CC#N)On1ncsc1=N | false | CCCCC(C)CC1CCCC1C | N=c1[nH]ncs1 | 192.203 | 45.0677 | -0.10665 | 6 | 1 | 17 | 74.69 |
CCC(N)C1=C(C)SC=C1OC=O | CCC(N)c1c(OC=O)csc1C | false | CCCC1CCC(C)C1C(C)CC | c1ccsc1 | 199.275 | 52.9674 | 2.00152 | 4 | 1 | 26 | 52.32 |
CCN=C(N)C(O)S(=O)(=O)C(C)O | CCN=C(N)C(O)S(=O)(=O)C(C)O | true | CCCC(C)C(C)C(C)(C)C(C)C | 210.255 | 48.7708 | -1.565 | 5 | 3 | 27 | 112.98 | |
COCC1CC(C)CS(=O)(=O)N1C | COCC1CC(C)CS(=O)(=O)N1C | true | CCCC1CC(C)CC(C)(C)C1C | O=S1(=O)CCCCN1 | 207.295 | 50.9948 | 0.3028 | 3 | 0 | 30 | 46.61 |
CN(C1C2CCC1N2)C1=NSC=C1 | CN(c1ccsn1)C1C2CCC1N2 | false | CC(C1CCCC1)C1C2CCC1C2 | c1cc(NC2C3CCC2N3)ns1 | 195.291 | 54.2507 | 1.0821 | 4 | 1 | 26 | 28.16 |
CC1CN(C=NN)C(=O)S(=O)(=O)O1 | CC1CN(C=NN)C(=O)S(=O)(=O)O1 | true | CCCC1CC(C)CC(C)(C)C1C | O=C1NCCOS1(=O)=O | 207.211 | 44.2482 | -0.9411 | 6 | 1 | 22 | 102.06 |
CNC(=S)N1CC2(CNC2)OC=N1 | CNC(=S)N1CC2(CNC2)OC=N1 | true | CCC(C)C1CCCC2(CCC2)C1 | C1=NNCC2(CNC2)O1 | 200.267 | 53.5414 | -0.8918 | 4 | 2 | 25 | 48.89 |
CC(C)C(C)N1SC(=O)C(C=O)=C1 | CC(C)C(C)n1cc(C=O)c(=O)s1 | false | CCC1CC(C(C)C(C)C)CC1C | O=c1cc[nH]s1 | 199.275 | 53.5155 | 1.9393 | 4 | 0 | 26 | 39.07 |
CN1CC1S(=O)(=O)C(=C)C1CC1O | C=C(C1CC1O)S(=O)(=O)C1CN1C | false | CC1CC1C(C)C(C)(C)C1CC1C | C=C(C1CC1)S(=O)(=O)C1CN1 | 203.263 | 48.5916 | -0.4328 | 4 | 1 | 26 | 57.38 |
NN1CC2C3C4CNC3C4N2C1=S | NN1CC2C3C4CNC3C4N2C1=S | true | CC1CC2C3C4CCC3C4C2C1C | S=C1NCC2C3C4CNC3C4N12 | 196.279 | 51.6771 | -1.2688 | 3 | 2 | 25 | 44.53 |
CC1N(C=NO)C2=CSN=C2C1=O | CC1C(=O)c2nscc2N1C=NO | false | CCCC1C(C)C(C)C2CCCC12 | O=C1CNc2csnc21 | 197.219 | 48.664 | 0.9518 | 5 | 1 | 20 | 65.79 |
NC1CC2OC3=NC(=N)SN3C2C1 | N=c1nc2n(s1)C1CC(N)CC1O2 | false | CC1CC2CC3CC(C)CC3C2C1 | N=c1nc2n(s1)C1CCCC1O2 | 198.251 | 46.6211 | -0.15273 | 6 | 2 | 23 | 76.92 |
C=C1OCOC1CC1NCS1(=O)=O | C=C1OCOC1CC1NCS1(=O)=O | true | CC1CCCC1CC1CCC1(C)C | C=C1OCOC1CC1NCS1(=O)=O | 205.235 | 45.2925 | -0.4353 | 5 | 1 | 24 | 64.63 |
OS(=O)(=O)C(CC#C)C=CCC=O | C#CCC(C=CCC=O)S(=O)(=O)O | false | CCCCCC(CCC)C(C)(C)C | 202.231 | 48.6076 | 0.4113 | 3 | 1 | 23 | 71.44 | |
CC1CC2(CN(C(N)=S)C(=C)C2)N1 | C=C1CC2(CC(C)N2)CN1C(N)=S | false | CC1CC2(C1)CC(C)C(C(C)C)C2 | C=C1CC2(CCN2)CN1 | 197.307 | 57.1941 | 0.57 | 2 | 2 | 28 | 41.29 |
C=CCOC1CC=CC2=NSC=C12 | C=CCOC1CC=Cc2nscc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2nscc2CC1 | 193.271 | 54.655 | 2.8037 | 3 | 0 | 24 | 22.12 |
CC(C)C1C(O)C1NC1=NN=CS1 | CC(C)C1C(O)C1Nc1nncs1 | false | CC(C)C1C(C)C1CC1CCCC1 | c1nnc(NC2CC2)s1 | 199.279 | 51.6545 | 0.9653 | 5 | 2 | 26 | 58.04 |
CC(C)(C)C=CC1CCS(=O)(=O)O1 | CC(C)(C)C=CC1CCS(=O)(=O)O1 | true | CC(C)(C)CCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 204.291 | 51.8718 | 1.7074 | 3 | 0 | 29 | 43.37 |
ON=CC(OC=C)C1NCS1(=O)=O | C=COC(C=NO)C1NCS1(=O)=O | false | CCCC(CCC)C1CCC1(C)C | O=S1(=O)CNC1 | 206.223 | 46.059 | -0.7233 | 6 | 2 | 23 | 87.99 |
CC1(C)OC(C=C1C#C)S(O)(=O)=O | C#CC1=CC(S(=O)(=O)O)OC1(C)C | false | CCC1CC(C(C)(C)C)CC1(C)C | C1=CCOC1 | 202.231 | 47.4166 | 0.5687 | 3 | 1 | 23 | 63.6 |
CN1C2C3CC(C)(O3)C2NNC1=S | CN1C(=S)NNC2C1C1CC2(C)O1 | false | CC1CCC2C(C3CC2(C)C3)C1C | S=C1NNC2C3CC(O3)C2N1 | 199.279 | 52.1034 | -0.3907 | 3 | 2 | 26 | 36.53 |
CS(=O)(=O)C1=NN=CN2CC12C=C | C=CC12CN1C=NN=C2S(C)(=O)=O | false | CCC12CC1CCCC2C(C)(C)C | C1=NN=CN2CC12 | 199.235 | 50.4048 | -0.3732 | 5 | 0 | 22 | 61.87 |
COCC1CCNC(C=C)S1(=O)=O | C=CC1NCCC(COC)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | O=S1(=O)CCCNC1 | 205.279 | 51.1885 | -0.0784 | 4 | 1 | 28 | 55.4 |
CC1(CN1C(=O)NS(C)(=O)=O)C=C | C=CC1(C)CN1C(=O)NS(C)(=O)=O | false | CCC1(C)CC1C(C)CC(C)(C)C | C1CN1 | 204.251 | 48.6835 | -0.0841 | 3 | 1 | 25 | 66.25 |
CCC=CC(=C)CNC(=S)NNC | C=C(C=CCC)CNC(=S)NNC | false | CCCCC(C)CCC(C)CCC | 199.323 | 61.3671 | 1.1073 | 2 | 3 | 30 | 36.09 | |
CC1=CCOC(C=CS(N)(=O)=O)=C1 | CC1=CCOC(C=CS(N)(=O)=O)=C1 | true | CC1CCCC(CCC(C)(C)C)C1 | C1=CCOC=C1 | 201.247 | 50.0392 | 0.649 | 3 | 1 | 24 | 69.39 |
ON1N=CC(=O)C(=O)C(Cl)=C1C=C | C=Cc1c(Cl)c(=O)c(=O)cnn1O | false | CCC1C(C)CCC(C)C(C)C1C | O=c1cc[nH]ncc1=O | 200.581 | 47.0525 | 0.1372 | 5 | 1 | 18 | 72.19 |
O=CC1CC11CNC(=S)N1CC#N | N#CCN1C(=S)NCC12CC2C=O | false | CCCC1C(C)CCC12CC2CC | S=C1NCC2(CC2)N1 | 195.247 | 49.8217 | -0.34232 | 3 | 1 | 22 | 56.13 |
CC1=NC2=C(CC3C(CC=C)N23)S1 | C=CCC1C2Cc3sc(C)nc3N12 | false | CCCC1C2CC3CC(C)CC3C12 | c1nc2c(s1)CC1CN21 | 192.287 | 55.424 | 2.14092 | 3 | 0 | 25 | 15.9 |
NC1COC2CC2OS(=O)(=O)C#C1 | NC1C#CS(=O)(=O)OC2CC2OC1 | false | CC1CCC2CC2CC(C)(C)CC1 | O=S1(=O)C#CCCOC2CC2O1 | 203.219 | 43.9012 | -1.2079 | 5 | 1 | 22 | 78.62 |
CN=CN1CC1S(=O)(=O)CC#CC | CC#CCS(=O)(=O)C1CN1C=NC | false | CCCCC(C)(C)C1CC1CCC | C1CN1 | 200.263 | 52.1468 | -0.2757 | 3 | 0 | 25 | 49.51 |
O=S1(=O)NC2C3C2C2NC3CC2N1 | O=S1(=O)NC2CC3NC2C2C(N1)C32 | false | CC1(C)CC2CC3CC2C2C(C1)C32 | O=S1(=O)NC2CC3NC2C2C(N1)C32 | 201.251 | 45.0759 | -1.8487 | 3 | 3 | 24 | 70.23 |
CN1C2COC2C2(CC2)CNC1=S | CN1C(=S)NCC2(CC2)C2OCC21 | false | CC1CCC2(CC2)C2CCC2C1C | S=C1NCC2(CC2)C2OCC2N1 | 198.291 | 53.5587 | 0.3539 | 2 | 1 | 27 | 24.5 |
NCC1OS(=O)(=O)CN2CC2C=C1 | NCC1C=CC2CN2CS(=O)(=O)O1 | false | CCC1CCC2CC2CC(C)(C)C1 | O=S1(=O)CN2CC2C=CCO1 | 204.251 | 47.3482 | -1.1284 | 5 | 1 | 25 | 72.4 |
CC1=C2C3OC3C(=N)NNC2=NS1 | Cc1snc2c1C1OC1C(=N)NN2 | false | CC1CCC2CCC(C)C2C2CC12 | N=C1NNc2nscc2C2OC12 | 196.235 | 48.9501 | 0.79879 | 5 | 3 | 21 | 73.33 |
NC1=CN=CC(OC2=CSN=C2)=N1 | Nc1cncc(Oc2cnsc2)n1 | false | CC1CCCC(CC2CCCC2)C1 | c1cnc(Oc2cnsc2)cn1 | 194.219 | 48.6324 | 1.3076 | 6 | 1 | 19 | 73.92 |
CNC1=CSC(N)=C1C=NN(C)C | CNc1csc(N)c1C=NN(C)C | false | CCC1CCC(C)C1CCC(C)C | c1ccsc1 | 198.295 | 59.5591 | 1.2675 | 5 | 2 | 27 | 53.65 |
CCC1NN(C)C(=S)NCC2CC12 | CCC1NN(C)C(=S)NCC2CC21 | false | CCC1CC(C)C(C)CCC2CC12 | S=C1NCC2CC2CNN1 | 199.323 | 57.1754 | 0.7256 | 2 | 2 | 30 | 27.3 |
NS(=O)(=O)NCCC(O)C(=C)CO | C=C(CO)C(O)CCNS(N)(=O)=O | false | CCC(C)C(C)CCCC(C)(C)C | 210.255 | 47.9595 | -1.921 | 4 | 4 | 27 | 112.65 | |
O=S1(=O)CCC2(CO2)C(CO1)C#N | N#CC1COS(=O)(=O)CCC12CO2 | false | CCC1CCC(C)(C)CCC12CC2 | O=S1(=O)CCC2(CCO1)CO2 | 203.219 | 42.1418 | -0.35472 | 5 | 0 | 22 | 79.69 |
CC(=CC1CNC1)C1=NSC(O)=C1 | CC(=CC1CNC1)c1cc(O)sn1 | false | CC1CCC(C(C)CC2CCC2)C1 | C(=CC1CNC1)c1ccsn1 | 196.275 | 53.7895 | 1.4714 | 4 | 2 | 25 | 45.15 |
NC(=S)N1CC1CN1C=NC2CC12 | NC(=S)N1CC1CN1C=NC2CC21 | false | CC(C)C1CC1CC1CCC2CC12 | C1=NC2CC2N1CC1CN1 | 196.279 | 54.6704 | -0.601 | 3 | 1 | 25 | 44.63 |
CC(O)C(O)=CC1=CSN=C1C=C | C=Cc1nscc1C=C(O)C(C)O | false | CCC1CCCC1CC(C)C(C)C | c1cnsc1 | 197.259 | 54.4916 | 2.0658 | 4 | 2 | 24 | 53.35 |
CC(C)(O)C1=C2SC(=N)NN2C=C1 | CC(C)(O)c1ccn2[nH]c(=N)sc12 | false | CC1CC2CCC(C(C)(C)C)C2C1 | N=c1[nH]n2cccc2s1 | 197.263 | 50.7242 | 1.03577 | 4 | 3 | 24 | 64.28 |
CCC12NC(=O)C(C1(C)C)S2(=O)=O | CCC12NC(=O)C(C1(C)C)S2(=O)=O | true | CCC12CC(C)C(C1(C)C)C2(C)C | O=C1NC2CC1S2(=O)=O | 203.263 | 47.6535 | 0.0457 | 3 | 1 | 26 | 63.24 |
NC1COC2=C(NS1(=O)=O)OCC2 | NC1COC2=C(NS1(=O)=O)OCC2 | true | CC1CCC2CCCC2CC1(C)C | O=S1(=O)CCOC2=C(N1)OCC2 | 206.223 | 43.5779 | -1.1898 | 5 | 2 | 23 | 90.65 |
CC1C2C1(O)C=C(CC=C)S2(=O)=O | C=CCC1=CC2(O)C(C)C2S1(=O)=O | false | CCCC1CC2(C)C(C)C2C1(C)C | O=S1(=O)C=CC2CC21 | 200.259 | 49.7186 | 0.6242 | 3 | 1 | 25 | 54.37 |
CC1=NC(C)(CCC#N)S(=O)(=O)N1 | CC1=NC(C)(CCC#N)S(=O)(=O)N1 | true | CCCCC1(C)CC(C)CC1(C)C | O=S1(=O)CN=CN1 | 201.251 | 48.4165 | 0.35778 | 4 | 1 | 24 | 82.32 |
CC1=C2C(Cl)=COC2=C(O1)N1CC1 | Cc1oc(N2CC2)c2occ(Cl)c12 | false | CC1CCC2C(C3CC3)CC(C)C12 | c1cc2coc(N3CC3)c2o1 | 197.621 | 50.44 | 2.80762 | 3 | 0 | 21 | 29.29 |
CNC(=S)NC(=CC(C)C)C(C)C | CNC(=S)NC(=CC(C)C)C(C)C | true | CCC(C)CC(CC(C)C)C(C)C | 200.351 | 62.5524 | 2.2762 | 1 | 2 | 33 | 24.06 | |
CC(=C)C(O)COC1COS1(=O)=O | C=C(C)C(O)COC1COS1(=O)=O | false | CC(C)C(C)CCC1CCC1(C)C | O=S1(=O)CCO1 | 208.235 | 45.4326 | -0.3739 | 5 | 1 | 25 | 72.83 |
CN=CN(N)C1=C2CCC2=C(O)S1 | CN=CN(N)c1sc(O)c2c1CC2 | false | CCCC(C)C1CC(C)C2CCC21 | c1scc2c1CC2 | 197.263 | 54.4742 | 0.8905 | 4 | 2 | 24 | 61.85 |
CS(=O)(=O)C1=COCC(=C)N1C=N | C=C1COC=C(S(C)(=O)=O)N1C=N | false | CCC1C(C)CCCC1C(C)(C)C | C=C1COC=CN1 | 202.235 | 48.6415 | 0.28287 | 4 | 1 | 23 | 70.46 |
CC1=C(Cl)C(C)=C(CO)N(N)C1=N | Cc1c(Cl)c(C)c(=N)n(N)c1CO | false | CCC1C(C)C(C)C(C)C(C)C1C | N=c1cccc[nH]1 | 201.657 | 50.8439 | 0.44391 | 4 | 3 | 25 | 75.03 |
CCC#CC1=CC=C(NC)C(Cl)=C1 | CCC#Cc1ccc(NC)c(Cl)c1 | false | CCCCC1CCC(CC)C(C)C1 | c1ccccc1 | 193.677 | 58.1677 | 3.1432 | 1 | 1 | 25 | 12.03 |
CC1CC(=C)C2=C(NC1=N)SN=N2 | C=C1CC(C)C(=N)Nc2snnc21 | false | CC1CC(C)C2CCCC2CC1C | C=C1CCC(=N)Nc2snnc21 | 194.263 | 54.0734 | 1.98027 | 4 | 2 | 23 | 61.66 |
OC1(CC(=O)CC2=CSC=C12)C#N | N#CC1(O)CC(=O)Cc2cscc21 | false | CCC1(C)CC(C)CC2CCCC21 | O=C1CCc2cscc2C1 | 193.227 | 47.1568 | 0.97458 | 4 | 1 | 20 | 61.09 |
CC(C)C1=C(C)OC(C(N)=C)=C1Cl | C=C(N)c1oc(C)c(C(C)C)c1Cl | false | CC(C)C1CC(C)C(C(C)C)C1C | c1ccoc1 | 199.681 | 55.7654 | 3.29422 | 2 | 1 | 27 | 39.16 |
CC(C)C1(CC1)S(=O)(=O)C(=O)C#N | CC(C)C1(S(=O)(=O)C(=O)C#N)CC1 | false | CCC(C)C(C)(C)C1(C(C)C)CC1 | C1CC1 | 201.247 | 46.3428 | 0.63998 | 4 | 0 | 24 | 75 |
CCCNS(=O)(=O)C1=COC2CC12 | CCCNS(=O)(=O)C1=COC2CC12 | true | CCCCC(C)(C)C1CCC2CC21 | C1=CC2CC2O1 | 203.263 | 48.2765 | 0.5759 | 3 | 1 | 26 | 55.4 |
C=C1CNC(=S)N1C(=N)CCC#N | C=C1CNC(=S)N1C(=N)CCC#N | true | CCCCC(C)C1C(C)CCC1C | C=C1CNC(=S)N1 | 194.263 | 54.1534 | 0.97125 | 3 | 2 | 23 | 62.91 |
O=S1(=O)CNC2C3CCCC(N3)C12 | O=S1(=O)CNC2C3CCCC(N3)C21 | false | CC1(C)CCC2C3CCCC(C3)C21 | O=S1(=O)CNC2C3CCCC(N3)C21 | 202.279 | 49.0612 | -0.7766 | 4 | 2 | 27 | 58.2 |
CC1=C2CC3CC(NC2=CS1)C3=O | Cc1scc2c1CC1CC(N2)C1=O | false | CC1CCC2CC3CC(CC12)C3C | O=C1C2Cc3cscc3NC1C2 | 193.271 | 53.2847 | 1.98212 | 3 | 1 | 24 | 29.1 |
NCC(=C)C1=C(N=CS1)C(N)CO | C=C(CN)c1scnc1C(N)CO | false | CCC(C)C1CCCC1C(C)CC | c1cscn1 | 199.279 | 54.2166 | 0.1071 | 5 | 3 | 26 | 85.16 |
CC1C(=C)N2C(=O)CC2(C)S1(=O)=O | C=C1C(C)S(=O)(=O)C2(C)CC(=O)N12 | false | CC1CC2(C)C1C(C)C(C)C2(C)C | C=C1CS(=O)(=O)C2CC(=O)N12 | 201.247 | 47.3898 | 0.2655 | 3 | 0 | 24 | 54.45 |
CCC(O)C1=C(CNC)NSC1=N | CCC(O)c1c(CNC)[nH]sc1=N | false | CCCC1CCC(C)C1C(C)CC | N=c1cc[nH]s1 | 201.295 | 52.5389 | 0.71847 | 4 | 4 | 28 | 71.9 |
CC1OC(C#C)C2=C1C(=O)N(C)S2 | C#CC1OC(C)c2c1sn(C)c2=O | false | CCC1CC(C)C2C(C)C(C)CC12 | O=c1[nH]sc2c1COC2 | 195.243 | 50.634 | 1.2123 | 4 | 0 | 22 | 31.23 |
OC1C2C1C(=O)CC1=C2C(Cl)=CS1 | O=C1Cc2scc(Cl)c2C2C(O)C12 | false | CC1CCC2CC(C)C3C(C)C3C12 | O=C1Cc2sccc2C2CC12 | 214.673 | 50.2778 | 1.601 | 3 | 1 | 20 | 37.3 |
CC12CN1CC=C(C#C)S(=O)(=O)C2 | C#CC1=CCN2CC2(C)CS1(=O)=O | false | CCC1CCC2CC2(C)CC1(C)C | O=S1(=O)C=CCN2CC2C1 | 197.259 | 50.6808 | 0.0062 | 3 | 0 | 24 | 37.15 |
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